Materials Data on Mn5V2(HO3)4 by Materials Project

Abstract

V2Mn5(HO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of V–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent VO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.15 Å) and two longer (2.27 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 equivalent 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 distorted single-bond geometry to three Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Mn2+ atoms.