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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 Mn2V2O7 by Materials Project

Mn2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.38 Å. Mn2+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2VO4 by Materials Project

VMn2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.93 Å) and three longer (1.96 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are one shorter (2.02 Å) and three longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V4+ and three Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V4+ and three equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V4+ and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV2O6 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 Mn3VO8 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 Mn4V4O13 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 Mn3VO8 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 MnV2O4 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 Mn5VO12 by Materials Project

VMn2O6(MnO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MnO2 sheet oriented in the (0, 0, 1) direction and one VMn2O6 sheet oriented in the (0, 0, 1) direction. In the MnO2 sheet, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the VMn2O6 sheet, V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six equivalent MnO6 octahedra. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V4+ and two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV4O12 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 Mn2V2O7 by Materials Project

Mn2V2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 tetrahedra that share corners with four MnO6 pentagonal pyramids, a cornercorner with one VO5 tetrahedra, edges with two MnO6 pentagonal pyramids, and an edgeedge with one VO5 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent VO5 tetrahedra, edges with three equivalent MnO6 pentagonal pyramids, and edges with two equivalent VO5 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent VO5 tetrahedra, edges with three equivalent MnO6 pentagonal pyramids, and edges with two equivalent VO5 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV2O4 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 MnVO4 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 MnVO4 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 Mn5VO8 by Materials Project

VMn5O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.74–1.81 Å. There are five inequivalent Mn+2.20+ sites. In the first Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mn–O bond distances ranging from 2.18–2.27 Å. In the second Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.24–2.27 Å. In the third Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Mn–O bond distances ranging from 2.16–2.28 Å. In the fourth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (1.93 Å) and four longer (2.22 Å) Mn–O bond lengths. In the fifth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.97 Å) and two longer (2.36 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mn+2.20+ atoms to form OMn6 octahedra that share a cornercorner with one OMn6 octahedra, corners with two equivalent OMn5 square pyramids, an edgeedge with one OMn6 octahedra, and edges with eight OMn5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mn+2.20+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn6 octahedra, corners with three OMn5 square pyramids, edges with two equivalent OMn6 octahedra, and edges with five OMn5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn+2.20+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Mn+2.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn+2.20+ atoms. In the sixth O2- site, O2- is bonded to five Mn+2.20+ atoms to form OMn5 square pyramids that share corners with five OMn5 square pyramids, edges with three equivalent OMn6 octahedra, and edges with four OMn5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2V2O7 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 MnVO4 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 Mn3V2O8 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 Mn5V4O12 by Materials Project

V4Mn5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with three VO6 octahedra, and edges with three equivalent MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.08 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.06 Å) and two longer (2.11 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two V+3.50+ and two Mn2+ atoms to form distorted corner-sharing OMn2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent V+3.50+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2V2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V+3.50+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗