Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent SnS4 tetrahedra, edges with two equivalent CaS6 pentagonal pyramids, and edges with two equivalent SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.54 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 pentagonal pyramids and edges with two equivalent CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to four Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a T-shaped geometry to two Ca2+ and one Sn4+ atom.