Materials Data on NbV3F6 by Materials Project

Abstract

NbV2F4VF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one difluorovanadium molecule and one NbV2F4 sheet oriented in the (0, 0, 1) direction. In the NbV2F4 sheet, Nb is bonded in a distorted rectangular see-saw-like geometry to four F atoms. All Nb–F bond lengths are 2.15 Å. There are two inequivalent V sites. In the first V site, V is bonded in a linear geometry to two equivalent F atoms. Both V–F bond lengths are 1.96 Å. In the second V site, V is bonded in a linear geometry to two equivalent F atoms. Both V–F bond lengths are 1.96 Å. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Nb and one V atom. In the second F site, F is bonded in a water-like geometry to one Nb and one V atom.