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DOE OSTI · 1188000

Materials Data on Li3Pd by Materials Project

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Abstract

Li3Pd 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 8-coordinate geometry to eight equivalent Li and six equivalent Pd atoms. All Li–Li bond lengths are 2.68 Å. All Li–Pd bond lengths are 3.09 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Pd atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Pd4 tetrahedra. All Li–Pd bond lengths are 2.68 Å. Pd is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

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36 MATERIALS SCIENCEcrystal structureLi-PdLi3Pd

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2020-07-16. Materials Data on Li3Pd by Materials Project. https://doi.org/10.17188/1188000

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