Materials Data on In2GaBiS6 by Materials Project

Abstract

In2GaBiS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.57–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with four equivalent InS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent GaS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.31 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms.