Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.06 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn4+ atom.