Materials Data on Mn(CrS2)2 by Materials Project

Abstract

MnCr2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.26–2.50 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent MnS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are two shorter (2.40 Å) and four longer (2.52 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Mn2+ atoms.