Materials Data on Mn2VPO7 by Materials Project

Abstract

VMn2PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.80 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent VO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent MnO6 pentagonal pyramids and a cornercorner with one VO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom.