Materials Data on VO2F3 by Materials Project

Abstract

VO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two VO2F3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to four O and two equivalent F atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles are 19°. All V–O bond lengths are 1.82 Å. Both V–F bond lengths are 2.03 Å. In the second V site, V is bonded to six F atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is four shorter (1.79 Å) and two longer (1.90 Å) V–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two V atoms. In the second F site, F is bonded in a single-bond geometry to one V atom. In the third F site, F is bonded in a single-bond geometry to one V atom.