Materials Data on Ba2InS4 by Materials Project

Abstract

Ba2InS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.49 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S+1.75- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.57 Å. In the second In3+ site, In3+ is bonded to four S+1.75- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.44–2.53 Å. There are eight inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one S+1.75- atom. The S–S bond length is 2.12 Å. In the second S+1.75- site, S+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one S+1.75- atom. In the third S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom. In the fourth S+1.75- site, S+1.75- is bonded to five Ba2+ and one In3+ atom to form distorted SBa5In octahedra that share corners with two equivalent SBa5In octahedra, a cornercorner with one SBa3In2 square pyramid, a cornercorner with one SBa4In trigonal bipyramid, edges with two equivalent SBa5In octahedra, and edges with two equivalent SBa3In2 square pyramids. The corner-sharing octahedral tilt angles are 16°. In the fifth S+1.75- site, S+1.75- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 square pyramids that share a cornercorner with one SBa5In octahedra, corners with two equivalent SBa4In trigonal bipyramids, edges with two equivalent SBa5In octahedra, and an edgeedge with one SBa4In trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. In the sixth S+1.75- site, S+1.75- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In trigonal bipyramids that share a cornercorner with one SBa5In octahedra, corners with two equivalent SBa3In2 square pyramids, corners with two equivalent SBa4In trigonal bipyramids, an edgeedge with one SBa3In2 square pyramid, and edges with two equivalent SBa4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. In the seventh S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom. In the eighth S+1.75- site, S+1.75- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two In3+ atoms.