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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiV2O5 by Materials Project

LiV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.49 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2O5 by Materials Project

LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.34 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+4.50+ atoms to form distorted OLiV3 tetrahedra that share corners with two equivalent OLiV3 tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, edges with two equivalent OLiV3 tetrahedra, and edges with two equivalent OLi2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two V+4.50+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and edges with two equivalent OLiV3 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2O5 by Materials Project

LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent VO5 trigonal bipyramids, and edges with four equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.13–2.45 Å. V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2O5 by Materials Project

LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.38 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is one shorter (1.71 Å) and three longer (1.75 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and two equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2O5 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↗