Materials Data on KZrVF7 by Materials Project

Abstract

KZrVF7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.16 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with four equivalent VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Zr–F bond distances ranging from 2.03–2.16 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent ZrF7 pentagonal bipyramids and an edgeedge with one ZrF7 pentagonal bipyramid. There are four shorter (2.12 Å) and two longer (2.13 Å) V–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one V2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one V2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zr4+, and one V2+ atom.