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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VCuO3 by Materials Project

CuVO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form distorted VO6 octahedra that share corners with nine equivalent CuO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is three shorter (1.82 Å) and three longer (2.07 Å) V–O bond length. Cu1+ is bonded to six equivalent O2- atoms to form distorted CuO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent CuO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (2.04 Å) and three longer (2.28 Å) Cu–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCuO3 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 VCuO3 by Materials Project

CuVO3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Cu–O bond lengths are 2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗