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DOE OSTI · 1199097

Materials Data on Ca2NCl by Materials Project

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Abstract

Ca2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.45 Å. All Ca–Cl bond lengths are 2.97 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent ClCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°.

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36 MATERIALS SCIENCECa-Cl-NCa2NClcrystal structure

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2020-07-15. Materials Data on Ca2NCl by Materials Project. https://doi.org/10.17188/1199097

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