RSC - CrystEngComm latest articles

Understanding of Mirabegron Edisylate Hydrate Conversion and Solvate Characterisation

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D5CE00592B, Paper

Margareta Cristina Balogh, Boe M Claybourn, Thierry Bonnaud, Mateusz B. Pitak
A good understanding of the solid-state properties of drug molecules is essential to drug development. Mirabegron is a first in class β3-adrenoceptor agonist, marketed as a free form practically insoluble...
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Effect of Substrate Rotation and Offset on Film Thickness Uniformity in Concave-Target Magnetron Sputtering

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D5CE01219H, Paper

Jiachen Dong, Fan Sheng, Pei Li, Baozhang Zhao, Li Zhang, Wei Zou, Mei Wang, Zhengwang Cheng
Thickness uniformity represents a critical quality metric for film deposition, in which controlling wafer-scale non-uniformity is a fundamental but vital requirement for advanced semiconductor manufacturing. Prior studies have demonstrated that...
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Coordination pyramid inversion, angular cluster core and homochiral single-stranded helix formation in polynuclear Mn(II) assemblies supported by bicompartmental salen type ligand based on o-xylylenediamine platform

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00172F, Paper

Ilya Denisovich Shutilov, Pavel A. Volodin, Lyubov V Frantsuzova, Aidar Timergalievich Gubaidullin, Alexander Ovsyannikov, Svetlana Evgenievna Solovieva, Igor Sergeevich Antipin
Despite the rich history, salen-type compartmental ligands still attract considerable attention due to the wide potential applications of their complexes. By varying the flexibility of the spacer group, connecting two...
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Solid–liquid equilibria in the aqueous chiral homophenylalanine system and solid-state characterisation of the racemic species

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00109B, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Axel Schultheis, Klaus Merz, Vico Tenberg, Heike Lorenz
The racemic compound forming character of the chiral D-/L-homophenylalanine/water system was revealed, single crystal structures of the L- and DL-species obtained, and a decomposition-dominated thermal behaviour of the racemic compound found.
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The host potential of N,N’-bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine for the xylene and ethylbenzene isomers, and its selectivity behaviour in mixed guest solutions

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00160B, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Benita Barton, Muhammad-Ameen Adam, Eric Cyriel Hosten
The crystallization of N,N’-bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine (H) from each of the xylene and ethylbenzene isomers (o-Xy, m-Xy, p-Xy and EB) revealed that only the xylenes formed inclusion compounds with this host species,...
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Investigating the Synergistic Strengthening in Additively Manufactured CuCrZr Alloys: An In-situ Study of Heterogeneous Microstructure Deformation and CPFEM Analysis

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00024J, Paper

Dongxu Han, Haijun Pan, Zhan Huang, Guili Xu, Songwei Wang, Guangyu Li
Additive manufacturing of CuCrZr alloys produces unique heterogeneous microstructures of co-existing coarse and fine grains, leading to high room-temperature strength. However, the specific mechanisms governing this enhancement are not yet...
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Atom orientation in SBU-induced conformational isomerism in hydroxamate-based In-MOFs

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00133E, Paper

Changmeng Yang, Yingxiang Bai, Ruwei Shen, Dunru Zhu
Three novel In-MOFs 1–3 based on 1,4-benzenedihydroxamic acid have been synthesized and characterized by X-ray crystallography. 1 and 2 are conformational isomers induced by the atom orientation in the SBU, while 3 is a 2D sql network.
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The crystal engineering foundations of the MOF Nobel Prize

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE90173A, Editorial

Nathaniel L. Rosi, Shuhei Furukawa, Stuart R. Batten, Christian J. Doonan
Nathaniel Rosi, Shuhei Furukawa and Stuart Batten share their experiences of working on MOFs in future Nobel-winning laboratories.
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Halogen-modulated zinc-based 0D hybrids for high-efficiency blue light emission

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00125D, Paper

Cheng-Fang Zhang, Wen-He Zhong, Peng-Cheng Ma, Jia-Jia Zhao, Ting Cheng, Li-Zhuang Chen
This paper reports the facile synthesis of zero-dimensional (0D) organic–inorganic hybrid zinc halides: 2ABZnCl₂, 2ABZnBr₂, and 2ABZnI₂ (where 2AB is 2-aminobenzamide).
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Regulating memristor performance of organic–inorganic hybrid polyoxometalates via counter cations

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00045B, Communication

Hui-Xue Lei, Ze-Xun Zhang, Xin-Xiong Li, Qiao-Huang Wei, Hao-Hong Li, Shou-Tian Zheng
Here, two new isostructural 2D inorganic–organic hybrid polyoxometalates with different counter cations were synthesized, and modulating counterions was shown to effectively tune the performance of POM-based resistive random-access memory.
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Synthesis and sorption-induced phase transformation of Co-based zeolitic imidazolate framework polymorphs

CrystEngComm, 2026, 28,2250-2262
DOI: 10.1039/D5CE01115A, Paper

Nadiia V. Roik, Iryna M. Trofymchuk, Lyudmila F. Sharanda, Peter Švec, Oleksandr S. Roik
The synthesis of Co-ZIF polymorphs was realized in an aqueous medium. The variation of reaction mixture composition along with the metal precursor addition strategy allowed to prepare leaf-like, cuboid, pitaya-like, and rhombic dodecahedron Co-ZIFs.
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Substituent effects in the crystallization of Zr-hydroxamate metal–organic frameworks

CrystEngComm, 2026, 28,2120-2124
DOI: 10.1039/D6CE00114A, Communication

Yuxin Liu, Zhen-Wu Shao, Xiangping Duan, Chaozhi Xiong, Xiaoting Li, Chong Liu
Di-halogen substituents direct Zr-hydroxamate MOF crystallization, switching topology without loss of robustness, whereas mono-halogenation blocks crystallization. DFT reveals linker symmetry governs cooperative coordination and crystalline order.
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Investigation on the effect of V-type defects on the properties of GaN crystals and the formation mechanism of surface V-type defects in GaN crystals

CrystEngComm, 2026, 28,2263-2273
DOI: 10.1039/D6CE00035E, Paper

Lei Liu, Zhaohua Yu, Guodong Wang, Defu Sun, Zhanguo Qi, Lei Zhang, Yong Wang
This paper describes dislocations as the cause of V-shaped defects, while the principle of minimum energy serves as the direct physical driving force.
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Synthesis of 2,7-dioctylbiphenylenodithiophenes for use as organic semiconducting materials in solution-processed organic thin-film transistors

CrystEngComm, 2026, 28,2234-2242
DOI: 10.1039/D5CE01050K, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Makoto Watanabe, Masato Miyashita, Takashi Fukuda, Shinya Oku
The three biphenylenodithiophene compounds (C8-B1-BPDT, C8-B2-BPDT, C8-L-BPDT) were synthesized as a new π-core system. C8-B1-BPDT adopted a layer-by-layer structure to show a mobility of 0.58 cm² V⁻¹ s⁻¹ by drop casting method.
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Molecular dynamics insights into the healing mechanism and mechanical recovery of fractured nanoporous gold via cold welding

CrystEngComm, 2026, 28,2207-2225
DOI: 10.1039/D6CE00050A, Paper

Yuhang Zhang, Yiqun Hu, Feixiang Tang, Suhang Ding
This work reveals that cold welding enables the structural and mechanical restoration of fractured nanoporous gold. Four distinct welding modes (head-to-head, side-to-side, side-to-head, and non-welded ligaments) are identified.
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Construction of a three-dimensional flower-like Bi2S3/BiOCl S-scheme heterojunction and its efficient photocatalytic degradation of ciprofloxacin

CrystEngComm, 2026, 28,2182-2191
DOI: 10.1039/D6CE00059B, Paper

Yu Zhang, Ying Luo, Yangang Sun
A Bi₂S₃/BiOCl S-scheme heterojunction was constructed via co-precipitation and ion exchange. The intimate interfacial contact and built-in electric field facilitate the separation of photogenerated carriers while preserving strong redox capability.
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Study on the influence of the spatial distribution of nitrogen concentration on the uniformity of GaN crystal growth using the Na-flux method

CrystEngComm, 2026, 28,2173-2181
DOI: 10.1039/D6CE00002A, Paper

Ning Tang, ZhiWei Si, XiaoHui Peng, Tao Zhang, MengYa Li, KeXin Chen, ZongLiang Liu, Ke Xu
Study on the non-uniformity of thickness and quality in GaN crystals grown by Na-flux method.
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Co-amorphous system of icaritin–sodium taurodeoxycholate with improved solubility, antitumor efficacy and oral bioavailability

CrystEngComm, 2026, 28,2192-2206
DOI: 10.1039/D6CE00030D, Paper

Tao Zhou, Haoxue Zhang, Xianghan Zhang, Lu Wang, Tingchi Wen, Jun He, Yixin Qian
The figure represents the preparation of the ICT-STD co-amorphous system via solvent evaporation, alongside its enhanced dissolution, antitumor efficacy, and improved oral bioavailability in rats.
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Bubble behavior in titanium doped sapphire crystals: from micro to macro scale

CrystEngComm, 2026, 28,2125-2142
DOI: 10.1039/D5CE01214G, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Nicolas Pruneau, Faiza Mokhtari, Abdeldjelil Nehari, Romain Jandot, Ahmed Nouri, Omar Boucheikha, Kheirreddine Lebbou
Titanium-doped sapphire crystals: from small to large scale.
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A review of co-catalyst modified BiVO4-based electrodes for efficient solar water splitting

CrystEngComm, 2026, 28,2104-2119
DOI: 10.1039/D5CE00997A, Highlight

Yulong Jia, Ying Ma
This review exhibits the current research and future perspectives of different co-catalyst modified BiVO₄-based electrodes for solar water splitting.
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Substituent effect on the synthesis and magnetic properties of carboxylic acid ligand coordinated dysprosium complexes

CrystEngComm, 2026, 28,2243-2249
DOI: 10.1039/D5CE01195G, Paper

Chen-Yang Liu, Qing-Yun Zhang, Cai-Xia Zhan, Chen Cao, Fu-Hui Zhong, Xiao-Yue Zheng, Yan Peng, Sui-Jun Liu, Zhao-Bo Hu, He-Rui Wen
Three Dy(III) compounds have been synthesized through changing the substituents of carboxylate ligands. The electron donating and withdrawing abilities of carboxylate ligands lead to variations in the overall structures and magnetic properties.
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Thermal field simulation and optimization of 12-inch SiC crystals grown in a novel resistance heating furnace

CrystEngComm, 2026, 28,2164-2172
DOI: 10.1039/D6CE00027D, Paper

WeiTian Li, Dan Liu, Song Yang, ShaoYi Jiang, XueChao Liu, YunZhou Xue, JianChao Gong, Lin Du, MingGao Ding, Ying Wang, ShaoLong He, Min Jin, LianYi Xu, RongBin Li, Pan Gao
Silicon carbide (SiC) has been widely adopted in power electronics and radio frequency devices owing to its excellent physical properties.
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Realization of 4-inch diameter and thick β-Ga2O3 single crystals using the vertical Bridgman method

CrystEngComm, 2026, 28,2226-2233
DOI: 10.1039/D5CE01023C, Paper

Dongyang Huang, Haotian Huang, Ziqian Xu, Yongqiang Jin, Ziming Wang, Bowen Jiang, Mingyan Pan, Ning Jia, Hongji Qi
Large-diameter β-Ga₂O₃ bulk single crystals (4-inch, >30 mm thick) were grown by a modified vertical Bridgman method, yielding high structural quality and low-defect wafers for power device applications.
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Mechanochemical synthesis of drug–drug eutectics of the anthelmintic drug, praziquantel, with NSAIDs

CrystEngComm, 2026, 28,2143-2150
DOI: 10.1039/D5CE01149C, Paper

Nitha Sadanandan, Abhina Mandodi, Cinu Winson, Indira S. Divya, Sunil Varughese
Mechanochemically synthesised praziquantel–NSAID eutectics, characterized by DSC, PXRD, HSM, and FT-IR, showed markedly enhanced solubility, faster dissolution, and strong tabletability, offering a scalable strategy to improve drug performance. Image partially created by AI using Google Gemini.
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Crystal chemistry of dithienylethene photochromic switches

CrystEngComm, 2026, 28,2093-2103
DOI: 10.1039/D5CE01135C, Highlight

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Francoise M. Amombo Noa, Joakim Andréasson, Lars Öhrström
Crystallinity enhances DAE photoisomerization by enabling reactive packing or limiting relaxation. This Highlight reviews DAE crystal chemistry, spanning single molecules to metal–organic frameworks.
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Directing alendronate structures into 2-D layers with bulky quaternary phosphonium cations

CrystEngComm, 2026, 28,2151-2163
DOI: 10.1039/D5CE01121C, Paper

Craig M. Forsyth, Glen B. Deacon, Peter C. Junk
Bisphosphonates, such as alendronate, are therapeutic agents for osteoporosis. We present new salts of alendronate anions with phosphonium cations wherein diverse supramolecular properties leads to 2-D layered materials having excellent solubility.
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In situ transmission electron microscopy observations of CaCO3 crystallization onto polysaccharide-coated nanoparticles

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00012F, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Brenna M. Knight, Biao Jin, Yuna Bae, James J. De Yoreo, Patricia M. Dove
In situ observations of CaCO₃ formation near polysaccharides (PSs) using LP-TEM show nucleation is favored at PS–TEM membrane–solution interfaces. Timing and size are also dependent on macromolecular and solution properties of the interphase region.
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Construction of a Co2(OH)2CO3@CoFe-LDH heterostructure on Ni foam with tunable interfacial properties for electrochemical applications

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00105J, Paper

Qi Chen, Hongwei Duan, Yan Song, Yaning Guo, Hongge Zhang, Feng Zhang, Xiaobin Hu, Yinfeng Han
A 3D Co₂(OH)₂CO₃@CoFe-LDH/NF heterostructure was fabricated by one-step hydrothermal synthesis. During OER, interfacial evolution with (oxy)hydroxide formation occurs, accompanied by changes in oxygen evolution behavior.
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Communication between organic pollutants and metal–organic frameworks using experimental and theoretical studies

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01162K, Highlight

Fatma Ayman.FM, Mohamed Taha, Reda M. Abdelhameed
This work highlights how integrating molecular simulations (GCMC, MD, DFT) with experimental data elicits the structure–property relationships and host–guest interactions essential for the rational design of MOFs in targeted water remediation.
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Synthesis, characterization and structure–activity relationship of novel pregabalin cocrystals with sustained-release performance

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00023A, Paper

Jiaxuan Ren, Di Wu, Yaoguang Feng, Man Zhang, Jiahui Yuan, Na Wang, Ting Wang, Xin Huang, Hongxun Hao
A sustained-release mechanism of the PGB cocrystals is proposed via three features: reduced surface solvation, internal hydrophobic network, and high disruption energy barrier, offering a new paradigm for sustained-release drug design.
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Multifunctional perovskite materials for energy harvesting and optoelectronic devices

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00101G, Highlight

Anchal Kashyap, Uday Singh, Mannat Chandel, Sahil Kumar
The rapidly growing global energy demand and environmental concerns related to fossil fuel consumption have intensified the search for efficient, sustainable, and multifunctional energy materials.
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Energetic crystal engineering via intermolecular interactions: from fundamental understanding to advanced application

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00021E, Highlight

Shiyong Chen, Hui Wang, Yuan Gao, Xin Huang, Hongxun Hao
Energetic materials derive their properties not only from intramolecular bond structure but also from the entire, orchestrated system of non-covalent interactions that govern crystal cohesion.
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Tailoring combustion of composite solid propellants by CoxTiyOz nano-catalysts synthesized from a chemical route

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01154J, Paper

Hongyang Li, Ruiling Xie, Shentao Zeng, Hong Li, Lixiaosong Du, Qing Cai, Sujun Shi, Ran Wang, Cui Luo, Lijie Li, Ying Liu
Different Co_xTi_yO_z binary metal oxide particles were synthesized and their effect on the catalytic performance of AP were investigated.
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Experimental Measurements and Density Functional Theory Analysis of a Novel Mannich Base: Structural and Nonlinear Optical Perspectives

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D5CE01064K, Paper

Dennis A. Raj, Mani Jeeva, R Purusothaman, I. Vetha Potheher
The Mannich derivative 1-(Phenyl(pyrrolidin-1-yl)methyl)naphthalen-2-ol (PPM), reported for the first time, was synthesized and crystallized by slow evaporation under ambient conditions. Single-crystal X-ray diffraction revealed an orthorhombic lattice belonging to the...
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Bi-doped rare-earth iron garnet films via lead-free liquid phase epitaxy: growth and magneto-optical properties

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00013D, Paper

Yi Luo, Feifei Chen, Ming Wang, Ye Sun, Jun Pang, Jie Yu, Xiang Li, Fapeng Yu, Xian Zhao
Bi-doped rare-earth iron garnet films grown by lead-free liquid phase epitaxy: high transmittance and specific Faraday rotation, demonstrating great potential applications in Faraday isolators.
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Constructing solid microspheres of CL-20/MTNP cocrystal via droplet microfluidics for improved performance

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00064A, Paper

Jieran Fang, Xueling Yi, Yuan Bian, Xiaohui Duan
The design and fabrication of materials with hierarchical structures have drawn great attention due to the potential for significantly enhancing their functions.
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Growth and characterization of ultra-wide-bandgap MgGa2O4 single crystals

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00018E, Paper

Huihui Li, Yiyuan Liu, Xinyu Liu, Hongkai Ren, Jiahui Xie, Yang Li, Wenxiang Mu
This study presents the first successful growth of MgGa₂O₄ single crystals using the vertical gradient freeze (VGF) method, achieving high-quality, optically transparent crystals suitable for wide-bandgap semiconductor applications.
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Single crystal growth and structural characterization of synthetic U(VI) peroxide phases, studtite (UO₂(O₂)(H₂O)₂·2H₂O) and metastudtite (UO₂(O₂)(H₂O)₂)

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00118A, Communication

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Grant C Benthin, Cameron J. Flester, Tori Forbes
A H2O2 vapor diffusion method resulted in the successful synthesis of uranyl peroxide, UO₂(O₂)(H₂O)₂·2H₂O (studtite) crystals, enabling the first direct structural refinement of synthetic material. Subsequent controlled dehydration of these...
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Concentration-Dependent Nucleation of Pyrazinamide Polymorphs Monitored by Dynamic Light Scattering

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D5CE01179E, Paper

SAKSHI DAHAKE, Manish Kumar Mishra, Kamini Mishra
Understanding crystal nucleation in solution remains one of the central challenges in crystallization science, particularly in pharmaceutical systems where polymorphism plays a critical role in determining drug properties. In this...
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A kinetically informed thermodynamic (KIT) design framework for understanding the crystallization characteristics of resveratrol

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE00702J, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Monika Neal, Álmos Orosz, Rekha Rao, Zoltan K. Nagy
A kinetically informed thermodynamic design combines solubility data, visual kinetic assessment, and experimental design to guide solvent selection, highlighting cooling rate and seeding to reduce agglomeration and achieve desired crystal properties.
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The effect of n-Butanol on regulating the solubility-temperature characteristics for the Growth of High-Quality CsPbBr3 Single Crystals

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00074F, Paper

Jianing Hu, Fangxiong Tang, Yan Zhu, Yuzhe Zhang, Huaxing Gou, Haoyan Ye, Siyu Han, Hengyong Bu, Run Xu
The growth of all-inorganic CsPbBr3 single crystals requires a temperature below 88 °C in order to avoid the orthorhombic to tetragonal phase transition. Here, we report a low-temperature inverse temperature...
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Two-Dimensional Ni-BPDC MOF nanosheets supported low-Pt catalyst for high-performance hydrogen evolution

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00073H, Paper

Xuliang Zhang, Haozhe Shen, Wen Zhang, Shuang Ma, Gang Tian, Jiangwei Zhao, Tolkyn Baizhumanova, Svetlana Tungatarova, Xiangqian Li, Heng Zhang
Faced with global energy crisis and environmental pollution caused by excessive fossil fuel consumption, electrolytic decomposition of water represents a highly viable method for generating hydrogen. However, the substantial overpotential...
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Morphology and Crystallinity Tuned Luminescent Properties of Lanthanide-Doped YPO₄ Nanoparticles via a Facile Room-Temperature Synthesis

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00007J, Paper

Laishram Peter Singh, Thoithoi Singh Loitongbam, Aribam Rishikanta Sharma, Taru Taru Chanu Thokchom, Potshangbam Sorodhoni Devi, Banshi Devi Ningombam, Jeelina Devi Konjengbam, W. Rameshwor Singh, Raju Laishram
Luminescent lanthanide-doped nanoparticles are conventionally synthesised under high-temperature conditions with extended reaction times. Here, lanthanide-doped YPO₄ nanoparticles were synthesised at room temperature by a facile coprecipitation method using sodium dodecyl...
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Research progress on defect theory of KDP crystals

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01097G, Highlight

Yang Li, Mingxia Xu, Baoan Liu, Lisong Zhang, Hongkai Ren, Qingtian Gu, Xun Sun
Potassium dihydrogen phosphate crystals are key materials in high-power laser, nonlinear optics, and optoelectronic functional fields.
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Solvent-driven morphology control of plutonium oxalate predicted by molecular dynamics simulation

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01032B, Paper

Shifan Xu, Jing Ma, Siwen Yuan, Wei Bian, Dehui Wu, Yunhai Huang, Na Wang, Ting Wang, Xin Huang, Zongtai Wang, Hongxun Hao
The crystal morphology of plutonium oxalate in different solutions was systematically predicted, revealing it can be adjusted by altering the solvent type. The mechanism of solvent effect on crystal plane growth was also investigated.
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GQD-Assisted MnO₆ Octahedra Engineering in CuMnO 2 for High Performance Coin-Cell Supercapacitor

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00061D, Paper

Rausan Kabir, Sudipta Goswami, Dipten Bhattacharya, Saikat Seth, Chandan Kumar Ghosh
The growing demand for sustainable energy solutions has accelerated research into advanced supercapacitive electrode materials. This study explores the role of Graphene quantum dot (GQD) incorporation within CuMnO 2 in...
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Low-cost chrysotile-supported Cu–Ce bimetallic catalyst for efficient peroxymonosulfate activation: singlet oxygen-driven dye degradation

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00071A, Paper

Xuekun Tang, Jiawei Huang, Wei Li, Zhenfeng Zhou, Youwei Yang, Zishuai Liu
This study highlights the potential of chrysotile as a low-cost natural support and provides an efficient and practical strategy for treating refractory dye wastewater.
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Carbon Inclusions in the Growth of an 8-inch 4H-SiC Crystal

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00148C, Paper

Lingling Xuan, Xinyu Xie, Sheng'ou Lu, Qinqin Shao, Anqi Wang, Zeyu Chen , Wang fan, Junyi Shen, Can Cui, Xu Lingmao, Xiaodong Pi, Deren Yang, Xuefeng Han
During the physical vapor transport (PVT) growth of a 4H silicon carbide (4H-SiC) crystal carbon inclusion may be incorporated, which substantially degrade the performance of devices based on 4H-SiC. In...
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Morphology-dependent structural evolution of Co3O4 from Co-ZIFs during thermal decomposition

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00096G, Paper

Kaidi Li, Dongke Cao, Yubin Li, Zihan Wang, Jiawei Wang, Feng Yu, Xiaoliang Yan
This work reveals the morphology-dependent evolution of Co-ZIFs into Co₃O₄, with precursor morphology and residual carbon jointly regulating structural transformation.
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Structural determinants of H-bonded layer and ribbon formation in crystals of α-, β-, and γ-substituted primary amides

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00075D, Paper

Arcadius V. Krivoshein, Marina S. Fonari, Boris B. Averkiev, Victor N. Khrustalev, Victoria Sena, Tatiana V. Timofeeva
The preference for either layer or ribbon is determined by the bulkiness of substituents as well as their positions.
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Recent advancements in multi-stimuli-responsive organic and inorganic materials: crystallographic insights into structure–function relationships

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00019C, Highlight

Jayaraman Pitchaimani, Vedichi Madhu
Crystallography is crucial tool for understanding molecular structures, symmetries, molecular interactions, dynamic behaviors, and the structure–function relationship of crystalline materials.
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Highly efficient dual-wavelength InGaN-based light-emitting diodes for a 107% NTSC color gamut display backlight module

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01184A, Paper

You-Jia Chen, Hao Lee, Li-Sheng Hu, Huai-Chin Huang, Hsing-Ting Hung, Chuang-Yu Hsieh, Tien-Chang Lu, Yuh-Renn Wu, Chia-Yen Huang
In this report, we designed and fabricated an InGaN-based dual-wavelength light-emitting diode (LED) for a wide gamut and energy-efficient backlight module.
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Synergistic optimization of surface reconstruction and active site construction: GaAs/NiO/Cu(OH)2 for photoelectrochemical water splitting

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01190F, Paper

Yanling Wang, JunKun Wang, Wentao Qu, Jiehui Liang, Shaohua Xie, Xiangrong Li, Dongman Hou, Wenliang Wang, Guoqiang Li
GaAs/NiO/Cu(OH)₂ photoelectrodes engineered with heterojunctions and surface reaction layers enhance charge carrier transport, thereby improving the photoelectrochemical (PEC) water splitting performance of the electrodes.
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Multiscale simulations of gas hydrates: from molecular mechanisms to mesoscale growth and macroscale flow and production predictions

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00054A, Highlight

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Miguel Pineda, Anh Phan, Michail Stamatakis, Alberto Striolo
This article highlights advances and challenges in bridging spatial and temporal scales to enable predictive gas hydrate simulations.
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Interrelation between the exponential absorption-optical band width and degree of crystalline perfection in nonlinear optical bulk single-crystals

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00093B, Paper

Sivakumar Aswathappa, Lidong Dai, Sahaya Jude Dhas Sathiyadhas, Raju Suresh Kumar, Abdulrahman I. Almansour, Magesh Murugesan
Herein, we propose an alternative approach to assess the degree of crystallinity of the NLO crystals by exponential absorption band width and found that it is indirectly proportional to the degree of crystalline nature.
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Temperature dependent phase segregation and morphology evolution in Ca1−xBaxF2 solid solution grown on Si(001) with an epitaxial CaF2 sublayer

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01069A, Paper

A. K. Kaveev, E. A. Alexeev, E. I. Belyakova, Sh. A. Yusupova, D. V. Miniv
Pb_0.7Sn_0.3Te grown on Si(001) with an epitaxial optimized Ca_1−xBa_xF₂ sublayer.
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Synthesis of NaA zeolite membranes with high water flux on macroporous Si3N4

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01075F, Paper

Chaochen Zou, Yongfeng Xia, Dongxu Yao, Ming Zhu, Jun Zhao, Rui Yao, Yu-Ping Zeng
NaA zeolite membrane was hydrothermally synthesized on a seeded macroporous Si₃N₄ support. The resulting membrane exhibited a flux up to 5.76 kg m⁻² h⁻¹ and a separation factor of 8432 for the dehydration of 90 wt% ethanol/water at 70 °C.
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High-throughput co-former screening and structural elucidation using resonant acoustic mixing and 3D electron diffraction

CrystEngComm, 2026, 28,2018-2022
DOI: 10.1039/D5CE01188D, Communication

Jacob Danks, Daniel N. Rainer, Ahmed S. Hamza, Simon J. Coles, Anthony B. Carter, Joseph E. G. Benson
Pharmaceutical multicomponent form screening can be accelerated by coupling high-throughput resonant acoustic mixing with structural elucidation by electron diffraction.
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Guest-induced diverse self-assemblies of an oligopyrrole

CrystEngComm, 2026, 28,2023-2028
DOI: 10.1039/D5CE01204J, Communication

Yicheng Fang, Huiqi Wei, Caixia Li, Gen Liu, Fan Wang, Lamei Wu, Zhengxi Huang, Xi Chen, Zhan Zhang
The diverse self-assemblies of an oligopyrrole (1) in the solid state are investigated.
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N2 plasma-assisted surface modification of g-C3N4 nanosheets for enhanced photocatalytic H2O2 production

CrystEngComm, 2026, 28,2075-2082
DOI: 10.1039/D5CE01221J, Paper

Lei Li, Tianwei Li, Rui Ke, Hong Tao, Tingmin Di, Hongyang Zhao
Microwave plasma treatment using N₂ as the carrier gas introduces oxygen-containing functional groups and carbon vacancies into g-C₃N₄ nanosheets, thereby significantly enhancing the photocatalytic activity for H₂O₂ evolution.
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Coordination versatility and weak Hg⋯X (X = Cl, O, N) interactions in hydrazone-based Hg(II) complexes: structural evolution from discrete units to extended architectures

CrystEngComm, 2026, 28,2036-2046
DOI: 10.1039/D5CE01185J, Paper

Alexander S. Novikov, Ghodrat Mahmoudi, Asmet N. Azizova, Ennio Zangrando, Ertan Şahin, Eugeny V. Alexandrov, Subhadip Roy, Suman Adhikari
The work represents one-pot synthesis and comprehensive structural characterization of three new structurally versatile Hg(II) coordination complexes.
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A Cu20 cluster-based moisture-absorbing composite membrane for efficient photocatalytic hydrogen evolution in seawater under non-contact conditions

CrystEngComm, 2026, 28,2055-2064
DOI: 10.1039/D6CE00115G, Paper

Longfei Chao, Chunhui Zhang, Jie Wang, Lixiao Song, Yundong Cao, Jiayuan Zhang, Hong Liu, Yihai Song, Guanggang Gao
Schematic diagram of non-contact seawater photocatalytic H₂ evolution over the Cu₂₀/FL/PVA hybrid membrane under illumination.
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Controllable fabrication of binder-free co-crystal microspheres of CL-20 and TNT using 3D coaxial microfluidics

CrystEngComm, 2026, 28,2065-2074
DOI: 10.1039/D6CE00008H, Paper

Lianpei Li, Haocheng Li, Zheng Li, Rui Qu, Ruiheng Xie, Ping Ye, Wei Ji, Changping Guo
In this study, binder-free 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) co-crystal microspheres (Mic) were successfully prepared using a droplet microfluidic platform.
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Photothermal effect and the corresponding applications of chiral nanomaterials

CrystEngComm, 2026, 28,2000-2017
DOI: 10.1039/D6CE00051G, Highlight

Rongrong Zhang, Yarong Gu, Lijuan Zhao
This review covers advances in chiral photothermal nanomaterials: synthesis, photothermal behaviors, and applications in therapy, biosensing, etc., highlighting their precise light manipulation and multifunctionality.
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Highly sensitive KY3F10:Yb3+/Tm3+ nanocrystals for optical thermometry in the first biological window

CrystEngComm, 2026, 28,2047-2054
DOI: 10.1039/D6CE00058D, Paper

Lin Jian, Rui Bai, Juhong Miao, Haowen Deng, Rong Ma
KY₃F₁₀:Yb³⁺/Tm³⁺ nanocrystals were synthesized by a hydrothermal method and utilized firstly as an optical thermometer in the first biological window.
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Recent advances in engineering Pt-based crystal electrocatalysts: boosting direct dehydrogenation to enhance formic acid oxidation

CrystEngComm, 2026, 28,1983-1999
DOI: 10.1039/D5CE01167A, Highlight

Xiaohua Ma, Zhanwei Jiao, Yan Yi, Shuofeng Tian, Yuanyuan Gao
Recent advances in the design and engineering of Pt-based electrocatalysts to promote the direct dehydrogenation pathway for formic acid oxidation are comprehensively reviewed.
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A deep dive into mechanochemical organic reactions by accurate crystallographic analysis via TAAM refinement

CrystEngComm, 2026, 28,2029-2035
DOI: 10.1039/D5CE00677E, Paper

Ana M. Constantin, Francesco Mele, Vinayak Botla, Nicola Della Ca', Raimondo Maggi, Giovanni Maestri, Alessandro Cerveri, Remie M. Sundermann, Daniele Cauzzi, Francesco Pancrazzi, Paolo P. Mazzeo
An original oxidative functionalization of 8-aminoquinolines in the presence of an organic peroxide under batch conditions has been recently reported.
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Sulfate-modified Ti IV -Zr IV -heterometallic germanotungstate used for catalyzing Knoevenagel condensation reaction

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D5CE01157D, Paper

Peijun Gong, Hailou Li, Junwei Zhao, Guo-Yu Yang
The synthesis of novel heterometallic polyoxometalates not only represents a significant advancement in structural chemistry but also serves as a bridge connecting fundamental research to practical applications. Herein, a novel...
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Solvent-controlled stereoselective supramolecular synthesis: a case of diastereomeric dimers of 16-S-dihydrosteviol

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00081A, Paper

Daria P. Gerasimova, Dmitry V. Zakharychev, Alina F. Saifina, Robert R. Fayzullin, Olga Lodochnikova
Within the framework of the developing field of supramolecular dynamic stereochemistry the ability of a steviol derivative to form two stereochemically different types of homochiral dimers in crystals, namely non-symmetrical...
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Effects of vacancy defects on the structural stability and thermal decomposition of CL-20/MTNP cocrystals: a reactive molecular dynamic study

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00053C, Paper

Umair Afzal, Mengyun Mei, Weihua Zhu
ReaxFF-lg molecular dynamics was used to study the effects of vacancy defects on the structural stability and thermal decomposition behavior of CL-20/MTNP (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane/1-methyl-3,4,5-trinitropyrazole) cocrystals.
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A facile method to grow crystals of the cobalt tellurite multiferroic material Co3TeO6

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01122A, Paper

Chaoqun Zhou, Luyao Wang, Xiuyun Lei, Congling Yin, Laijun Liu, Wenbin Guo
A crystal growth method for Co₃TeO₆ is developed by utilizing Na₂Co₂TeO₆ polymophs as the precursor, where the reaction mechanism is established and indirectly proved by the observation of Na₂MoO₄ and Na₂TeO₄ by-products.
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Study of the influence of anion nature on crystal packing features and feasibility of [2 + 2] photocycloaddition reaction in protonated forms of dimethoxystyrylheterocycles

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01173F, Paper

Lyudmila G. Kuz'mina, Artem I. Vedernikov, Sergey K. Sazonov, Nadezhda A. Aleksandrova, Michael V. Alfimov, Sergey P. Gromov
In crystals of protonated styryl heterocycles hydrogen bonds affect the crystal packings, which may be favorable for [2 + 2] photocycloaddition.
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Modulating some photophysical properties of cocrystals

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00063K, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Aloka A. Marasinghe, Boris B. Averkiev, Christer B. Aakeröy
Cocrystal synthesis can effectively tune some photophysical properties of organic solids and provides key design principles for new materials.
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Supercooling Behavior in the Melt Crystallization Process of Ammonium Dinitramide (ADN) and Corresponding Regulation Strategy

CrystEngComm, 2026, Accepted Manuscript
DOI: 10.1039/D6CE00142D, Paper

Zheng Xing, Ke Liang, Yuezhou Liu, Yang Wu, Zongyang Yue, Yinglei Wang
Melt prilling, based on melt crystallization, is a crucial technique for mitigating the hygroscopicity of the green energetic oxidizer ammonium dinitramide (ADN). However, the inherent supercooling properties of ADN result...
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Preparation of phosphine oxides with anthrylphenyl, pyrenylphenyl, anthrylethynyl, and pyrenylethynyl groups: luminescence properties and conformational polymorphs

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE00837A, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Ryunosuke Konno, Manami Fujita, Rima Maekawa, Hyuma Masu, Kosuke Katagiri
Weak intermolecular interactions and crystal polymorphism provide a control over the excited-state dynamics of phosphine oxides. Furthermore, structural transformations in the crystal lattice may also influence luminescent properties.
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Palladium(II) complexes of 5-acetylmethyl-1,2,4-oxadiazole: versatile ditopic acceptors for halogen bonding

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00085A, Paper

Jacob U. Abulkhaev, Artem V. Semenov, Daniil M. Ivanov, Eugene V. Ignatov, Sergey V. Baykov, Nadezhda A. Bokach
Palladium(II) complexes bearing 5-acetylmethyl-1,2,4-oxadiazole ligands represent versatile building blocks for supramolecular chemistry through the formation of I⋯N halogen bonds with iodinated perfluoroarenes.
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A model for the determination of interfacial energy and pre-exponential factor from the metastable zone width for combined antisolvent/cooling, antisolvent, or cooling crystallization

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01211B, Paper

Jia-Hao Ye, Chen-Ting Wu, Kuo-Jen Lin, Lie-Ding Shiau
One integral equation and two linearized equations have been developed according to the classical nucleation theory to determine the interfacial energy and pre-exponential factor from metastable zone width data.
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High-pressure neutron powder diffraction study of an arsenolite deuterium inclusion compound: structure and formation kinetics

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01193K, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Piotr A. Guńka, Maciej Dranka, Christopher J. Ridley, Nicholas P. Funnell, Craig L. Bull
High-pressure neutron diffraction shows that arsenolite forms a stable 1 : 2 deuterium inclusion compound (As₄O₆·2D₂), where D₂ occupies one crystallographic site and becomes rotationally disordered on decompression without additional site occupancy.
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Coordination compounds based on a phosphonic diamide-TEMPO diradical and CuII, NdIII, EuIII and TbIII ions: synthesis, magnetic properties and application in the aerobic oxidation of allylic and benzylic alcohols

CrystEngComm, 2026, 28,1938-1953
DOI: 10.1039/D5CE01150G, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Yolanda Navarro, Stéphane Soriano, Henrique de Castro Silva, María José Iglesias, Guilherme P. Guedes, Fernando López Ortiz
Four Cu^II, Nd^III, Eu^III and Tb^III complexes of a phosphonic amide bis-TEMPO diradical have been synthesised and characterised. Their magnetic properties and the catalytic activity of the Cu^II complex in the oxidation of alcohols are reported.
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Quantitative determination of approximate centrosymmetry in P1 organic crystals

CrystEngComm, 2026, 28,1921-1930
DOI: 10.1039/D5CE01181G, Paper

Inbal Tuvi-Arad, Gil Alon
The continuous symmetry measure approach enriches categorical space group designation with a continuous spectrum of approximate centrosymmetry, revealing hidden structural insights in P1 crystals.
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Synthesis, phase evolution pathways, and electrochemistry of phosphate-based cathode materials obtained using hydro/solvothermal treatment from simple oxide precursors

CrystEngComm, 2026, 28,1954-1964
DOI: 10.1039/D5CE01011J, Paper

Maksim O. Nestruev, Ivan V. Mikheev, Igor A. Presniakov, Sergey Ya. Istomin, Oleg A. Drozhzhin, Evgeny V. Antipov
Tuning organic additives and reaction media enables the phase- and morphology-selective hydro/solvothermal crystallization of phosphate precursors from low-cost oxides towards cathode materials with distinct electrochemical properties.
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Tackling environmental and health issues via crystal engineering of metal complexes

CrystEngComm, 2026, 28,1846-1860
DOI: 10.1039/D5CE01160D, Highlight

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Laura Contini, Fabrizia Grepioni, Dario Braga
Molecular Crystal Engineering has been used at the University of Bologna for the preparation of metal complexes, to be used to tackle (i) antimicrobial resistance (AMR) and (ii) environmental pollution caused by urea degradation by soil enzimes.
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Tricolor reversible luminescence switching of a mechano-/vapo-chromic mononuclear Cu(I) complex

CrystEngComm, 2026, 28,1877-1882
DOI: 10.1039/D5CE01142F, Paper

Zhen Mao, Hai-Jian Li, Xue He, Sui-Jun Liu, He-Rui Wen, Li-Hua He, Jing-Lin Chen
Tricolor emission switching in a Cu(I) complex is achieved via the cleavage, recovery, and modulation of intermolecular hydrogen bonds (e.g., N–H⋯O), which are induced respectively by mechanical grinding and time-regulated acetone vapor exposure.
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Effect of annealing on lattice engineering and luminescence in LYSO:Ce scintillators

CrystEngComm, 2026, 28,1893-1904
DOI: 10.1039/D5CE01128K, Paper

Ke Xu, Pan Hu, Qi Zhang, Qing He, Qingyi Liu, Yanan Wang, Fazheng Huang, Jing Leng, Xiaowei Lin, Yongcai Shi, Kunfeng Chen, Lingyun Li, Juqing Di, Shaowei Feng, Qiping Du, Haiyong Ni, Dongfeng Xue
Annealing at 1200 °C for 10 h optimizes defect structure and luminescence in LYSO:Ce crystals, enhancing PLQY (66.01%), light output, and energy resolution under 511 and 1275 keV γ-ray excitation.
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Zinc-rich cathode material ZnMn2O4 for high-voltage zinc-ion batteries

CrystEngComm, 2026, 28,1965-1974
DOI: 10.1039/D6CE00025H, Paper

Yuqi Mei, Ruiguang Li, Dejian Liu, Zijian Zhan, Cheng Zheng, Shaoming Huang
ZMO, a zinc-rich, structurally engineered cathode material for regulated zinc storage, delivers high capacity and stable cycling at high voltages—enabling high-energy-density, high-safety zinc-based batteries.
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MOFs with hydrazide and 3-amino-1,2,4-oxadiazole-substituted hydroxytetrazole as novel nitrogen-rich ligands: a new class of energetic materials for ammonium perchlorate decomposition catalysis

CrystEngComm, 2026, 28,1931-1937
DOI: 10.1039/D5CE01001B, Paper

Feng Yang, Zhiwei He, Rongzheng Zhang, Quan Wang
The novel nitrogen-rich MOF, AOTO-Cu-4H₂O, was synthesized and confirmed to exhibit excellent catalytic activity for ammonium perchlorate decomposition.
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Effect of B–O co-doping on the properties of HPHT diamond single crystals in the Fe–Ni–C system

CrystEngComm, 2026, 28,1913-1920
DOI: 10.1039/D5CE01166C, Paper

Ziqi Wang, Dan Xu, Jiaqi Liu, Zhiwen Wang, Wenlei Gao, Bowei Li, Aokai Xu, Hongan Ma, Youjin Zheng, Xiaopeng Jia
Boron-oxygen co-doped diamond was synthesized via the HPHT method, with B–O bond formation relieving B-induced lattice stress, delivering higher carrier mobility than pure BDD, ideal for high-performance semiconductors.
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Advances in the fabrication of MFI zeolite nanosheets for separation and energy applications

CrystEngComm, 2026, 28,1861-1876
DOI: 10.1039/D5CE01227A, Highlight

Junhui Cai, Yidan Ouyang, Chen Nie, Yongxuan Wang, Ruilan Xu, Xintu Lin, Yong Peng
This highlight article offers a comprehensive overview of two primary synthesis approaches for MFI zeolite nanosheets—namely, top-down and bottom-up methods—and explores their diverse applications in separation, catalysis, and redox flow batteries.
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Ultrafast formation of hollow Cu@Ag core–shell nanocrystals and their surface-enhanced Raman scattering properties

CrystEngComm, 2026, 28,1905-1912
DOI: 10.1039/D5CE01126D, Paper

Junbing Wang, Hao Wang, Bin Liu, Shinya Maenosono, Jianhui Yang
A simple and rapid one-pot synthesis method was developed for producing hollow Cu@Ag core–shell nanocrystals in the aqueous phase.
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Preparation of Ca2HfSi4O12:Ce3+, Tb3+ green phosphor with high quantum efficiency and luminous thermal stability for WLED application

CrystEngComm, 2026, 28,1883-1892
DOI: 10.1039/D5CE01046B, Paper

Jiaqi Zhang, Zhiyu Qin, Langping Dong, Baiqi Shao, Jingshan Hou, Yongzheng Fang
A highly efficient Ca₂HfSi₄O₁₂:Ce³⁺, Tb³⁺ green phosphor was rationally designed, exhibiting high IQE (88.65%), EQE (54.0%), and excellent luminous thermal stability with 90% emission retention at 393 K.
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Highly efficient near-infrared emission from Cr3+-sensitized double perovskite Cs2Ag0.6Na0.4InCl6:Tm3+ under visible light excitation

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00056H, Paper

Qi Zheng, Tianyun Du, Chunqian Xu, Xiuxun Han
Cr³⁺-sensitized Cs₂Ag_0.6Na_0.4InCl₆:Tm³⁺ double perovskites achieve efficient NIR emission at 1226 nm with a high PLQY of 35.8% through an effective energy transfer strategy, demonstrating great potential in non-destructive detection and bioimaging.
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Molecular dynamics study on thermal conductivity of KH2PO4 with vacancy defects

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01207D, Paper

Yifan Zhang, Tingting Sui, Xin Ju, Baoan Liu
NEMD simulations reveal a thermal suppression hierarchy (V_O > V_K > V_H) in bulk KDP. The disruption of [PO₄]³⁻ framework by oxygen vacancies induces the strongest phonon scattering, establishing a quantitative basis for defect engineering.
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A family of 2,8-quinolinediol-functionalized titanium-oxo clusters with tunable photoelectric properties

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00092D, Paper

Qi Wang, Haoran Li, Xinuo Jin, Wendi Gao, Hui Peng, Yuqing Cai, Wenwen Zi, Wenyu Yin, Jinle Hou, Di Sun
Three novel TOCs, Ti4, Ti5, and Ti7, were synthesized using 2,8-quinolinediol as the ligand. These clusters display progressively increasing nuclearity, distinct inorganic core topologies, and photoelectric properties.
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Sputtering MoO2 blocking layers for enhancing the efficiency and dynamic response of CZTSSe solar cells

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D6CE00017G, Paper

Shulei Liang, Yingjun Zhou, Yujun Li, Chuanhe Ma, Hailong Wang
Sputtering MoO₂ blocking layers boosted the dynamic response of CZTSSe solar cells with a PCE of 11.45%.
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Luminescence property modulation through the structural modification of coordination polymers for ratiometric detection of mercuric ions in aqueous media

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01203A, Paper

Rakesh Kumar, Anupam Maiti, Bidyadhar Mahato, Debajyoti Ghoshal
This study highlights how rational structural modulation in coordination polymers can effectively tune the luminescence-sensing behaviour toward Hg²⁺ for its selective detection in aqueous media.
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A solvatochromic luminescence color switchable iridium(III) complex of a click-generated ligand for nitroaromatic explosive detection

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01192B, Paper

Snehadrinarayan Khatua, Nimisha Kashyap, Bhaskar Sen, Khanindram Baruah, Monosh Rabha, Dip Jyoti Kalita
An iridium(III) complex-based probe containing a click-generated ligand with solvatofluorochromism is reported for the highly selective and sensitive turn-off luminescence detection of picric acid in mixed aqueous media.
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From polyhedra to crystals: a graph-theoretic framework for crystal structure generation

CrystEngComm, 2026, Advance Article
DOI: 10.1039/D5CE01176K, Highlight

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Tomoyasu Yokoyama, Kazuhide Ichikawa, Hisashi Naito
Crystal structure generation via polyhedral tiling: we encode space-filling polyhedra as a dual periodic graph and generate crystal structures through the standard realization of this graph.
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