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DOE OSTI · 1710765

Materials Data on HfN2 by Materials Project

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Abstract

HfN2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N2- atoms to form HfN6 octahedra that share corners with twelve equivalent HfN6 octahedra and corners with six equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Hf–N bond lengths are 2.21 Å. N2- is bonded to three equivalent Hf4+ and one N2- atom to form NHf3N tetrahedra that share corners with three equivalent HfN6 octahedra and corners with fifteen equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.51 Å.

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36 MATERIALS SCIENCEcrystal structureHf-NHfN2

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2020-05-03. Materials Data on HfN2 by Materials Project. https://doi.org/10.17188/1710765

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