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Results for “B-O-V”

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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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VBO3 by Materials Project

VBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All V–O bond lengths are 2.07 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent V3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3BO6 by Materials Project

V3BO6 crystallizes in the orthorhombic Pnma 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 VO6 octahedra that share corners with eight equivalent VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with three VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5BO9 by Materials Project

V5BO9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two VO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, and edges with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent VO6 octahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the third V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.92–2.21 Å. In the fourth V3+ site, V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.92–2.18 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded to four V3+ atoms to form corner-sharing OV4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four V3+ atoms to form corner-sharing OV4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VBO4 by Materials Project

VBO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four VO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four VO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four VO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one V5+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V5+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VBO4 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 V3BO5 by Materials Project

V3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of V–O bond distances ranging from 2.07–2.23 Å. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.09 Å) and four longer (2.21 Å) V–O bond lengths. In the third V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 2.01–2.18 Å. In the fourth V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.14 Å) and two longer (2.19 Å) V–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.33+ atoms to form OV5 square pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, edges with three equivalent OV5 square pyramids, and an edgeedge with one OV4 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded to four V+2.33+ atoms to form OV4 tetrahedra that share corners with three equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, and an edgeedge with one OV5 square pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VBO4 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 V5(BO5)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↗