DOI: 10.17188/1676823
title: Materials Data on Ba12In4S19 by Materials Project

description: Ba12In4S19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.79- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.79- atoms. There are a spread of Ba–S bond distances ranging from 2.97–3.59 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.79- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.64 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S+1.79- atoms to form BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with three InS4 tetrahedra, edges with five equivalent BaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.24–3.45 Å. There are four inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form InS4 tetrahedra that share corners with six equivalent BaS7 pentagonal bipyramids and edges with three equivalent BaS7 pentagonal bipyramids. There are one shorter (2.45 Å) and three longer (2.50 Å) In–S bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form InS4 tetrahedra that share corners with three equivalent BaS7 pentagonal bipyramids. All In–S bond lengths are 2.48 Å. In the third In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.62 Å) In–S bond lengths. In the fourth In+2.50+ site, In+2.50+ is bonded to four S+1.79- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.64 Å) In–S bond lengths. There are twelve inequivalent S+1.79- sites. In the first S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the second S+1.79- site, S+1.79- is bonded in a trigonal pyramidal geometry to three equivalent Ba2+ and one In+2.50+ atom. In the third S+1.79- site, S+1.79- is bonded to six equivalent Ba2+ atoms to form corner-sharing SBa6 octahedra. In the fourth S+1.79- site, S+1.79- is bonded to three equivalent Ba2+ and two In+2.50+ atoms to form corner-sharing SBa3In2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the fifth S+1.79- site, S+1.79- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.79- atom. The S–S bond length is 2.14 Å. In the sixth S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the seventh S+1.79- site, S+1.79- is bonded to six Ba2+ atoms to form SBa6 octahedra that share corners with three equivalent SBa6 octahedra and corners with three equivalent SBa3In trigonal pyramids. The corner-sharing octahedral tilt angles are 32°. In the eighth S+1.79- site, S+1.79- is bonded to three equivalent Ba2+ and one In+2.50+ atom to form corner-sharing SBa3In trigonal pyramids. The corner-sharing octahedral tilt angles are 47°. In the ninth S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the tenth S+1.79- site, S+1.79- is bonded in a 6-coordinate geometry to five Ba2+ and one In+2.50+ atom. In the eleventh S+1.79- site, S+1.79- is bonded to six equivalent Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the twelfth S+1.79- site, S+1.79- is bonded in a 7-coordinate geometry to six Ba2+ and one S+1.79- atom.