Materials Data on Mn3CrO8 by Materials Project

Abstract

CrMn3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.92 Å) and three longer (1.99 Å) Cr–O bond length. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr5+ and two equivalent Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+ and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.67+ atoms.