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 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three 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. In the third S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn square pyramids.