Materials Data on Ba4InAgS6 by Materials Project

Abstract

Ba4AgInS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.16–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.17–3.44 Å. In the third Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, corners with two equivalent InS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, an edgeedge with one InS4 tetrahedra, and edges with two equivalent AgS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.43 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, corners with two equivalent InS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, an edgeedge with one AgS4 tetrahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.07–3.49 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with two equivalent InS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.57–2.71 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one In3+ atom to form distorted SBa5In octahedra that share corners with six SBa5Ag octahedra, edges with four SBa5In octahedra, and faces with two equivalent SBa5In octahedra. The corner-sharing octahedra tilt angles range from 51–56°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one Ag1+, and one In3+ atom. In the third S2- site, S2- is bonded to five Ba2+ and one Ag1+ atom to form distorted SBa5Ag octahedra that share corners with ten SBa5In octahedra, edges with four SBa5Ag octahedra, and faces with two equivalent SBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 20–56°. In the fourth S2- site, S2- is bonded to five Ba2+ and one Ag1+ atom to form distorted SBa5Ag octahedra that share corners with six SBa5Ag octahedra, edges with four SBa5In octahedra, and faces with two equivalent SBa5Ag octahedra. The corner-sharing octahedra tilt angles range from 52–56°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+, one Ag1+, and one In3+ atom. In the sixth S2- site, S2- is bonded to five Ba2+ and one In3+ atom to form distorted SBa5In octahedra that share corners with ten SBa5Ag octahedra, edges with four SBa5Ag octahedra, and faces with two equivalent SBa5In octahedra. The corner-sharing octahedra tilt angles range from 20–55°.