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DOE OSTI · 1678418

Materials Data on BaThN2 by Materials Project

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Abstract

BaThN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- atoms to form distorted BaN6 pentagonal pyramids that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent BaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Ba–N bond lengths are 2.94 Å. Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with six equivalent BaN6 pentagonal pyramids, edges with six equivalent ThN6 octahedra, and edges with six equivalent BaN6 pentagonal pyramids. All Th–N bond lengths are 2.51 Å. N3- is bonded to three equivalent Ba2+ and three equivalent Th4+ atoms to form a mixture of corner, edge, and face-sharing NBa3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.

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36 MATERIALS SCIENCEBa-N-ThBaThN2crystal structure

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2019-01-12. Materials Data on BaThN2 by Materials Project. https://doi.org/10.17188/1678418

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