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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiVO3 by Materials Project

LiVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO3 by Materials Project

LiVO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four VO6 octahedra and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of V–O bond distances ranging from 1.81–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO3 by Materials Project

LiVO3 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of V–O bond distances ranging from 1.86–1.94 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of V–O bond distances ranging from 1.85–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗