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DOE OSTI2020

Materials Data on Sr2NiTeO6 by Materials Project

Sr2NiTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Ni–O bond lengths are 2.10 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NiTeO6 by Materials Project

Sr2NiTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–2.84 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Te–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NiTeO6 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↗