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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbFeO4 by Materials Project

FeNbO4 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.26 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four NbO6 octahedra, corners with four FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeO4 by Materials Project

FeNbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 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 two equivalent NbO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Nb–O bond distances ranging from 1.98–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with six NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2FeO6 by Materials Project

FeNb2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with two equivalent FeO6 pentagonal pyramids, corners with four NbO5 trigonal bipyramids, and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four NbO5 trigonal bipyramids, edges with two equivalent FeO6 pentagonal pyramids, and edges with two NbO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four NbO5 trigonal bipyramids, edges with two equivalent FeO6 pentagonal pyramids, and edges with two NbO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeO3 by Materials Project

FeNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one iron molecule and one NbO3 framework. In the NbO3 framework, Nb3+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. O2- is bonded in a linear geometry to two equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Fe4O9 by Materials Project

Fe4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.93 Å) and three longer (2.17 Å) Nb–O bond lengths. There are two inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent NbO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.13 Å) and three longer (2.22 Å) Fe–O bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six FeO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are three shorter (2.09 Å) and three longer (2.31 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb+3.50+ and three Fe+2.75+ atoms. In the second O2- site, O2- is bonded to two equivalent Nb+3.50+ and two equivalent Fe+2.75+ atoms to form a mixture of distorted edge and corner-sharing ONb2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2FeO6 by Materials Project

FeNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of Fe–O bond distances ranging from 2.07–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2FeO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeO4 by Materials Project

FeNbO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.22 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Nb5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFeO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗