Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.29 Å. Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms.