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DOE OSTI · 1199919

Materials Data on Ca2HN by Materials Project

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Abstract

Ca2NH is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent H1- atoms to form a mixture of edge and corner-sharing CaH3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.41 Å. All Ca–H bond lengths are 2.66 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent HCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 8°. H1- is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 8°.

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36 MATERIALS SCIENCECa-H-NCa2HNcrystal structure

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2020-07-15. Materials Data on Ca2HN by Materials Project. https://doi.org/10.17188/1199919

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