Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six equivalent SnS6 octahedra, edges with two equivalent CaS6 octahedra, and faces with two equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. There are a spread of Ca–S bond distances ranging from 2.84–2.94 Å. Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with six equivalent CaS6 octahedra, corners with six equivalent SnS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–86°. There are a spread of Sn–S bond distances ranging from 2.70–2.93 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sn4+, and one S2- atom. The S–S bond length is 2.29 Å.