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DOE OSTI2020

Materials Data on V2Cu3H6O11 by Materials Project

Cu3(OH)2V2O7(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight water molecules and one Cu3(OH)2V2O7 framework. In the Cu3(OH)2V2O7 framework, 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 six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- 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 50–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Cu5(HO3)4 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 V2Cu3H2O9 by Materials Project

Cu3(OH)2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four dihydrogen molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V5+ is bonded to four O2- 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 Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- 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 1.86–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.89 Å) and four longer (2.09 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2CuH3O7 by Materials Project

V2CuH3O7 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.35 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.41 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+, one Cu1+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Cu3H6O11 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on V2Cu3H6O11 by Materials Project

V2Cu3H6O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded to four O2- 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 52–53°. 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 to six O2- atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.17 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- 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 1.94–2.52 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded to three Cu2+ and one H1+ atom to form distorted corner-sharing OCu3H tetrahedra. 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 1-coordinate geometry to one V5+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VCu2HO5 by Materials Project

36 MATERIALS SCIENCE↗