Materials Data on Mn2V2O7 by Materials Project

Abstract

Mn2V2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 tetrahedra that share corners with four MnO6 pentagonal pyramids, a cornercorner with one VO5 tetrahedra, edges with two MnO6 pentagonal pyramids, and an edgeedge with one VO5 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent VO5 tetrahedra, edges with three equivalent MnO6 pentagonal pyramids, and edges with two equivalent VO5 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent VO5 tetrahedra, edges with three equivalent MnO6 pentagonal pyramids, and edges with two equivalent VO5 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.