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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbO2F by Materials Project

NbO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There is two shorter (1.95 Å) and two longer (1.96 Å) Nb–O bond length. Both Nb–F bond lengths are 2.09 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbO2F by Materials Project

NbO2F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is two shorter (1.96 Å) and two longer (1.99 Å) Nb–O bond length. Both Nb–F bond lengths are 2.03 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There is two shorter (1.96 Å) and two longer (2.00 Å) Nb–O bond length. Both Nb–F bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbO2F by Materials Project

NbO2F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Nb–O bond distances ranging from 1.88–1.99 Å. There are one shorter (2.11 Å) and one longer (2.20 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbOF2 by Materials Project

NbOF2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two NbOF2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–O bond lengths are 1.94 Å. All Nb–F bond lengths are 2.13 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. F1- is bonded in a water-like geometry to two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3O7F by Materials Project

Nb3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NbO6F pentagonal bipyramids, and edges with two equivalent NbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (2.03 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- and one F1- atom to form NbO6F pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NbO6F pentagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent NbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are two shorter (1.96 Å) and four longer (2.10 Å) Nb–O bond lengths. The Nb–F bond length is 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2O3F2 by Materials Project

Nb2O3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.16 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Nb–F bond lengths. In the second Nb4+ site, Nb4+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.12 Å. There are one shorter (2.12 Å) and one longer (2.16 Å) Nb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb4+ atoms.

36 MATERIALS SCIENCE↗
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 Nb2OF8 by Materials Project

Nb2OF8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Nb2OF8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Nb–O bond length is 2.12 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and face-sharing NbOF5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.88–2.22 Å. O2- is bonded in a distorted linear geometry to two Nb5+ atoms. There are nine 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 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 L-shaped geometry to two equivalent Nb5+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5O12F by Materials Project

Nb5O12F crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three NbO7 pentagonal bipyramids, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the second Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.95–2.32 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- and one F1- atom to form NbO6F pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NbO6F pentagonal bipyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Nb–O bond distances ranging from 1.95–2.26 Å. The Nb–F bond length is 2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3O7F by Materials Project

Nb3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Nb–O bond distances ranging from 1.93–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and two longer (1.96 Å) Nb–O bond length. Both Nb–F bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. 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 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 Nb2O2F3 by Materials Project

Nb2O2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. There are a spread of Nb–F bond distances ranging from 2.10–2.15 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. There are a spread of Nb–F bond distances ranging from 2.11–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+3.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗