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DOE OSTI2020

Materials Data on Li3Au by Materials Project

Li3Au 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 Au atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Au4 tetrahedra. All Li–Li bond lengths are 2.73 Å. All Li–Au bond lengths are 2.73 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to eight equivalent Li and six equivalent Au atoms. All Li–Au bond lengths are 3.15 Å. Au is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Au by Materials Project

Li3Au is alpha bismuth trifluoride structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Li–Au bond lengths are 2.78 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Au atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Li–Au bond lengths. Au is bonded to twelve Li atoms to form a mixture of corner, edge, and face-sharing AuLi12 cuboctahedra.

36 MATERIALS SCIENCE↗