Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with four equivalent CaS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. All Ca–S bond lengths are 2.75 Å. In the second Ca2+ site, Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with four equivalent CaS4 tetrahedra and corners with four equivalent SnS4 tetrahedra. All Ca–S bond lengths are 2.73 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with eight CaS4 tetrahedra. All Sn–S bond lengths are 2.42 Å. S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom.