Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.08 Å. Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.56 Å) and four longer (2.62 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 SCa2Sn2 tetrahedra that share corners with four equivalent SCa2Sn2 tetrahedra, corners with eight equivalent SCa3Sn2 trigonal bipyramids, and edges with six equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with four equivalent SCa2Sn2 tetrahedra, corners with nine equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa2Sn2 tetrahedra, and edges with six equivalent SCa3Sn2 trigonal bipyramids.