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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbVF6 by Materials Project

VNbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Nb–F bond lengths are 2.02 Å. V4+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 25°. All V–F bond lengths are 2.09 Å. F1- is bonded in a bent 150 degrees geometry to one Nb2+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Nb3VF6 by Materials Project

Nb3VF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a linear geometry to two equivalent F atoms. Both Nb–F bond lengths are 1.99 Å. In the second Nb site, Nb is bonded in a linear geometry to two equivalent F atoms. Both Nb–F bond lengths are 2.04 Å. In the third Nb site, Nb is bonded in a linear geometry to two equivalent F atoms. Both Nb–F bond lengths are 2.03 Å. V is bonded in an octahedral geometry to six F atoms. There are a spread of V–F bond distances ranging from 2.07–2.09 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Nb and one V atom. In the second F site, F is bonded in a distorted linear geometry to one Nb and one V atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on NbV3F6 by Materials Project

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.

36 MATERIALS SCIENCE↗