Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.45 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are two shorter (2.58 Å) and four longer (2.59 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing SCa2Sn2 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms.