A century of structures: historical fidelity and computational fitness in the Inorganic Crystal Structure Database (ICSD) [0.03%]
结构的百年历程：“无机晶体结构数据库”（ICSD）的历史忠实性和计算健壮性
Peter Gross,Nik Reeves-McLaren
Peter Gross
The earliest entries in the Inorganic Crystal Structure Database (ICSD) are both primary historical documents and active computational inputs. They record how the Braggs, Goldschmidt, Vegard, and others established the structural foundation...
Coupled intra- and inter-tunnel short-range order in hollandites: a case study of mannardite Ba[(Ti4+)6(V3+)2]O16 [0.03%]
hollandite结构材料中曼纳德石Ba[（Ti⁴⁺）₆（V³⁺）₂]O₁₆的隧道内、隧道间短程序参数耦合行为研究
Ella Mara Schmidt,Marta Morana,Cristian Biagioni et al.
Ella Mara Schmidt et al.
Mannardite, Ba[(Ti4+)6(V3+)2]O16, a mineral of the hollandite supergroup, is characterized by a tunnel structure built up from double chains of edge-sharing octahedra. It shows complex order/disorder phenomena that are often related to the ...
Aurophilic interactions in a mixed-valent AuI/III 4-cyanothiazole complex [0.03%]
含金(I)/III杂环化合物中的金亲合作用研究
Maciej Ejnik,Łukasz Ponikiewski,Piotr Bruździak et al.
Maciej Ejnik et al.
Many compounds possessing close AuI...AuI contacts are known, yet their mixed-valent analogs AuI/AuIII are described in literature as rare. Here we report the structural analysis of a newly obtained complex bis(4-cyanothiazole)gold(I) tetra...
Mapping structure-property relationships in a 6-oxo-verdazyl radical by variable pressure crystallography and density functional theory [0.03%]
利用可变压力单晶和密度泛函理论研究6-氧基- verdazyl 自由基的结构性能关系映射
James R Brookes,Varshini J Kumar,Isabelle M Jones et al.
James R Brookes et al.
The response of the 1,5-tolyl-3-phenyl-6-oxo-verdazyl radical (pTolOV) to pressure in the crystalline state has been investigated using both high-pressure X-ray diffraction techniques and density functional theory (DFT) calculations. Change...
High-pressure and high-temperature polymorphism of Na2CO3 up to 10 GPa [0.03%]
高达10Gpa的Na2CO3的高温高压多形性
Benedetta Chrappan Soldavini,Marco Merlini,Chiara Mangano et al.
Benedetta Chrappan Soldavini et al.
We report two new high-pressure polymorphs of sodium carbonate, ε and ε-II, stable over ∼2 GPa and 11 GPa, respectively. The ε polymorph exhibits a doubling of the c unit-cell parameter relative to the γ and β phases, crystallizes in ...
Thermostructural and elastic properties of Ni3V2O8, exhibiting a kagome layer arrangement: experimental study in the range 15-1323 K [0.03%]
Ni3V2O8的热结构和弹性性质研究（Ni3V2O8具有三重无公适应カ蜂窝状晶格排列）：15-1323K范围内的实验研究
Fiza Aziz,Roman Minikayev,Christine Martin et al.
Fiza Aziz et al.
Thermal expansion of the kagome-structured nickel orthovanadate (Ni3V2O8) is studied over a wide temperature range (15-1323 K). Using powder X-ray diffraction, we demonstrate that the material retains its orthorhombic symmetry (Cmca) throug...
Interaction Analysis using the Cambridge Structural Database - rapid access to intermolecular hydrogen-bond frequencies and uses for coformer selection [0.03%]
利用Cambridge结构数据库进行相互作用分析-快速访问分子间氢键频率及其在共形式选择中的应用
Joanna S Stevens,Andrew G P Maloney,Elna Pidcock
Joanna S Stevens
A new methodology to perform virtual coformer screening, utilising data gathered on hydrogen-bonding interactions present in the organic subset of the Cambridge Structural Database (CSD), is presented. From a target molecule, commonly inter...
Deciphering unusually large modulations in two related organic hydroxy channel structures [0.03%]
揭秘两种相关有机羟基通道结构中的异常大调制现象
Arie van der Lee,Ioan Stroiu,Li Bu Huang et al.
Arie van der Lee et al.
The incommensurately modulated structures of two related organic hydroxy-channel compounds [(R)-1-(1,3-dihydroxypropan-2-yl)-3-(octan-2-yl)urea, 1; 1-(1,3-dihydroxypropan-2-yl)-3-octylurea, 2] have been determined and compared to the struct...
Random in-plane translational stacking faults in the van der Waals superlattice Ba6Nb11Se28 [0.03%]
Ba₆Nb₁₁Se₂₈范德华超晶格中的二维平移堆垛层错
Ke Ma,Yingpeng Yu,Qi Li et al.
Ke Ma et al.
The Ba6M11X28 (M = Nb, Ta; X = S, Se) family of natural van der Waals superlattices hosts highly anisotropic superconductivity and exotic two-dimensional electronic behavior. However, the actual stacking sequences of these superconducting s...
Introducing the special issue on current research in crystal growth and related characterization [0.03%]
晶体生长及相关表征研究的特刊序言
Matias Velazquez,Geetha Balakrishnan,Tatyana B Bekker
Matias Velazquez
The special issue on crystal growth and related characterization is introduced. The articles were originally published in recent regular issues of Acta Crystallographica Section B. ...