Materials Data on MnVO2F5 by Materials Project

Abstract

VMnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is four shorter (1.86 Å) and two longer (1.96 Å) V–F bond length. Mn4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Mn–O bond lengths are 1.67 Å. All Mn–F bond lengths are 2.15 Å. O2- is bonded in a single-bond geometry to one Mn4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.