Materials Data on CuNi3(SnS4)2 by Materials Project

Abstract

Ni3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. All Ni–S bond lengths are 2.24 Å. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.31–2.42 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. All Cu–S bond lengths are 2.29 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent NiS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ni2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+, 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 Ni2+, one Cu2+, and one Sn4+ atom.