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DOE OSTI · 1662598

Materials Data on ZrTaC2 by Materials Project

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Abstract

ZrTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.34 Å. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta–C bond lengths are 2.25 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Ta5+ atoms to form a mixture of corner and edge-sharing CZr3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEC-Ta-Zrcrystal structureZrTaC2

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2020-07-23. Materials Data on ZrTaC2 by Materials Project. https://doi.org/10.17188/1662598

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