Materials Data on Sm9Ga5S21 by Materials Project

Sm9Ga5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with three SmS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two SmS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one GaS6 octahedra. There are a spread of Sm–S bond distances ranging from 2.83–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.31 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with three SmS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one SmS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sm–S bond distances ranging from 2.81–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.04 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.31 Å. In the sixth Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with four SmS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one SmS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sm–S bond distances ranging from 2.82–2.99 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three SmS7 pentagonal bipyramids and edges with two SmS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.26–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three SmS7 pentagonal bipyramids and an edgeedge with one SmS7 pentagonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the third Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.50 Å) and three longer (2.51 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.27 Å) and three longer (2.97 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to six S2- atoms. There are three shorter (2.27 Å) and three longer (2.99 Å) Ga–S bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.49 Å) and three longer (2.51 Å) Ga–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga tetrahedra that share corners with three SSm3Ga2 square pyramids and corners with three SSm3Ga trigonal pyramids. In the eighth S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga tetrahedra that share corners with three SSm3Ga2 square pyramids and corners with three SSm3Ga trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SSm3Ga2 square pyramids that share corners with three SSm3Ga tetrahedra, a cornercorner with one SSm3Ga trigonal pyramid, edges with two equivalent SSm3Ga trigonal pyramids, and faces with two equivalent SSm3Ga2 square pyramids. In the eleventh S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga trigonal pyramids that share a cornercorner with one SSm3Ga2 square pyramid, corners with three SSm3Ga tetrahedra, edges with two equivalent SSm3Ga2 square pyramids, and edges with two equivalent SSm3Ga trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SSm3Ga2 square pyramids that share corners with three SSm3Ga tetrahedra, a cornercorner with one SSm3Ga trigonal pyramid, edges with two equivalent SSm3Ga trigonal pyramids, and faces with two equivalent SSm3Ga2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SSm3Ga trigonal pyramids that share a cornercorner with one SSm3Ga2 square pyramid, corners with three SSm3Ga tetrahedra, edges with two equivalent SSm3Ga2 square pyramids, and edges with two equivalent SSm3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom.

Sm₉Ga₅S₂₁晶体属于三方晶系R3空间群，其结构为三维骨架结构。该体系存在6个不等价的三价钐离子（Sm³⁺）位点。
在第一个三价钐位点中，Sm³⁺与7个二价硫离子（S²⁻）配位，形成畸变的SmS₇五角双锥配位多面体；该多面体分别与3个SmS₇五角双锥共享顶点、与2个GaS₄四面体共享顶点、与2个SmS₇五角双锥共享边、与1个GaS₄四面体共享边、与1个GaS₆八面体共享面。Sm–S键的键长分布范围为2.83~2.96 Å。
在第二个三价钐位点中，Sm³⁺为8配位几何结构，与8个S²⁻离子配位，Sm–S键长分布范围为2.80~3.31 Å。
在第三个三价钐位点中，Sm³⁺与7个S²⁻离子配位，形成畸变的SmS₇五角双锥配位多面体；该多面体与1个GaS₆八面体共享顶点、与3个SmS₇五角双锥共享顶点、与2个GaS₄四面体共享顶点、与1个SmS₇五角双锥共享边、与1个GaS₄四面体共享边。共顶点八面体倾斜角为38°，Sm–S键长分布范围为2.81~2.98 Å。
在第四个三价钐位点中，Sm³⁺为7配位几何结构，与7个S²⁻离子配位，Sm–S键长分布范围为2.79~3.04 Å。
在第五个三价钐位点中，Sm³⁺为8配位几何结构，与8个S²⁻离子配位，Sm–S键长分布范围为2.81~3.31 Å。
在第六个三价钐位点中，Sm³⁺与7个S²⁻离子配位，形成畸变的SmS₇五角双锥配位多面体；该多面体与1个GaS₆八面体共享顶点、与4个SmS₇五角双锥共享顶点、与2个GaS₄四面体共享顶点、与1个SmS₇五角双锥共享边、与1个GaS₄四面体共享边。共顶点八面体倾斜角为37°，Sm–S键长分布范围为2.82~2.99 Å。
该体系存在6个不等价的三价镓离子（Ga³⁺）位点。
在第一个Ga³⁺位点中，Ga³⁺与4个S²⁻离子配位，形成GaS₄四面体配位多面体；该多面体与3个SmS₇五角双锥共享顶点、与2个SmS₇五角双锥共享边。Ga–S键长分布范围为2.26~2.30 Å。
在第二个Ga³⁺位点中，Ga³⁺与4个S²⁻离子配位，形成GaS₄四面体配位多面体；该多面体与3个SmS₇五角双锥共享顶点、与1个SmS₇五角双锥共享边。Ga–S键长分布范围为2.26~2.31 Å。
在第三个Ga³⁺位点中，Ga³⁺与6个S²⁻离子配位，形成GaS₆八面体配位多面体；该多面体与3个等价的SmS₇五角双锥共享顶点、与3个等价的SmS₇五角双锥共享面。Ga–S键存在3条较短键长（2.50 Å）与3条较长键长（2.51 Å）。
在第四个Ga³⁺位点中，Ga³⁺以3配位几何与6个S²⁻离子配位，其Ga–S键存在3条较短键长（2.27 Å）与3条较长键长（2.97 Å）。
在第五个Ga³⁺位点中，Ga³⁺以畸变三角非共面几何与6个S²⁻离子配位，其Ga–S键存在3条较短键长（2.27 Å）与3条较长键长（2.99 Å）。
在第六个Ga³⁺位点中，Ga³⁺与6个S²⁻离子配位，形成GaS₆八面体配位多面体；该多面体与3个等价的SmS₇五角双锥共享顶点。Ga–S键存在3条较短键长（2.49 Å）与3条较长键长（2.51 Å）。
该体系存在14个不等价的S²⁻位点。
在第1至第6个S²⁻位点中，S²⁻均以畸变矩形跷跷板状几何分别与3个Sm³⁺和1个Ga³⁺原子配位。
在第七个S²⁻位点中，S²⁻与3个Sm³⁺和1个Ga³⁺原子配位，形成畸变的SSm₃Ga四面体配位多面体；该多面体分别与3个SSm₃Ga₂四方锥共享顶点、与3个SSm₃Ga三角锥共享顶点。
在第八个S²⁻位点中，S²⁻与3个Sm³⁺和1个Ga³⁺原子配位，形成畸变的SSm₃Ga四面体配位多面体；该多面体分别与3个SSm₃Ga₂四方锥共享顶点、与3个SSm₃Ga三角锥共享顶点。
在第九个S²⁻位点中，S²⁻为5配位几何结构，分别与4个Sm³⁺和1个Ga³⁺原子配位。
在第十个S²⁻位点中，S²⁻与3个Sm³⁺和2个Ga³⁺原子配位，形成畸变的SSm₃Ga₂四方锥配位多面体；该多面体分别与3个SSm₃Ga四面体共享顶点、与1个SSm₃Ga三角锥共享顶点、与2个等价的SSm₃Ga三角锥共享边、与2个等价的SSm₃Ga₂四方锥共享面。
在第十一个S²⁻位点中，S²⁻与3个Sm³⁺和1个Ga³⁺原子配位，形成畸变的SSm₃Ga三角锥配位多面体；该多面体与1个SSm₃Ga₂四方锥共享顶点、与3个SSm₃Ga四面体共享顶点、与2个等价的SSm₃Ga₂四方锥共享边、与2个等价的SSm₃Ga三角锥共享边。
在第十二个S²⁻位点中，S²⁻与3个Sm³⁺和2个Ga³⁺原子配位，形成畸变的SSm₃Ga₂四方锥配位多面体；该多面体分别与3个SSm₃Ga四面体共享顶点、与1个SSm₃Ga三角锥共享顶点、与2个等价的SSm₃Ga三角锥共享边、与2个等价的SSm₃Ga₂四方锥共享面。
在第十三个S²⁻位点中，S²⁻与3个Sm³⁺和1个Ga³⁺原子配位，形成畸变的SSm₃Ga三角锥配位多面体；该多面体与1个SSm₃Ga₂四方锥共享顶点、与3个SSm₃Ga四面体共享顶点、与2个等价的SSm₃Ga₂四方锥共享边、与2个等价的SSm₃Ga三角锥共享边。
在第十四个S²⁻位点中，S²⁻为5配位几何结构，分别与4个Sm³⁺和1个Ga³⁺原子配位。