Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.91–3.23 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.18 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 2.73–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.21 Å. 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 a spread of Sn–S bond distances ranging from 2.55–2.70 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.68 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the sixth S2- site, S2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a T-shaped geometry to one Ca2+ and two equivalent Sn4+ atoms.