Materials Data on Mn2SnS4 by Materials Project

Abstract

Mn2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are two shorter (2.15 Å) and two longer (2.21 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.49 Å) and four longer (2.51 Å) Mn–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent MnS6 octahedra. There are two shorter (2.67 Å) and four longer (2.68 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.