Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.92 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.85 Å) and three longer (3.03 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 distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.58 Å) and three longer (2.69 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms.