Materials Data on Nd9Ga5S21 by Materials Project

Nd9Ga5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with four NdS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two NdS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one GaS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.87–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.25 Å. In the third Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with five NdS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two NdS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–S bond distances ranging from 2.84–3.06 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with five NdS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two NdS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one GaS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.82–3.04 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.25 Å. In the sixth Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with four NdS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two NdS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–S bond distances ranging from 2.86–3.07 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 four NdS7 pentagonal bipyramids and edges with two NdS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.25–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four NdS7 pentagonal bipyramids and edges with two NdS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.25–2.30 Å. In the third Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent NdS7 pentagonal bipyramids and faces with three equivalent NdS7 pentagonal bipyramids. There are three shorter (2.49 Å) and three longer (2.54 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.30 Å) and three longer (2.91 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.30 Å) and three longer (2.92 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 NdS7 pentagonal bipyramids and faces with three equivalent NdS7 pentagonal bipyramids. There are three shorter (2.49 Å) and three longer (2.54 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 Nd3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Nd3+ and one Ga3+ atom to form distorted SNd3Ga tetrahedra that share corners with three SNd3Ga2 square pyramids and corners with three SNd3Ga trigonal pyramids. In the eighth S2- site, S2- is bonded to three Nd3+ and one Ga3+ atom to form distorted SNd3Ga tetrahedra that share corners with three SNd3Ga2 square pyramids and corners with three SNd3Ga trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded to three Nd3+ and two Ga3+ atoms to form distorted SNd3Ga2 square pyramids that share corners with three SNd3Ga tetrahedra, a cornercorner with one SNd3Ga trigonal pyramid, edges with two equivalent SNd3Ga trigonal pyramids, and faces with two equivalent SNd3Ga2 square pyramids. In the eleventh S2- site, S2- is bonded to three Nd3+ and one Ga3+ atom to form distorted SNd3Ga trigonal pyramids that share a cornercorner with one SNd3Ga2 square pyramid, corners with three SNd3Ga tetrahedra, edges with two equivalent SNd3Ga2 square pyramids, and edges with two equivalent SNd3Ga trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Nd3+ and two Ga3+ atoms to form distorted SNd3Ga2 square pyramids that share corners with three SNd3Ga tetrahedra, a cornercorner with one SNd3Ga trigonal pyramid, edges with two equivalent SNd3Ga trigonal pyramids, and faces with two equivalent SNd3Ga2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Nd3+ and one Ga3+ atom to form distorted SNd3Ga trigonal pyramids that share a cornercorner with one SNd3Ga2 square pyramid, corners with three SNd3Ga tetrahedra, edges with two equivalent SNd3Ga2 square pyramids, and edges with two equivalent SNd3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom.

Nd₉Ga₅S₂₁晶体属于三方晶系（trigonal）R3空间群，其晶体结构为三维骨架结构。体系中存在6个不等价的Nd³⁺晶位。
在第一个Nd³⁺晶位中，Nd³⁺与7个S²⁻成键，形成畸变的NdS₇五角双锥（pentagonal bipyramids）配位多面体；该配位多面体与4个NdS₇五角双锥共顶点、与2个GaS₄四面体（tetrahedra）共顶点，与2个NdS₇五角双锥共边，与1个GaS₄四面体共边，与1个GaS₆八面体（octahedra）共面。Nd–S键的键长分布范围为2.87~2.99 Å。
在第二个Nd³⁺晶位中，Nd³⁺为8配位几何（coordinate geometry），与8个S²⁻成键，Nd–S键的键长分布范围为2.83~3.25 Å。
在第三个Nd³⁺晶位中，Nd³⁺与7个S²⁻成键，形成畸变的NdS₇五角双锥配位多面体；该配位多面体与1个GaS₆八面体共顶点，与5个NdS₇五角双锥共顶点，与2个GaS₄四面体共顶点，与2个NdS₇五角双锥共边，与1个GaS₄四面体共边。体系中共顶点八面体的倾斜角为39°，Nd–S键的键长分布范围为2.84~3.06 Å。
在第四个Nd³⁺晶位中，Nd³⁺与7个S²⁻成键，形成畸变的NdS₇五角双锥配位多面体；该配位多面体与5个NdS₇五角双锥共顶点，与2个GaS₄四面体共顶点，与2个NdS₇五角双锥共边，与1个GaS₄四面体共边，与1个GaS₆八面体共面。Nd–S键的键长分布范围为2.82~3.04 Å。
在第五个Nd³⁺晶位中，Nd³⁺为8配位几何，与8个S²⁻成键，Nd–S键的键长分布范围为2.84~3.25 Å。
在第六个Nd³⁺晶位中，Nd³⁺与7个S²⁻成键，形成畸变的NdS₇五角双锥配位多面体；该配位多面体与1个GaS₆八面体共顶点，与4个NdS₇五角双锥共顶点，与2个GaS₄四面体共顶点，与2个NdS₇五角双锥共边，与1个GaS₄四面体共边。体系中共顶点八面体的倾斜角为39°，Nd–S键的键长分布范围为2.86~3.07 Å。
体系中存在6个不等价的Ga³⁺晶位。在第一个Ga³⁺晶位中，Ga³⁺与4个S²⁻成键，形成GaS₄四面体配位多面体；该四面体与4个NdS₇五角双锥共顶点，与2个NdS₇五角双锥共边。Ga–S键的键长分布范围为2.25~2.30 Å。
在第二个Ga³⁺晶位中，Ga³⁺与4个S²⁻成键，形成GaS₄四面体配位多面体；该四面体与4个NdS₇五角双锥共顶点，与2个NdS₇五角双锥共边。Ga–S键的键长分布范围为2.25~2.30 Å。
在第三个Ga³⁺晶位中，Ga³⁺与6个S²⁻成键，形成GaS₆八面体配位多面体；该八面体与3个等价的NdS₇五角双锥共顶点，与3个等价的NdS₇五角双锥共面。Ga–S键存在两组键长：3个较短键长为2.49 Å，3个较长键长为2.54 Å。
在第四个Ga³⁺晶位中，Ga³⁺为6配位几何，与6个S²⁻成键。Ga–S键存在两组键长：3个较短键长为2.30 Å，3个较长键长为2.91 Å。
在第五个Ga³⁺晶位中，Ga³⁺为6配位几何，与6个S²⁻成键。Ga–S键存在两组键长：3个较短键长为2.30 Å，3个较长键长为2.92 Å。
在第六个Ga³⁺晶位中，Ga³⁺与6个S²⁻成键，形成GaS₆八面体配位多面体；该八面体与3个等价的NdS₇五角双锥共顶点，与3个等价的NdS₇五角双锥共面。Ga–S键存在两组键长：3个较短键长为2.49 Å，3个较长键长为2.54 Å。
体系中存在14个不等价的S²⁻晶位。在第一个至第六个S²⁻晶位中，S²⁻均采用畸变矩形跷跷板状配位几何，分别与3个Nd³⁺和1个Ga³⁺成键。
在第七个S²⁻晶位中，S²⁻与3个Nd³⁺和1个Ga³⁺成键，形成畸变的SNd₃Ga四面体配位多面体；该四面体与3个SNd₃Ga₂四方锥共顶点，与3个SNd₃Ga三角锥共顶点。在第八个S²⁻晶位中，S²⁻与3个Nd³⁺和1个Ga³⁺成键，形成畸变的SNd₃Ga四面体配位多面体；该四面体与3个SNd₃Ga₂四方锥共顶点，与3个SNd₃Ga三角锥共顶点。
在第九个S²⁻晶位中，S²⁻为5配位几何，与4个Nd³⁺和1个Ga³⁺成键。在第十个S²⁻晶位中，S²⁻与3个Nd³⁺和2个Ga³⁺成键，形成畸变的SNd₃Ga₂四方锥配位多面体；该四方锥与3个SNd₃Ga四面体共顶点，与1个SNd₃Ga三角锥共顶点，与2个等价的SNd₃Ga三角锥共边，与2个等价的SNd₃Ga₂四方锥共面。
在第十一个S²⁻晶位中，S²⁻与3个Nd³⁺和1个Ga³⁺成键，形成畸变的SNd₃Ga三角锥配位多面体；该三角锥与1个SNd₃Ga₂四方锥共顶点，与3个SNd₃Ga四面体共顶点，与2个等价的SNd₃Ga₂四方锥共边，与2个等价的SNd₃Ga三角锥共边。在第十二个S²⁻晶位中，S²⁻与3个Nd³⁺和2个Ga³⁺成键，形成畸变的SNd₃Ga₂四方锥配位多面体；该四方锥与3个SNd₃Ga四面体共顶点，与1个SNd₃Ga三角锥共顶点，与2个等价的SNd₃Ga三角锥共边，与2个等价的SNd₃Ga₂四方锥共面。
在第十三个S²⁻晶位中，S²⁻与3个Nd³⁺和1个Ga³⁺成键，形成畸变的SNd₃Ga三角锥配位多面体；该三角锥与1个SNd₃Ga₂四方锥共顶点，与3个SNd₃Ga四面体共顶点，与2个等价的SNd₃Ga₂四方锥共边，与2个等价的SNd₃Ga三角锥共边。在第十四个S²⁻晶位中，S²⁻为5配位几何，与4个Nd³⁺和1个Ga³⁺成键。