Materials Data on MnV2P2(H4O7)2 by Materials Project

Abstract

V2MnP2(H4O7)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.65 Å) and four longer (2.02 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO5 trigonal bipyramids. There are two shorter (2.13 Å) and four longer (2.18 Å) Mn–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V4+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom.