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DOE OSTI · 1712109

Materials Data on Cu2IBr by Materials Project

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Abstract

Cu2IBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form a mixture of corner and edge-sharing CuI3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–I bond lengths are 2.79 Å. All Cu–Br bond lengths are 2.77 Å. I1- is bonded to six equivalent Cu1+ atoms to form ICu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with six equivalent ICu6 octahedra, and edges with six equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 1°. Br1- is bonded to six equivalent Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with six equivalent ICu6 octahedra, and edges with six equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 1°.

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36 MATERIALS SCIENCEBr-Cu-Icrystal structureCu2IBr

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2020-05-03. Materials Data on Cu2IBr by Materials Project. https://doi.org/10.17188/1712109

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