DOI: 10.17188/1738812
title: Materials Data on In9Sn4S17 by Materials Project

description: In9Sn4S17 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–S bond distances ranging from 2.62–2.77 Å. In the second In+2.89+ site, In+2.89+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.62–2.84 Å. In the third In+2.89+ site, In+2.89+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, and edges with seven InS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of In–S bond distances ranging from 2.55–2.90 Å. In the fourth In+2.89+ site, In+2.89+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and a faceface with one SnS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of In–S bond distances ranging from 2.61–2.71 Å. In the fifth In+2.89+ site, In+2.89+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.61 Å) and four longer (2.68 Å) In–S bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–3.22 Å. In the second Sn2+ site, Sn2+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with twelve InS6 octahedra, an edgeedge with one InS6 octahedra, a faceface with one InS6 octahedra, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–77°. There are a spread of Sn–S bond distances ranging from 2.87–3.16 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.89+ and two Sn2+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.89+ atoms. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.89+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.89+ atoms. In the sixth S2- site, S2- is bonded to one In+2.89+ and four Sn2+ atoms to form distorted SInSn4 trigonal bipyramids that share edges with two equivalent SIn5Sn square pyramids and edges with two equivalent SInSn4 trigonal bipyramids. In the seventh S2- site, S2- is bonded to five In+2.89+ and one Sn2+ atom to form distorted SIn5Sn square pyramids that share edges with two equivalent SIn5Sn square pyramids and edges with two equivalent SInSn4 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Sn2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Sn2+ atoms.