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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 Li4VAs2O9 by Materials Project

Li4VO(AsO4)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.66 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra. There is one shorter (1.63 Å) and four longer (2.02 Å) V–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one V4+, and one As5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVAsO5 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 Li3VAs2O9 by Materials Project

Li3VAs2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.67 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four AsO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.30 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four AsO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.61–1.96 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As5+ atom.

36 MATERIALS SCIENCE↗