Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.84–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–2.98 Å. There are three 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 octahedra tilt angles range from 42–43°. There are a spread of Sn–S bond distances ranging from 2.50–2.76 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Sn–S bond distances ranging from 2.51–2.80 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are two shorter (2.55 Å) and four longer (2.60 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with two equivalent SCa4Sn2 octahedra and corners with eight equivalent SCa2Sn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted SCa2Sn2 trigonal pyramids that share corners with two equivalent SCa4Sn2 octahedra and edges with two equivalent SCa2Sn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–67°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms.