Materials Data on MnSbS2Cl by Materials Project

Abstract

MnSbS2Cl 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 MnS4Cl2 octahedra that share corners with two equivalent MnS4Cl2 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS4Cl2 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–S bond distances ranging from 2.56–2.68 Å. Both Mn–Cl bond lengths are 2.50 Å. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four equivalent MnS4Cl2 octahedra, edges with three equivalent MnS4Cl2 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–67°. There are a spread of Sb–S bond distances ranging from 2.50–3.01 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 Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Mn2+ atoms.