DOI: 10.17188/1699662
title: Materials Data on In9Ga3(BiS6)4 by Materials Project

description: In9Ga3(BiS6)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.59–2.75 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, a cornercorner with one InS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of In–S bond distances ranging from 2.59–2.75 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, a cornercorner with one GaS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.58–2.74 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.59–2.74 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.61–2.75 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four InS6 octahedra, and edges with two equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.63–2.75 Å. In the ninth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of In–S bond distances ranging from 2.45–2.55 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ga–S bond distances ranging from 2.28–2.37 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are one shorter (2.28 Å) and three longer (2.36 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ga–S bond distances ranging from 2.29–2.37 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.32 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.34 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.34 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the tenth S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the eleventh S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the twelfth S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Ga3+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Ga3+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Ga3+ atoms. In the twenty-first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the twenty-third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom.