Materials Data on K2VO2F3 by Materials Project

Abstract

K2VO2F3 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 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–2.90 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (2.79 Å) and two longer (3.05 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–2.95 Å. V5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–O bond lengths are 1.67 Å. There are a spread of V–F bond distances ranging from 1.89–2.24 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two equivalent V5+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom.