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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni3TeO6 by Materials Project

Ni3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are three shorter (2.05 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are three shorter (2.03 Å) and three longer (2.21 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.06 Å) and three longer (2.16 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ni+2.67+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONi3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(TeO4)2 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 Ni5(TeO6)2 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 NiTeO3 by Materials Project

NiTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni2+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with eight equivalent TeO6 octahedra and corners with two equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and corners with eight equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Te–O bond distances ranging from 2.16–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two equivalent Te4+ atoms to form distorted corner-sharing ONi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTeO4 by Materials Project

NiTeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗