Materials Data on KVF4 by Materials Project

Abstract

KVF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.90 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.18 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FK3V tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FK3V tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms.