Materials Data on Mn5V4O12 by Materials Project

Abstract

V4Mn5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with three VO6 octahedra, and edges with three equivalent MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.08 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.06 Å) and two longer (2.11 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 six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two V+3.50+ and two Mn2+ atoms to form distorted corner-sharing OMn2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent V+3.50+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2V2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V+3.50+ and three Mn2+ atoms.