Materials Data on U8VS17 by Materials Project

U8VS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.62+ sites. In the first U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.88 Å. In the second U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.70–2.80 Å. In the third U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–2.99 Å. V5+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.33 Å) and four longer (2.42 Å) V–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four U+3.62+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SU6 octahedra, corners with six equivalent SU3V tetrahedra, edges with two equivalent SU3V tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 37°. In the second S2- site, S2- is bonded to six U+3.62+ atoms to form SU6 octahedra that share corners with four equivalent SU3V tetrahedra and corners with four equivalent SU4 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.62+ atoms. In the fourth S2- site, S2- is bonded to three U+3.62+ and one V5+ atom to form distorted SU3V tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SU3V tetrahedra, corners with three equivalent SU4 trigonal pyramids, edges with two equivalent SU3V tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.62+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.62+ and one V5+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.62+ atoms.

U8VS17 以单斜晶系C2/m空间群结晶，其结构为三维网状骨架。体系中存在三个不等价的U³.⁶⁺位点：在第一个U³.⁶⁺位点中，U³.⁶⁺采取8配位几何构型，与8个S²⁻原子成键，U–S键的键长分布范围为2.73~2.88 Å；在第二个U³.⁶⁺位点中，U³.⁶⁺同样采用8配位几何构型与8个S²⁻原子成键，其U–S键长分布范围为2.70~2.80 Å；在第三个U³.⁶⁺位点中，U³.⁶⁺仍以8配位几何构型与8个S²⁻原子成键，键长分布范围为2.68~2.99 Å。
V⁵+采取八面体配位几何构型，与6个S²⁻原子成键，其中包含2条键长为2.33 Å的较短V–S键，以及4条键长为2.42 Å的较长V–S键。体系中另有七个不等价的S²⁻位点：
在第一个S²⁻位点中，S²⁻与4个U³.⁶⁺原子成键，形成畸变的SU₄三角锥构型；该三角锥会与2个等价的SU₆八面体共享顶点、与6个等价的SU₃V四面体共享顶点，同时与2个等价的SU₃V四面体共享边，并与1个SU₄三角锥共享一条边，共顶点八面体的倾斜角为37°。
在第二个S²⁻位点中，S²⁻与6个U³.⁶⁺原子成键，形成SU₆八面体构型；该八面体与4个等价的SU₃V四面体共享顶点，同时与4个等价的SU₄三角锥共享顶点。
在第三个S²⁻位点中，S²⁻采取类矩形跷板式几何构型，与4个U³.⁶⁺原子成键。
在第四个S²⁻位点中，S²⁻与3个U³.⁶⁺原子和1个V⁵+原子成键，形成畸变的SU₃V四面体构型；该四面体与1个SU₆八面体共享顶点、与5个等价的SU₃V四面体共享顶点，同时与3个等价的SU₄三角锥共享顶点，与2个等价的SU₃V四面体共享边，并与1个SU₄三角锥共享一条边，共顶点八面体的倾斜角为53°。
在第五个S²⁻位点中，S²⁻采取类矩形跷板式几何构型，与4个U³.⁶⁺原子成键。
在第六个S²⁻位点中，S²⁻采取畸变类矩形跷板式几何构型，与3个U³.⁶⁺原子和1个V⁵+原子成键。
在第七个S²⁻位点中，S²⁻采取畸变类矩形跷板式几何构型，与4个U³.⁶⁺原子成键。

搜集汇总

背景与挑战

背景概述

该数据集总结了U8VS17材料的晶体结构信息，属于单斜晶系C2/m空间群，具有三维结构。关键特点包括铀离子以8配位几何与硫原子键合，键距范围广泛（2.68-2.99 Å），钒离子以八面体几何键合，硫离子形成多种多面体结构，如三角锥和四面体，并涉及共享角和边的复杂网络。这些信息提供了材料原子级结构的详细描述，适用于材料科学和化学研究。