Materials Data on Mn2SnS4 by Materials Project

Mn2SnS4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with six MnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are two shorter (2.46 Å) and four longer (2.54 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with four equivalent SnS6 octahedra and edges with six MnS6 octahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Mn–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with six MnS6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are two shorter (2.79 Å) and four longer (2.80 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 three Mn2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Mn2+ and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing SMn3Sn2 square pyramids.