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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

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↗