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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 is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Imma 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 F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.94 Å) and one longer (2.01 Å) Nb–O bond length. There are one shorter (1.99 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is two shorter (1.86 Å) and two longer (1.97 Å) Nb–O bond length. Both Nb–F bond lengths are 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent 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 Nb5+ atoms. In the fourth O2- site, 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 linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbO2F by Materials Project

NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.84 Å) and two longer (1.93 Å) Nb–O bond length. There are two shorter (2.02 Å) and one longer (2.20 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. The Nb–F bond length is 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a linear 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 NbO2F by Materials Project

NbO2F is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Nb–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Nb–O bond distances ranging from 1.88–2.08 Å. There are one shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. In the third Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.84–2.01 Å. There are one shorter (2.16 Å) and one longer (2.25 Å) Nb–F bond lengths. There are eight 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 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 Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbO2F by Materials Project

NbO2F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to four O2- and one F1- atom to form corner-sharing NbO4F trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.09 Å. The Nb–F bond length is 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbO2F by Materials Project

NbO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm 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 octahedral tilt angles are 0°. All Nb–O bond lengths are 1.95 Å. Both Nb–F bond lengths are 2.08 Å. 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↗