Materials Data on Mn(SbS2)2 by Materials Project

Abstract

MnSb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Mn–S bond distances ranging from 2.51–2.70 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sb–S bond distances ranging from 2.52–2.93 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mn2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SMn2Sb3 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms.