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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V5O12 by Materials Project

V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the second V+4.80+ site, V+4.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.32 Å. In the third V+4.80+ site, V+4.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.26 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There are a spread of V–O bond distances ranging from 1.68–2.10 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of V–O bond distances ranging from 1.76–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5O12 by Materials Project

V5O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent V+4.80+ sites. In the first V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.09 Å. In the second V+4.80+ site, V+4.80+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the third V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the fourth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the fifth V+4.80+ site, V+4.80+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.80+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5O12 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 V5O12 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↗