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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 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↗