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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.

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Materials Data on V2Cu3O8 by Materials Project

Cu3V2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.81 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.95 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu2+ atom.

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Materials Data on V2Cu2O7 by Materials Project

Cu2V2O7 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom.

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Materials Data on VCu3O4 by Materials Project

Cu3VO4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with twelve CuO4 tetrahedra. All V–O bond lengths are 1.80 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight CuO4 tetrahedra. All Cu–O bond lengths are 2.04 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. All Cu–O bond lengths are 2.06 Å. O2- is bonded to one V5+ and three Cu1+ atoms to form corner-sharing OVCu3 tetrahedra.

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Materials Data on V2Cu2O7 by Materials Project

Cu2V2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with seven VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Cu2+ atom.

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Materials Data on V3CuO8 by Materials Project

V3CuO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent CuO4 tetrahedra and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.76–2.09 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent V5+ and one Cu1+ atom.

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Materials Data on V5CuO12 by Materials Project

V5CuO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the third V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–64°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.60+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.60+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.60+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms.

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Materials Data on VCuO2 by Materials Project

CuVO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu trigonal pyramids.

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Materials Data on VCuO2 by Materials Project

CuVO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu trigonal pyramids.

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Materials Data on V4(CuO4)3 by Materials Project

V4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.92 Å. Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Cu+1.33+ atom.

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Materials Data on VCuO4 by Materials Project

CuVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.72 Å) and three longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.88 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.04 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu3+ atom.

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Materials Data on V2Cu3O11 by Materials Project

V2(CuO3)3O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.91 Å) and four longer (2.05 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and two Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Cu atoms. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.

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Materials Data on V2CuO8 by Materials Project

V2CuO8 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one V2CuO8 sheet oriented in the (0, 1, 0) direction. V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.81 Å. Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.75 Å) and two longer (1.85 Å) Cu–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one V and one Cu atom. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom.

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Materials Data on V2Cu3O8 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

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Materials Data on V3CuO8 by Materials Project

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Materials Data on V2Cu2O7 by Materials Project

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Materials Data on V2(CuO3)3 by Materials Project

V2(CuO3)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one VO4 tetrahedra, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one VO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three VO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.77–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cu+2.67+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cu+2.67+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cu+2.67+ atom.

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Materials Data on V8CuO20 by Materials Project

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