Materials Data on MnV2O7 by Materials Project

Abstract

V2MnO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–60°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn4+ atom.