Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six S2- atoms. There are four shorter (3.40 Å) and two longer (3.41 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 3.39–3.41 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to three S2- atoms. There are one shorter (2.94 Å) and two longer (2.95 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of face and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.48 Å) and three longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn4+ atoms.