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DOE OSTI · 1202041

Materials Data on Ba2PCl by Materials Project

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Abstract

Ba2PCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to three equivalent P3- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing BaP3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–P bond lengths are 3.19 Å. All Ba–Cl bond lengths are 3.45 Å. P3- is bonded to six equivalent Ba2+ atoms to form PBa6 octahedra that share corners with six equivalent ClBa6 octahedra, edges with six equivalent PBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 6°. Cl1- is bonded to six equivalent Ba2+ atoms to form ClBa6 octahedra that share corners with six equivalent PBa6 octahedra, edges with six equivalent PBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 6°.

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36 MATERIALS SCIENCEBa-Cl-PBa2PClcrystal structure

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2020-07-16. Materials Data on Ba2PCl by Materials Project. https://doi.org/10.17188/1202041

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