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DOE OSTI · 1684220

Materials Data on PuTaC2 by Materials Project

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Abstract

PuTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Pu–C bond lengths are 2.44 Å. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent PuC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ta–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Pu3+ and three equivalent Ta5+ atoms to form a mixture of corner and edge-sharing CPu3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Pu-Tacrystal structurePuTaC2

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2020-05-02. Materials Data on PuTaC2 by Materials Project. https://doi.org/10.17188/1684220

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