Materials Data on KVOF3 by Materials Project

Abstract

KVOF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.88 Å. There are a spread of K–F bond distances ranging from 2.71–3.25 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.72–2.98 Å. V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.91–2.21 Å. O2- is bonded in a distorted single-bond geometry to two K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent V4+ atoms.