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DOE OSTI · 1742402

Materials Data on ThTaN3 by Materials Project

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Abstract

ThTaN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.62 Å. Ta5+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.07 Å) and four longer (2.16 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.

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36 MATERIALS SCIENCEcrystal structureN-Ta-ThThTaN3

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2020-05-02. Materials Data on ThTaN3 by Materials Project. https://doi.org/10.17188/1742402

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