Materials Data on La4CrS7 by Materials Project

La4CrS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form face-sharing LaS6 octahedra. There are a spread of La–S bond distances ranging from 2.83–2.85 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.39 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.30 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.30 Å. Cr2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cr–S bond distances ranging from 2.33–2.38 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Cr2+ atom.

La₄CrS₇结晶于单斜晶系P2₁空间群，其结构为三维骨架。体系中存在4个不等价的La³+位点。在第一个La³+位点中，La³+与6个S²-配位形成面共享的LaS₆八面体，La-S键长分布范围为2.83~2.85 埃。在第二个La³+位点中，La³+采取7配位几何构型，与7个S²-配位，La-S键长分布范围为2.79~3.39 埃。在第三个La³+位点中，La³+采取7配位几何构型，与7个S²-配位，La-S键长分布范围为2.79~3.30 埃。在第四个La³+位点中，La³+采取7配位几何构型，与7个S²-配位，La-S键长分布范围为2.78~3.30 埃。Cr²+采取四面体几何构型，与4个S²-配位，Cr-S键长分布范围为2.33~2.38 埃。体系中存在7个不等价的S²-位点。在第一个S²-位点中，S²-采取5配位几何构型，与5个La³+配位。在第二个S²-位点中，S²-采取5配位几何构型，与5个La³+配位。在第三个S²-位点中，S²-采取5配位几何构型，与5个La³+配位。在第四个S²-位点中，S²-采取变形矩形跷跷板构型，与3个La³+和1个Cr²+配位。在第五个S²-位点中，S²-采取变形矩形跷跷板构型，与3个La³+和1个Cr²+配位。在第六个S²-位点中，S²-采取变形矩形跷跷板构型，与3个La³+和1个Cr²+配位。在第七个S²-位点中，S²-采取变形四面体构型，与3个La³+和1个Cr²+配位。