Materials Data on MnBiS2Br by Materials Project

Abstract

MnBiS2Br crystallizes in the monoclinic C2/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 two equivalent MnS2Br4 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.53 Å) and four longer (2.67 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form MnS2Br4 octahedra that share corners with two equivalent MnS6 octahedra and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–S bond lengths are 2.57 Å. All Mn–Br bond lengths are 2.70 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- and three equivalent Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.04 Å. There are two shorter (3.60 Å) and one longer (3.64 Å) Bi–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms.