Materials Data on La3BeVS7 by Materials Project

BeLa3VS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Be–S bond distances ranging from 2.10–2.13 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.45 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.45 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.45 Å. V3+ is bonded to six S2- atoms to form face-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.44–2.47 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent V3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three La3+ atoms. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three La3+ atoms.

BeLa3VS7结晶于单斜晶系（monoclinic）P2₁空间群。该晶体为三维骨架结构。Be²+采取四面体配位（tetrahedral geometry）构型，与4个S²-离子成键，Be-S键长分布范围为2.10~2.13 Å。体系中存在3种不等价的La³+离子占位位点：在第一种La³+位点中，La³+采取八配位（8-coordinate）几何构型，与8个S²-离子成键，La-S键长分布范围为2.80~3.45 Å；在第二种La³+位点中，La³+同样采取八配位几何构型，与8个S²-离子成键，La-S键长分布范围为2.79~3.45 Å；在第三种La³+位点中，La³+仍采取八配位几何构型，与8个S²-离子成键，La-S键长分布范围为2.80~3.45 Å。V³+与6个S²-离子成键，形成共面的VS₆八面体（octahedra）结构，V-S键长分布范围为2.44~2.47 Å。体系中存在7种不等价的S²-离子占位位点：在第一种S²-位点中，S²-采取六配位几何构型，与4个La³+离子和2个等价的V³+离子成键；在第二种S²-位点中，S²-采取六配位几何构型，与4个La³+离子和2个等价的V³+离子成键；在第三种S²-位点中，S²-采取六配位几何构型，与4个La³+离子和2个等价的V³+离子成键；在第四种S²-位点中，S²-采取畸变矩形跷跷板状几何构型，与1个Be²+离子和3个La³+离子成键；在第五种S²-位点中，S²-采取畸变矩形跷跷板状几何构型，与1个Be²+离子和3个La³+离子成键；在第六种S²-位点中，S²-采取畸变矩形跷跷板状几何构型，与1个Be²+离子和3个La³+离子成键；在第七种S²-位点中，S²-采取畸变四面体几何构型，与1个Be²+离子和3个La³+离子成键。