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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2ZnCuO7 by Materials Project

ZnCuV2O7 crystallizes in the monoclinic C2 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 VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4ZnCu3O14 by Materials Project

V4Cu3ZnO14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and corners with three CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with four CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.35 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.33 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Zn3Cu3O22 by Materials Project

V4Zn3(CuO6)3(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one V4Zn3(CuO6)3 framework. In the V4Zn3(CuO6)3 framework, there are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four ZnO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, corners with four 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 1.73–1.79 Å. There are three 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, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.18 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.15 Å. In the third 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 ZnO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.15 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.21 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Cu and two Zn atoms. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one V and two Cu atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one V, one Cu, and one Zn atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms.

36 MATERIALS SCIENCE↗