Materials Data on Mg3Cu(SnS4)2 by Materials Project

Abstract

Mg3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six equivalent MgS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.41 Å) and two longer (2.48 Å) Mg–S bond lengths. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent MgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.56–2.61 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent MgS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.33 Å) and two longer (2.38 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent MgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+, one Cu2+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Cu2+, and one Sn4+ atom.