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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 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 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 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↗