Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent CaS7 pentagonal bipyramids, corners with five equivalent SnS5 trigonal bipyramids, edges with four equivalent CaS7 pentagonal bipyramids, and edges with three equivalent SnS5 trigonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.80–3.19 Å. Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with five equivalent CaS7 pentagonal bipyramids, corners with two equivalent SnS5 trigonal bipyramids, edges with three equivalent CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.45–2.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn trigonal pyramids.