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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2Ni3O8 by Materials Project

Ni3V2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.73–1.83 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent NiO6 octahedra. There are two shorter (2.04 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Ni2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3NiO8 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 V3NiO8 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 V3NiO6 by Materials Project

V3NiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (1.96 Å) and three longer (2.06 Å) V–O bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are three shorter (1.99 Å) and three longer (2.08 Å) V–O bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.98 Å) and three longer (2.09 Å) V–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are three shorter (2.04 Å) and three longer (2.16 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three V+3.33+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OV3Ni trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.33+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V11NiO18 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 V8Ni2O15 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 VNiO3 by Materials Project

NiVO3 is Ilmenite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of V–O bond distances ranging from 1.84–2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded to two equivalent V4+ and two equivalent Ni2+ atoms to form distorted edge-sharing OV2Ni2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5NiO23 by Materials Project

V5NiO23 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one V5NiO23 cluster. there are five inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.58 Å. In the second V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.73–2.16 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.40 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. Ni is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.87–2.16 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one O atom. The O–O bond length is 1.42 Å. In the fifth O site, O is bonded in a water-like geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to six V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the twelfth O site, O is bonded in a single-bond geometry to one V atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.39 Å) O–O bond length. In the sixteenth O site, O is bonded in a water-like geometry to one Ni and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ni atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the nineteenth O site, O is bonded in an L-shaped geometry to one Ni and one O atom. The O–O bond length is 1.31 Å. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.33 Å. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-third O site, O is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗