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DOE OSTI · 1651459

Materials Data on LiBi(BO3)2 by Materials Project

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Abstract

LiBi(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.22 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Bi–O bond lengths are 2.17 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.

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36 MATERIALS SCIENCEB-Bi-Li-Ocrystal structureLiBi(BO3)2

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2020-05-03. Materials Data on LiBi(BO3)2 by Materials Project. https://doi.org/10.17188/1651459

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36 MATERIALS SCIENCE↗