Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.60–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.60–2.87 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.46 Å) and four longer (2.81 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. 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 to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids.