Materials Data on K2VOF4 by Materials Project

Abstract

K2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.86 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.74–3.10 Å. V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a distorted single-bond geometry to four 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 four K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one V4+ atom.