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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.07 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six VO6 octahedra. There are two shorter (2.03 Å) and four longer (2.07 Å) V–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.92–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three V3+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three equivalent V3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OV3Zn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.03–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent ZnO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent VO6 octahedra, edges with six VO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are two shorter (2.10 Å) and four longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve VO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are two shorter (2.10 Å) and four longer (2.30 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form OV3Zn trigonal pyramids that share corners with four equivalent OV3Zn2 trigonal bipyramids, corners with three equivalent OV3Zn trigonal pyramids, and edges with four equivalent OV3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to three V3+ and two Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with five equivalent OV3Zn2 trigonal bipyramids, corners with two equivalent OV3Zn trigonal pyramids, edges with four equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2ZnO4 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↗