Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted q6 geometry to nine equivalent S2- atoms. There are six shorter (3.39 Å) and three longer (3.51 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent S2- atoms to form face-sharing SnS6 octahedra. All Sn–S bond lengths are 2.56 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.52 Å) and three longer (2.57 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Sn4+ atoms.