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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
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DOE OSTI2020

Materials Data on VFeO4 by Materials Project

FeVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.81 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.00 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4FeO12 by Materials Project

V4FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Fe atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3FeO8 by Materials Project

FeV3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.71–2.16 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of V–O bond distances ranging from 1.76–2.13 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded to two V+4.33+ and two equivalent Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two equivalent OV2Fe2 tetrahedra and edges with two equivalent OV3Fe tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V+4.33+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded to three V+4.33+ and one Fe3+ atom to form distorted OV3Fe tetrahedra that share corners with two equivalent OV3Fe tetrahedra and edges with two equivalent OV2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+4.33+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3FeO8 by Materials Project

FeV3O8 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. All V–O bond lengths are 1.74 Å. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and corners with two equivalent FeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the third V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) V–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four VO4 tetrahedra. All Fe–O bond lengths are 1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.33+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5FeO12 by Materials Project

V5FeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of V–O bond distances ranging from 1.68–1.78 Å. In the third V+4.40+ site, V+4.40+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.40+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.40+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2FeO6 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 V(FeO2)2 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 V16FeO41 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 V2FeO4 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 V5Fe3O16 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 V4Fe2O13 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 VFeO4 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 V3(FeO4)2 by Materials Project

V3(FeO4)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is three shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (1.97 Å) and three longer (2.17 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V+3.33+ and two Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two equivalent OV2Fe2 tetrahedra, a cornercorner with one OV3Fe trigonal pyramid, edges with two equivalent OV2Fe2 tetrahedra, and an edgeedge with one OV3Fe trigonal pyramid. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+3.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.33+ atoms. In the fourth O2- site, O2- is bonded to three equivalent V+3.33+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OV3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3FeO8 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 V4Fe2O13 by Materials Project

Fe2V4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–45°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one V5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one V5+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2FeO6 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 V3(FeO6)2 by Materials Project

V3(FeO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the third V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the second O site, O is bonded in a trigonal planar geometry to one V and two Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two Fe atoms. In the sixth O site, O is bonded in a linear geometry to one V and one Fe atom. In the seventh O site, O is bonded in a linear geometry to one V and one Fe atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one V and one Fe atom. In the twelfth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2FeO4 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↗