Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (2.86 Å) and four longer (3.49 Å) Ca–S bond lengths. Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.37 Å) and four longer (2.56 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing SCa2Sn2 tetrahedra.