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DOE OSTI · 1734244

Materials Data on Li2IBr by Materials Project

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Abstract

Li2IBr is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent I1- and one Br1- atom to form corner-sharing LiI3Br tetrahedra. All Li–I bond lengths are 2.74 Å. The Li–Br bond length is 2.54 Å. In the second Li1+ site, Li1+ is bonded to one I1- and three equivalent Br1- atoms to form corner-sharing LiIBr3 tetrahedra. The Li–I bond length is 2.81 Å. All Li–Br bond lengths are 2.64 Å. I1- is bonded to four Li1+ atoms to form ILi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra. Br1- is bonded to four Li1+ atoms to form BrLi4 tetrahedra that share corners with six equivalent ILi4 tetrahedra and corners with six equivalent BrLi4 tetrahedra.

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36 MATERIALS SCIENCEBr-I-Licrystal structureLi2IBr

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2020-05-03. Materials Data on Li2IBr by Materials Project. https://doi.org/10.17188/1734244

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