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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 YVO4 by Materials Project

YVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.45 Å) Y–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2V2O7 by Materials Project

Y2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. V4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.14 Å) and two longer (2.20 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent V4+ atoms to form a mixture of corner and edge-sharing OY2V2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent V4+ atoms to form a mixture of corner and edge-sharing OV4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2V2O7 by Materials Project

Y2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent VO6 octahedra. There are two shorter (2.20 Å) and six longer (2.48 Å) Y–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All V–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YVO3 by Materials Project

YVO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) Y–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (2.00 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YVO3 by Materials Project

YVO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent VO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.29 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. All V–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent V3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one V3+ atom to form a mixture of distorted corner and edge-sharing OY3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YV2O4 by Materials Project

YV2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.14 Å) and one longer (2.20 Å) Y–O bond lengths. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three V+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYV3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent V+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YVO3 by Materials Project

YVO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.47 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent VO5 trigonal bipyramids, edges with six equivalent YO7 pentagonal bipyramids, and edges with three equivalent VO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three YO7 pentagonal bipyramids, corners with six equivalent VO5 trigonal bipyramids, and edges with three YO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent V3+ atoms to form distorted OYV3 trigonal pyramids that share corners with six equivalent OY3V tetrahedra, corners with six OYV3 trigonal pyramids, and edges with three equivalent OY3V tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent V3+ atoms to form OYV3 trigonal pyramids that share corners with six equivalent OY3V tetrahedra, corners with six equivalent OYV3 trigonal pyramids, and edges with three equivalent OY3V tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one V3+ atom to form distorted OY3V tetrahedra that share corners with ten OY3V tetrahedra, corners with four equivalent OYV3 trigonal pyramids, edges with three equivalent OY3V tetrahedra, and an edgeedge with one OYV3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one V3+ atom to form OY3V tetrahedra that share corners with ten OY3V tetrahedra, corners with two equivalent OYV3 trigonal pyramids, edges with three equivalent OY3V tetrahedra, and edges with two equivalent OYV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YV2O4 by Materials Project

YV2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Y–O bond lengths. V+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) V–O bond lengths. O2- is bonded to two equivalent Y3+ and two equivalent V+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2V2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2V2O7 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 YVO2 by Materials Project

YVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded to six equivalent O atoms to form edge-sharing YO6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Y–O bond lengths. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.20 Å. O is bonded to three equivalent Y and two equivalent V atoms to form a mixture of distorted edge and corner-sharing OY3V2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2VO5 by Materials Project

Y2VO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.67 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one V4+ atom. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Y3+ and one V4+ atom.

36 MATERIALS SCIENCE↗