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DOE OSTI · 1350234

Materials Data on Ba2NCl by Materials Project

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Abstract

Ba2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.36 Å. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.

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36 MATERIALS SCIENCEBa-Cl-NBa2NClcrystal structure

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2020-07-16. Materials Data on Ba2NCl by Materials Project. https://doi.org/10.17188/1350234

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