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DOE OSTI2020

Materials Data on VH6(OF)3 by Materials Project

VH6(OF)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V3+ is bonded in an octahedral geometry to three equivalent O2- and three equivalent F1- atoms. All V–O bond lengths are 2.04 Å. All V–F bond lengths are 1.97 Å. H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two equivalent H1+ atoms. F1- is bonded in a trigonal planar geometry to one V3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH6(OF)3 by Materials Project

VOF3(H2)3O2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules, one hydrogen peroxide molecule, and one VOF3 cluster. In the VOF3 cluster, V3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The V–O bond length is 1.60 Å. All V–F bond lengths are 1.76 Å. O2- is bonded in a single-bond geometry to one V3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH6(OF)3 by Materials Project

V(OF)3(H2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules and one V(OF)3 cluster. In the V(OF)3 cluster, V3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.80 Å) and two longer (1.86 Å) V–O bond length. There is one shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one F1- atom. The O–F bond length is 1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.

36 MATERIALS SCIENCE↗