Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with nine equivalent SnS6 octahedra, edges with three equivalent CaS6 pentagonal pyramids, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are three shorter (2.78 Å) and three longer (2.93 Å) Ca–S bond lengths. Sn4+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with nine equivalent CaS6 pentagonal pyramids, edges with three equivalent SnS6 octahedra, and a faceface with one CaS6 pentagonal pyramid. There are three shorter (2.58 Å) and three longer (2.63 Å) Sn–S bond lengths. S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.