Materials Data on VZnF4 by Materials Project

Abstract

VZnF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 four equivalent VF6 octahedra and corners with six equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.08–2.20 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with four equivalent ZnF5 square pyramids, and edges with two equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded to five F1- atoms to form ZnF5 square pyramids that share corners with five VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one ZnF5 square pyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zn–F bond distances ranging from 1.91–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one V2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one V2+ and two equivalent Zn2+ atoms.