Materials Data on La9In5S21 by Materials Project

La9In5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, corners with three LaS7 pentagonal bipyramids, corners with two InS4 tetrahedra, an edgeedge with one InS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of La–S bond distances ranging from 2.89–3.09 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 2.88–3.12 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 2.87–3.15 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 2.89–3.12 Å. In the fifth La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, corners with three LaS7 pentagonal bipyramids, corners with two InS4 tetrahedra, an edgeedge with one InS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. In the sixth 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 2.89–3.11 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two LaS7 pentagonal bipyramids and an edgeedge with one LaS7 pentagonal bipyramid. There are one shorter (2.43 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two LaS7 pentagonal bipyramids and an edgeedge with one LaS7 pentagonal bipyramid. There are a spread of In–S bond distances ranging from 2.43–2.50 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share a cornercorner with one SLa3In2 square pyramid, corners with three SLa3In tetrahedra, edges with two equivalent SLa3In2 square pyramids, and edges with two equivalent SLa3In trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and two In3+ atoms to form distorted SLa3In2 square pyramids that share corners with three SLa3In tetrahedra, a cornercorner with one SLa3In trigonal pyramid, edges with two equivalent SLa3In trigonal pyramids, and faces with two equivalent SLa3In2 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share a cornercorner with one SLa3In2 square pyramid, corners with three SLa3In tetrahedra, edges with two equivalent SLa3In2 square pyramids, and edges with two equivalent SLa3In trigonal pyramids. In the fifth S2- site, S2- is bonded to three La3+ and two In3+ atoms to form distorted SLa3In2 square pyramids that share corners with three SLa3In tetrahedra, a cornercorner with one SLa3In trigonal pyramid, edges with two equivalent SLa3In trigonal pyramids, and faces with two equivalent SLa3In2 square pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to three La3+ and one In3+ atom to form SLa3In tetrahedra that share corners with three SLa3In2 square pyramids and corners with three SLa3In trigonal pyramids. In the fourteenth S2- site, S2- is bonded to three La3+ and one In3+ atom to form SLa3In tetrahedra that share corners with three SLa3In2 square pyramids and corners with three SLa3In trigonal pyramids.

La₉In₅S₂₁结晶于三方晶系R3空间群（space group），其结构为三维骨架结构。存在6个不等价的La³+位点。在第一个La³+不等价位点中，La³+与7个S²-原子配位，形成畸变的LaS₇五角双锥（pentagonal bipyramids）配位多面体；该多面体与1个InS₆八面体（octahedra）共顶点（corner-sharing）、与3个LaS₇五角双锥共顶点、与2个InS₄四面体（tetrahedra）共顶点，同时与1个InS₆八面体共边（edge-sharing）、与1个InS₄四面体共边。共顶点八面体的倾斜角为38°。La-S键的键长（bond distance）分布范围为2.89~3.09 Å。
在第二个La³+位点中，La³+采取七配位几何构型（7-coordinate geometry），与7个S²-原子配位，La-S键长分布范围为2.88~3.12 Å。
在第三个La³+位点中，La³+采取七配位几何构型，与7个S²-原子配位，La-S键长分布范围为2.87~3.15 Å。
在第四个La³+位点中，La³+采取七配位几何构型，与7个S²-原子配位，La-S键长分布范围为2.89~3.12 Å。
在第五个La³+位点中，La³+与7个S²-原子配位，形成畸变的LaS₇五角双锥配位多面体；该多面体与1个InS₆八面体共顶点、与3个LaS₇五角双锥共顶点、与2个InS₄四面体共顶点，同时与1个InS₆八面体共边、与1个InS₄四面体共边。共顶点八面体的倾斜角为38°。La-S键长分布范围为2.89~3.10 Å。
在第六个La³+位点中，La³+采取七配位几何构型，与7个S²-原子配位，La-S键长分布范围为2.89~3.11 Å。

存在6个不等价的In³+位点。在第一个In³+位点中，In³+与4个S²-原子配位，形成InS₄四面体配位多面体；该四面体与2个LaS₇五角双锥共顶点，同时与1个LaS₇五角双锥共边。In-S键存在1个较短键长（2.43 Å）与3个较长键长（2.49 Å）。
在第二个In³+位点中，In³+与4个S²-原子配位，形成InS₄四面体配位多面体；该四面体与2个LaS₇五角双锥共顶点，同时与1个LaS₇五角双锥共边。In-S键长分布范围为2.43~2.50 Å。
在第三个In³+位点中，In³+与6个S²-原子配位，形成InS₆八面体配位多面体；该八面体与3个等价的LaS₇五角双锥共边，同时与1个InS₆八面体共面（face-sharing）。In-S键存在3个较短键长（2.55 Å）与3个较长键长（2.83 Å）。
在第四个In³+位点中，In³+与6个S²-原子配位，形成InS₆八面体配位多面体；该八面体与3个等价的LaS₇五角双锥共顶点，同时与1个InS₆八面体共面。In-S键存在3个较短键长（2.61 Å）与3个较长键长（2.71 Å）。
在第五个In³+位点中，In³+与6个S²-原子配位，形成InS₆八面体配位多面体；该八面体与3个等价的LaS₇五角双锥共顶点，同时与1个InS₆八面体共面。In-S键存在3个较短键长（2.61 Å）与3个较长键长（2.71 Å）。
在第六个In³+位点中，In³+与6个S²-原子配位，形成InS₆八面体配位多面体；该八面体与3个等价的LaS₇五角双锥共边，同时与1个InS₆八面体共面。In-S键存在3个较短键长（2.55 Å）与3个较长键长（2.83 Å）。

存在14个不等价的S²-位点。在第一个S²-位点中，S²-与3个La³+和1个In³+原子配位，形成畸变的SLa₃In三角锥（trigonal pyramid）配位多面体；该三角锥与1个SLa₃In₂四方锥（square pyramid）共顶点、与3个SLa₃In四面体共顶点，同时与2个等价的SLa₃In₂四方锥共边、与2个等价的SLa₃In三角锥共边。
在第二个S²-位点中，S²-与3个La³+和2个In³+原子配位，形成畸变的SLa₃In₂四方锥配位多面体；该四方锥与3个SLa₃In四面体共顶点、与1个SLa₃In三角锥共顶点，同时与2个等价的SLa₃In三角锥共边、与2个等价的SLa₃In₂四方锥共面。
在第三个S²-位点中，S²-采取四配位几何构型，与3个La³+和1个In³+原子配位。
在第四个S²-位点中，S²-与3个La³+和1个In³+原子配位，形成畸变的SLa₃In三角锥配位多面体；该三角锥与1个SLa₃In₂四方锥共顶点、与3个SLa₃In四面体共顶点，同时与2个等价的SLa₃In₂四方锥共边、与2个等价的SLa₃In三角锥共边。
在第五个S²-位点中，S²-与3个La³+和2个In³+原子配位，形成畸变的SLa₃In₂四方锥配位多面体；该四方锥与3个SLa₃In四面体共顶点、与1个SLa₃In三角锥共顶点，同时与2个等价的SLa₃In三角锥共边、与2个等价的SLa₃In₂四方锥共面。
在第六个S²-位点中，S²-采取四配位几何构型，与3个La³+和1个In³+原子配位。
在第七个S²-位点中，S²-采取畸变的矩形跷跷板型（rectangular see-saw-like）几何构型，与3个La³+和1个In³+原子配位。
第八至第十二个S²-位点中，S²-均采取畸变的矩形跷跷板型几何构型，与3个La³+和1个In³+原子配位。
在第十三个S²-位点中，S²-与3个La³+和1个In³+原子配位，形成SLa₃In四面体配位多面体；该四面体与3个SLa₃In₂四方锥共顶点，同时与3个SLa₃In三角锥共顶点。
在第十四个S²-位点中，S²-与3个La³+和1个In³+原子配位，形成SLa₃In四面体配位多面体；该四面体与3个SLa₃In₂四方锥共顶点，同时与3个SLa₃In三角锥共顶点。