Materials Data on MnBiS2Cl by Materials Project

Abstract

MnBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing MnS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.54 Å) and two longer (2.66 Å) Mn–S bond lengths. Both Mn–Cl bond lengths are 2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.03 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms.