DOI: 10.17188/1708023
title: Materials Data on Ba9In4(SF)10 by Materials Project

description: Ba9F10In4S10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four S2- and five F1- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.58 Å. There are a spread of Ba–F bond distances ranging from 2.67–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four S2- and five F1- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.59 Å. There are a spread of Ba–F bond distances ranging from 2.66–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one S2- and four F1- atoms. The Ba–S bond length is 3.41 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.73 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four S2- and five F1- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.45 Å. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. In the fifth Ba2+ site, Ba2+ is bonded to four S2- and two equivalent F1- atoms to form BaS4F2 octahedra that share corners with two equivalent InS6 octahedra and corners with six InS4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ba–S bond distances ranging from 3.06–3.12 Å. Both Ba–F bond lengths are 2.56 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent BaS4F2 octahedra, a cornercorner with one InS4 tetrahedra, and an edgeedge with one InS6 octahedra. The corner-sharing octahedra tilt angles range from 68–72°. There are a spread of In–S bond distances ranging from 2.44–2.52 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent BaS4F2 octahedra, and a cornercorner with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of In–S bond distances ranging from 2.43–2.55 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent BaS4F2 octahedra, corners with two InS4 tetrahedra, and an edgeedge with one InS6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of In–S bond distances ranging from 2.46–2.54 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent BaS4F2 octahedra, corners with two InS4 tetrahedra, and edges with two InS4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of In–S bond distances ranging from 2.47–3.11 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with five SBa3In2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth S2- site, S2- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with five SBa3In2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with five SBa3In2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with five SBa3In2 trigonal bipyramids. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ atoms. In the second F1- site, F1- is bonded to four Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa3In2 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa3In2 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa3In2 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SBa3In2 trigonal bipyramids, and edges with four FBa4 tetrahedra.