Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with four equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are four shorter (2.83 Å) and two longer (2.86 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with eight equivalent CaS6 octahedra. There are two shorter (2.62 Å) and four longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa4Sn square pyramids.