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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3V5O12 by Materials Project

Li3V5O12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.36 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 2.04–2.57 Å. In the third 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 2.02–2.71 Å. There are three inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the second V+4.20+ site, V+4.20+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–68°. There are a spread of V–O bond distances ranging from 1.76–1.87 Å. In the third V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two V+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one V+4.20+ atom. In the third O2- site, O2- is bonded to two Li1+ and two V+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V5O12 by Materials Project

Li3V5O12 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with three VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with five VO6 octahedra, edges with two equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven VO6 octahedra, an edgeedge with one VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. There are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, an edgeedge with one VO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of V–O bond distances ranging from 1.74–2.15 Å. In the second V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of V–O bond distances ranging from 1.78–2.11 Å. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.29 Å. In the fourth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with eight VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the fifth V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V+4.20+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.20+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three V+4.20+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+4.20+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three V+4.20+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+4.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V5O12 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 Li3V5O12 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 Li3V5O12 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↗