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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V(HO)2 by Materials Project

V(OH)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. V2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.22 Å) and two longer (2.23 Å) V–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent V2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VHO2 by Materials Project

VHO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.96–2.14 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent V3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VHO2 by Materials Project

VHO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.95–2.14 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three V3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three V3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(HO4)2 by Materials Project

H2V3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.25 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VHO3 by Materials Project

V4HO10H3O2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two water water molecules and one V4HO10 sheet oriented in the (0, 0, 1) direction. In the V4HO10 sheet, there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.44 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.48 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.07 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.48 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2H2O5 by Materials Project

V2H2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms. In the second O2- site, O2- is bonded to three equivalent V4+ and one H1+ atom to form a mixture of distorted corner and edge-sharing OV3H tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3H5O8 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 VH3O4 by Materials Project

VO4H3 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional and consists of eight water molecules and one V(OH)3 framework. In the V(OH)3 framework, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one H1+ atom. The O–H bond length is 0.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(HO2)4 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 V2H3O5 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(H3O5)2 by Materials Project

V3(H3O5)2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of one V3(H3O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.63 Å) and four longer (2.00 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H4O13 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 V6H4O13 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 V2HO4 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↗