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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbOF3 by Materials Project

NbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOF3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.92 Å) and one longer (1.97 Å) Nb–O bond length. There are two shorter (1.88 Å) and two longer (2.14 Å) Nb–F bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbOF3 by Materials Project

NbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.82 Å) and one longer (2.05 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.90–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbOF3 by Materials Project

NbOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two NbOF3 sheets oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–O bond lengths are 1.94 Å. There is two shorter (1.92 Å) and two longer (2.06 Å) Nb–F bond length. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbOF3 by Materials Project

NbOF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is one shorter (1.83 Å) and one longer (2.06 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.89–2.29 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbOF3 by Materials Project

NbOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. The Nb–O bond length is 1.72 Å. There are a spread of Nb–F bond distances ranging from 1.89–2.39 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbOF3 by Materials Project

NbOF3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to one O2- and six equivalent F1- atoms. The Nb–O bond length is 1.72 Å. There are three shorter (2.00 Å) and three longer (2.38 Å) Nb–F bond lengths. O2- is bonded in a single-bond geometry to one Nb5+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗