Materials Data on Mn5VO12 by Materials Project

Abstract

VMn2O6(MnO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MnO2 sheet oriented in the (0, 0, 1) direction and one VMn2O6 sheet oriented in the (0, 0, 1) direction. In the MnO2 sheet, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the VMn2O6 sheet, V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six equivalent MnO6 octahedra. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V4+ and two equivalent Mn4+ atoms.