Materials Data on Mn2SnS4 by Materials Project

Abstract

Mn2SnS4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with four equivalent MnS6 octahedra, and edges with four equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–S bond lengths are 2.60 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with eight equivalent MnS6 octahedra. There are two shorter (2.58 Å) and four longer (2.60 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Mn2+ and one Sn4+ atom to form a mixture of corner and edge-sharing SMn4Sn square pyramids.