DOI: 10.17188/1711910
title: Materials Data on Ba18In8(S7F6)3 by Materials Project

description: Ba18F18In8S21 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three S2- and four F1- atoms. There are a spread of Ba–S bond distances ranging from 3.40–3.56 Å. There are a spread of Ba–F bond distances ranging from 2.64–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four S2- and four F1- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.40 Å. There are three shorter (2.73 Å) and one longer (2.77 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–2.80 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six S2- and two F1- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.56 Å. There are one shorter (2.66 Å) and one longer (2.69 Å) Ba–F bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to six S2- atoms to form BaS6 octahedra that share corners with two equivalent InS4 tetrahedra, corners with twelve FBa4S tetrahedra, corners with two equivalent InS5 trigonal bipyramids, edges with two equivalent InS4 tetrahedra, and edges with two equivalent FBa4S2 tetrahedra. There are four shorter (3.10 Å) and two longer (3.11 Å) Ba–S bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.23 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with two InS4 tetrahedra, a cornercorner with one InS5 trigonal bipyramid, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.52–2.80 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one BaS6 octahedra and corners with two InS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of In–S bond distances ranging from 2.42–2.58 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with eight FBa4S2 tetrahedra, corners with two InS5 trigonal bipyramids, and an edgeedge with one BaS6 octahedra. There are a spread of In–S bond distances ranging from 2.45–2.52 Å. In the fourth In3+ site, In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share a cornercorner with one BaS6 octahedra, corners with two InS4 tetrahedra, a cornercorner with one InS5 trigonal bipyramid, and edges with two equivalent InS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.54–2.90 Å. There are eight 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 a cornercorner with one SBa2In4 octahedra, corners with four FBa4S tetrahedra, a cornercorner with one SBa3In2 trigonal bipyramid, a cornercorner with one SBa2In2 trigonal pyramid, an edgeedge with one SBa2In4 octahedra, and edges with two equivalent SBa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and four In3+ atoms to form SBa2In4 octahedra that share corners with two equivalent SBa2In4 octahedra, corners with four SBa3In2 trigonal bipyramids, corners with two equivalent SBa2In2 trigonal pyramids, and edges with four SBa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+, one In3+, and four F1- atoms. There are a spread of S–F bond distances ranging from 3.44–3.58 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the sixth S2- site, S2- is bonded to two equivalent Ba2+ and two In3+ atoms to form distorted SBa2In2 trigonal pyramids that share a cornercorner with one SBa2In4 octahedra, corners with eight FBa4 tetrahedra, and corners with two SBa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two In3+ atoms. In the eighth S2- site, S2- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 trigonal bipyramids that share a cornercorner with one SBa2In4 octahedra, corners with four FBa4S tetrahedra, a cornercorner with one SBa3In2 trigonal bipyramid, a cornercorner with one SBa2In2 trigonal pyramid, an edgeedge with one SBa2In4 octahedra, and edges with two equivalent SBa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with sixteen FBa4S tetrahedra and edges with six FBa4 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with sixteen FBa4 tetrahedra and edges with six FBa4S tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with ten FBa4S2 tetrahedra, corners with two equivalent SBa2In2 trigonal pyramids, and edges with five FBa4S tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ and one S2- atom to form distorted FBa4S tetrahedra that share a cornercorner with one BaS6 octahedra, a cornercorner with one InS4 tetrahedra, corners with five FBa4 tetrahedra, corners with two SBa3In2 trigonal bipyramids, a cornercorner with one SBa2In2 trigonal pyramid, edges with three FBa4S tetrahedra, and faces with two FBa4S tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the fifth F1- site, F1- is bonded to four Ba2+ and one S2- atom to form FBa4S tetrahedra that share a cornercorner with one BaS6 octahedra, a cornercorner with one InS4 tetrahedra, corners with five FBa4 tetrahedra, corners with two SBa3In2 trigonal bipyramids, a cornercorner with one SBa2In2 trigonal pyramid, edges with three FBa4 tetrahedra, and faces with two FBa4S2 tetrahedra. The corner-sharing octahedral tilt angles are 61°. In the sixth F1- site, F1- is bonded to four Ba2+ and two equivalent S2- atoms to form FBa4S2 tetrahedra that share corners with two equivalent InS4 tetrahedra, corners with eight FBa4 tetrahedra, an edgeedge with one BaS6 octahedra, edges with three FBa4 tetrahedra, and faces with four FBa4S tetrahedra. In the seventh F1- site, F1- is bonded to four Ba2+ and one S2- atom to form FBa4S tetrahedra that share a cornercorner with one BaS6 octahedra, a cornercorner with one InS4 tetrahedra, corners with nine FBa4 tetrahedra, a cornercorner with one SBa2In2 trigonal pyramid, edges with four FBa4 tetrahedra, and faces with two FBa4S2 tetrahedra. The corner-sharing octahedral tilt angles are 57°.