Materials Data on Li3Zr by Materials Project
Li3Zr 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 in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Zr atoms. All Li–Li bond lengths are 2.90 Å. All Li–Zr bond lengths are 2.90 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Zr atoms. All Li–Zr bond lengths are 3.35 Å. Zr is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
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