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DOE OSTI · 1733433

Materials Data on UNiSe3 by Materials Project

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Abstract

UNiSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.05 Å. Ni2+ is bonded to six Se2- atoms to form corner-sharing NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ni–Se bond distances ranging from 2.42–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent U4+ and two equivalent Ni2+ atoms to form distorted corner-sharing SeU2Ni2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Ni2+ atoms.

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36 MATERIALS SCIENCEcrystal structureNi-Se-UUNiSe3

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2020-05-02. Materials Data on UNiSe3 by Materials Project. https://doi.org/10.17188/1733433

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