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DOE OSTI · 1752144

Materials Data on Li3Nb by Materials Project

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Abstract

Li3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Nb atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Nb4 tetrahedra. All Li–Li bond lengths are 2.75 Å. All Li–Nb bond lengths are 2.75 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Nb atoms. All Li–Nb bond lengths are 3.18 Å. Nb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

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36 MATERIALS SCIENCEcrystal structureLi-NbLi3Nb

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2020-05-04. Materials Data on Li3Nb by Materials Project. https://doi.org/10.17188/1752144

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