Materials Data on MgVF4 by Materials Project

Abstract

MgVF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form distorted MgF6 octahedra that share corners with four equivalent VF6 octahedra and edges with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–F bond distances ranging from 1.91–2.18 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with eight equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of V–F bond distances ranging from 2.05–2.28 Å. In the second V2+ site, V2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.05–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Mg2+ and two V2+ atoms to form a mixture of distorted corner and edge-sharing FMg2V2 tetrahedra. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Mg2+ and one V2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one V2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two V2+ atoms.