Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.54 Å) and three longer (2.94 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent SnS4 tetrahedra and faces with two equivalent CaS6 octahedra. There are three shorter (2.90 Å) and three longer (2.95 Å) Ca–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 16–68°. There are one shorter (2.26 Å) and three longer (2.44 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom.