Materials Data on FeBiS2Br by Materials Project

Abstract

FeBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS2Br4 octahedra and edges with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.36 Å) and four longer (2.37 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form FeS2Br4 octahedra that share corners with two equivalent FeS6 octahedra and edges with two equivalent FeS2Br4 octahedra. The corner-sharing octahedral tilt angles are 37°. Both Fe–S bond lengths are 2.32 Å. All Fe–Br bond lengths are 2.46 Å. Bi3+ is bonded in a 8-coordinate geometry to five S2- and three equivalent Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.11 Å. There are one shorter (3.16 Å) and two longer (3.48 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 Fe2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Fe2+ and two equivalent Bi3+ atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Fe2+ and three equivalent Bi3+ atoms.