Materials Data on Na(VS2)2 by Materials Project

Na(VS2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.93 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.32–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms.

化学式为Na(VS₂)₂的晶体属于单斜晶系（monoclinic）Pm空间群（space group）。其晶体结构为三维网状结构。Na⁺离子采用六配位构型（6-coordinate geometry），与六个S²⁻离子成键，Na–S键长分布范围为2.86~2.93埃（Å）。该体系存在两个不等价的平均氧化态为+3.5的钒离子位点：在第一个钒离子位点中，V³.⁺与六个S²⁻离子配位形成共边VS₆八面体（edge-sharing VS6 octahedra）结构，V–S键长分布范围为2.34~2.48埃；在第二个钒离子位点中，V³.⁺同样与六个S²⁻离子配位形成共边VS₆八面体结构，V–S键长分布范围为2.32~2.48埃。此外，体系存在四个不等价的S²⁻离子位点：在第一个S²⁻离子位点中，S²⁻与两个等价的Na⁺离子以及三个V³.⁺离子成键，形成兼具畸变共边与共角连接特征的SNa₂V₃四方锥（square pyramids）配位结构；在第二个S²⁻离子位点中，S²⁻与两个等价的Na⁺离子以及三个V³.⁺离子成键，形成兼具畸变共边与共角连接特征的SNa₂V₃三角双锥（trigonal bipyramids）配位结构；在第三个S²⁻离子位点中，S²⁻采取畸变的矩形跷跷板型配位几何构型（distorted rectangular see-saw-like geometry），与一个Na⁺离子以及三个V³.⁺离子成键；在第四个S²⁻离子位点中，S²⁻同样采取畸变的矩形跷跷板型配位几何构型，与一个Na⁺离子以及三个V³.⁺离子成键。