Materials Data on Mn3V2O8 by Materials Project

Abstract

Mn3(VO4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–O bond distances ranging from 1.73–1.81 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All V–O bond lengths are 1.76 Å. In the third V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All V–O bond lengths are 1.75 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.17–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.23 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four VO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mn–O bond distances ranging from 2.11–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+ and three Mn2+ atoms to form distorted corner-sharing OMn3V tetrahedra. 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 one V5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms.