Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (2.78 Å) and four longer (2.85 Å) Ca–S bond lengths. Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.55 Å) and two longer (3.14 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.