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CRYSTENGCOMM

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1466-8033
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CRYSTALLOGRAPHY
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Latest articles

Synergistic optimization of surface reconstruction and active site construction: GaAs/NiO/Cu(OH)2 for photoelectrochemical water splitting

2026-03-30

Yanling Wang, JunKun Wang, Wentao Qu, Jiehui Liang, Shaohua Xie, Xiangrong Li, Dongman Hou, Wenliang Wang, Guoqiang Li

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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Communication between organic pollutants and metal-organic frameworks using experimental and theoretical studies

2026-03-30

Fatma F. M. Ayman, Mohamed Taha, Reda M. Abdelhameed

CrystEngComm , 2026, Accepted Manuscript DOI : 10.1039/D5CE01162K, Highlight Fatma F. M. Ayman, Mohamed Taha, Reda M. Abdelhameed Metal–organic frameworks (MOFs) have emerged as highly promising adsorbents for the removal of organic pollutants from aqueous environments owing to their tunable pore structures, diverse chemical functionalities, and crystalline nature.... The content of this RSS Feed (c) The Royal Society of Chemistry

Sulfate-modified Ti IV -Zr IV -heterometallic germanotungstate used for catalyzing Knoevenagel condensation reaction

2026-03-28

Peijun Gong, Hailou Li, Junwei Zhao, Guo-Yu Yang

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... The content of this RSS Feed (c) The Royal Society of Chemistry

Constructing solid microspheres of CL-20/MTNP cocrystal via droplet microfluidic for improved performances

2026-03-25

Jieran Fang, Xueling Yi, Yuan Bian, Xiaohui Duan

CrystEngComm , 2026, Accepted Manuscript DOI : 10.1039/D6CE00064A, Paper Jieran Fang, Xueling Yi, Yuan Bian, Xiaohui Duan The design and fabrication of materials with hierarchical structures has drawn great attention, due to the potential for significantly enhancing their functions. Herein, the droplet microfluidic technology was presented to... The content of this RSS Feed (c) The Royal Society of Chemistry

Research progress on defect theory of KDP crystals

2026-03-25

Yang Li, Xun Sun, Mingxia Xu, Baoan Liu, Lisong Zhang, Hongkai Ren, Qiantian Gu

CrystEngComm , 2026, Accepted Manuscript DOI : 10.1039/D5CE01097G, Highlight Yang Li, Xun Sun, Mingxia Xu, Baoan Liu, Lisong Zhang, Hongkai Ren, Qiantian Gu Potassium dihydrogen phosphate crystals are key materials in high-power laser, nonlinear optics, and optoelectronic functional fields. Internal defects are core factors determining crystal optical homogeneity, laser damage threshold, and service... The content of this RSS Feed (c) The Royal Society of Chemistry

Morphology-Dependent Structural Evolution of Co3O4 from Co-ZIFs during Thermal Decomposition

2026-03-25

Kaidi Li, Dongke Cao, Yubin Li, Zihan Wang, Jiawei Wang, Feng Yu, Xiaoliang Yan

CrystEngComm , 2026, Accepted Manuscript DOI : 10.1039/D6CE00096G, Paper Kaidi Li, Dongke Cao, Yubin Li, Zihan Wang, Jiawei Wang, Feng Yu, Xiaoliang Yan The thermal decomposition of zeolitic imidazolate frameworks (ZIFs) into metal oxides is a promising route for creating nanostructured materials, yet a systematic understanding of the structural evolution mechanism remains limited.... The content of this RSS Feed (c) The Royal Society of Chemistry

Atom orientation in the SBU induced conformational isomerism in the hydroxamate-based In-MOFs

2026-03-20

Changmeng Yang, Yingxiang Bai, Ruwei Shen, Dunru Zhu

CrystEngComm , 2026, Accepted Manuscript DOI : 10.1039/D6CE00133E, Paper Changmeng Yang, Yingxiang Bai, Ruwei Shen, Dunru Zhu Although conformational isomerism is a common phenomenon in carboxylate-based metal-organic frameworks (MOFs), the conformational isomers of hydroxamate-based MOFs are still scarce. Herein, we report a rare example of conformational isomerism... The content of this RSS Feed (c) The Royal Society of Chemistry

High-throughput co-former screening and structural elucidation using resonant acoustic mixing and 3D electron diffraction

2026-03-17

Jacob Danks, Daniel N. Rainer, Ahmed S. Hamza, Simon J. Coles, Anthony B. Carter, Joseph E. G. Benson

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. The content of this RSS Feed (c) The Royal Society of Chemistry

Highly efficient near-infrared emission from Cr3+-sensitized double perovskite Cs2Ag0.6Na0.4InCl6:Tm3+ under visible light excitation

2026-03-17

Qi Zheng, Tianyun Du, Chunqian Xu, Xiuxun Han

CrystEngComm , 2026, Advance Article DOI : 10.1039/D6CE00056H, Paper Qi Zheng, Tianyun Du, Chunqian Xu, Xiuxun Han Cr 3+ -sensitized Cs 2 Ag 0.6 Na 0.4 InCl 6 :Tm 3+ 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Recent advancements in multistimuli-responsive organic and inorganic materials: Crystallographic insights into structure-function relationships

2026-03-16

Vedichi Madhu, J. Pitchaimani

CrystEngComm , 2026, Accepted Manuscript DOI : 10.1039/D6CE00019C, Highlight Vedichi Madhu, J. Pitchaimani Crystallography is a crucial tool for understanding the complex arrangement of atoms in crystalline solids/materials. By analyzing the single crystal structures of various molecules/materials, researchers gain valuable insights into molecular... The content of this RSS Feed (c) The Royal Society of Chemistry

Substituent effects in the crystallization of Zr-hydroxamate metal–organic frameworks

2026-03-13

Yuxin Liu, Zhen-Wu Shao, Xiangping Duan, Chaozhi Xiong, Xiaoting Li, Chong Liu

CrystEngComm , 2026, Advance Article 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Synthesis and sorption-induced phase transformation of Co-based zeolitic imidazolate framework polymorphs

2026-03-13

Nadiia V. Roik, Iryna M. Trofymchuk, Lyudmila F. Sharanda, Peter Švec, Oleksandr S. Roik

CrystEngComm , 2026, Advance Article 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

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

2026-03-11

Jia-Hao Ye, Chen-Ting Wu, Kuo-Jen Lin, Lie-Ding Shiau

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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

High-pressure neutron powder diffraction study of an arsenolite deuterium inclusion compound: structure and formation kinetics

2026-03-10

Piotr A. Guńka, Maciej Dranka, Christopher J. Ridley, Nicholas P. Funnell, Craig L. Bull

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 (As 4 O 6 ·2D 2 ), where D 2 occupies one crystallographic site and becomes rotationally disordered on decompression without additional site occupancy. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Study on the influence of the spatial distribution of nitrogen concentration on the uniformity of GaN crystal growth using the Na-flux method

2026-03-06

Ning Tang, ZhiWei Si, XiaoHui Peng, Tao Zhang, MengYa Li, KeXin Chen, ZongLiang Liu, Ke Xu

CrystEngComm , 2026, Advance Article 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Molecular dynamics insights into the healing mechanism and mechanical recovery of fractured nanoporous gold via cold welding

2026-03-06

Yuhang Zhang, Yiqun Hu, Feixiang Tang, Suhang Ding

CrystEngComm , 2026, Advance Article 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Co-amorphous system of icaritin–sodium taurodeoxycholate with improved solubility, antitumor efficacy and oral bioavailability

2026-03-03

Tao Zhou, Haoxue Zhang, Xianghan Zhang, Lu Wang, Tingchi Wen, Jun He, Yixin Qian

CrystEngComm , 2026, Advance Article 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Molecular-level insights into small organic molecule dipyrone crystallization by MD-based strategies

2026-02-27

Yi Sui, Wenchun Jiang, Yingzheng Meng, Zhuwen Shao, Huibo Meng

CrystEngComm , 2026, Advance Article DOI : 10.1039/D5CE01008J, Paper Yi Sui, Wenchun Jiang, Yingzheng Meng, Zhuwen Shao, Huibo Meng Using a MD approach, the crystallization process of complex organic small-molecules was systematically investigated, and corresponding methods for visualization post-processing and interaction energy evaluation were developed. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Substituent effect on the synthesis and magnetic properties of carboxylic acid ligand coordinated dysprosium complexes

2026-02-24

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

CrystEngComm , 2026, Advance Article 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Thermal field simulation and optimization of 12-inch SiC crystals grown in a novel resistance heating furnace

2026-02-20

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

CrystEngComm , 2026, Advance Article 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. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

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

2026-02-20

Alexander S. Novikov, Ghodrat Mahmoudi, Asmet N. Azizova, Ennio Zangrando, Ertan Şahin, Eugeny V. Alexandrov, Subhadip Roy, Suman Adhikari

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. The content of this RSS Feed (c) The Royal Society of Chemistry

Switchable solid-state emission in GFP chromophore analogue cocrystals via competing AIE and ACQ pathways

2026-02-19

Bhupendra P. Mali, Niteen B. Dabke, Himanshu Sharma, Soumya Ranjan Dash, Kochunnoonny Manoj, Kumar Vanka, Rajesh G. Gonnade

CrystEngComm , 2026, 28 ,1775-1780 DOI : 10.1039/D6CE00041J, Communication Bhupendra P. Mali, Niteen B. Dabke, Himanshu Sharma, Soumya Ranjan Dash, Kochunnoonny Manoj, Kumar Vanka, Rajesh G. Gonnade A coformer-guided crystal engineering strategy enables tunable green–orange–ACQ emission switching in GFPc analogue cocrystals by precisely modulating π-stacking and charge-transfer pathways. The content of this RSS Feed (c) The Royal Society of Chemistry

Quantitative determination of approximate centrosymmetry in P1 organic crystals

2026-02-18

Inbal Tuvi-Arad, Gil Alon

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 P 1 crystals. The content of this RSS Feed (c) The Royal Society of Chemistry

Synthesis, phase evolution pathways, and electrochemistry of phosphate-based cathode materials obtained using hydro/solvothermal treatment from simple oxide precursors

2026-02-13

Maksim O. Nestruev, Ivan V. Mikheev, Igor A. Presniakov, Sergey Ya. Istomin, Oleg A. Drozhzhin, Evgeny V. Antipov

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. The content of this RSS Feed (c) The Royal Society of Chemistry

Tackling environmental and health issues via crystal engineering of metal complexes

2026-02-12

Laura Contini, Fabrizia Grepioni, Dario Braga

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. The content of this RSS Feed (c) The Royal Society of Chemistry

Highly sensitive KY3F10:Yb3+/Tm3+ nanocrystals for optical thermometry in the first biological window

2026-02-09

Lin Jian, Rui Bai, Juhong Miao, Haowen Deng, Rong Ma

CrystEngComm , 2026, 28 ,2047-2054 DOI : 10.1039/D6CE00058D, Paper Lin Jian, Rui Bai, Juhong Miao, Haowen Deng, Rong Ma KY 3 F 10 :Yb 3+ /Tm 3+ nanocrystals were synthesized by a hydrothermal method and utilized firstly as an optical thermometer in the first biological window. The content of this RSS Feed (c) The Royal Society of Chemistry

Four polymorphic structures of a symmetric azo dye

2026-02-09

Max T. Hill, Mark A. Birch-Machin, Jonathan D. Sellars, Paul G. Waddell

CrystEngComm , 2026, 28 ,1781-1790 DOI : 10.1039/D5CE01159K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Max T. Hill, Mark A. Birch-Machin, Jonathan D. Sellars, Paul G. Waddell The synthesis and structural characterisation of a symmetric azo dye, ethyl azocinnamate, via single crystal X-ray diffraction led to the discovery of four polymorphic forms. The content of this RSS Feed (c) The Royal Society of Chemistry

Recent advances in engineering Pt-based crystal electrocatalysts: boosting direct dehydrogenation to enhance formic acid oxidation

2026-02-06

Xiaohua Ma, Zhanwei Jiao, Yan Yi, Shuofeng Tian, Yuanyuan Gao

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. The content of this RSS Feed (c) The Royal Society of Chemistry

Supramolecular interactions and aromaticity in phenazine–hydroxybenzoic acid co-crystals

2026-02-06

Kinga Wzgarda-Raj

CrystEngComm , 2026, 28 ,1791-1800 DOI : 10.1039/D5CE01177A, Paper Kinga Wzgarda-Raj This study presents a comparative structural and supramolecular analysis of two newly synthesised co-crystals of phenazine with hydroxybenzoic acid derivatives: 4-hydroxybenzoic acid and 3,4,5-trihydroxybenzoic acid. The content of this RSS Feed (c) The Royal Society of Chemistry

Effect of B–O co-doping on the properties of HPHT diamond single crystals in the Fe–Ni–C system

2026-02-06

Ziqi Wang, Dan Xu, Jiaqi Liu, Zhiwen Wang, Wenlei Gao, Bowei Li, Aokai Xu, Hongan Ma, Youjin Zheng, Xiaopeng Jia

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. The content of this RSS Feed (c) The Royal Society of Chemistry