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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiVO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one V3+ and four O2- atoms. The Li–V bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one V3+ and four O2- atoms. The Li–V bond length is 2.21 Å. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.96–2.25 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.96–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of one LiVO2 ribbon oriented in the (0, 0, 1) direction. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.79 Å. V3+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.74 Å. O2- is bonded in a linear geometry to one Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.18 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of Li–O bond distances ranging from 2.13–2.28 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent V3+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form edge-sharing OLi3V3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.13 Å) and four longer (2.17 Å) Li–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.04 Å) and four longer (2.06 Å) V–O bond lengths. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 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 LiVO2 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 Li3VFe3O8 by Materials Project

LiVO2(LiFeO2)2FeO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one iron dihydroxide molecule; two LiFeO2 ribbons oriented in the (0, 1, 1) direction; and one LiVO2 ribbon oriented in the (0, 1, 1) direction. In each LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.61 Å. Fe+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.44 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe+2.67+ atom. In the LiVO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.60 Å. V5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.41 Å. O2- is bonded in a linear geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiV3O8 by Materials Project

LiTiO2(LiVO2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiTiO2 ribbon oriented in the (0, 1, 1) direction and three LiVO2 ribbons oriented in the (0, 1, 1) direction. In the LiTiO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) Li–O bond length. Ti4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In each LiVO2 ribbon, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) Li–O bond length. V+2.67+ is bonded in a linear geometry to two O2- atoms. Both V–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3NiO8 by Materials Project

(LiVO2)3LiNiO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiNiO2 ribbon oriented in the (0, 1, 1) direction and three LiVO2 ribbons oriented in the (0, 1, 1) direction. In the LiNiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.54 Å. Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.48 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Ni2+ atom. In each LiVO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.57 Å. V+3.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both V–O bond lengths are 1.43 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one V+3.33+ atom.

36 MATERIALS SCIENCE↗