Materials Data on MgV4O8 by Materials Project

Abstract

MgV4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–O bond lengths are 2.18 Å. There are two 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 edges with two equivalent MgO6 octahedra and edges with six VO6 octahedra. There is two shorter (1.97 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All V–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.