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DOE OSTI · 1704427

Materials Data on Ni3Te4 by Materials Project

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Abstract

Ni3Te4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–Te bond distances ranging from 2.65–2.69 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–Te bond distances ranging from 2.58–2.68 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ni+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ni+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureNi-TeNi3Te4

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2020-05-03. Materials Data on Ni3Te4 by Materials Project. https://doi.org/10.17188/1704427

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