Materials Data on Mn2CrSe3 by Materials Project

Abstract

CrMn2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with four equivalent MnSe6 octahedra, edges with two equivalent CrSe6 octahedra, and edges with ten equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.64 Å) and two longer (2.71 Å) Cr–Se bond lengths. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with four equivalent MnSe6 octahedra, edges with five equivalent CrSe6 octahedra, and edges with seven equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.68 Å) and four longer (2.71 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cr2+ and four equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SeMn4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to two equivalent Cr2+ and four equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SeMn4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.