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LiAu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent Au+0.33- atoms to form a mixture of face and corner-sharing LiAu12 cuboctahedra. All Li–Au bond lengths are 2.88 Å. Au+0.33- is bonded in a distorted square co-planar geometry to four equivalent Li1+ atoms.
LiAu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve Au+0.33- atoms to form a mixture of corner, edge, and face-sharing LiAu12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.91 Å) Li–Au bond lengths. There are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to four equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing AuLi4 cuboctahedra. In the second Au+0.33- site, Au+0.33- is bonded in a square co-planar geometry to four equivalent Li1+ atoms.
LiAu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent Au+0.33- atoms to form a mixture of face and corner-sharing LiAu12 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.93 Å) Li–Au bond lengths. Au+0.33- is bonded in a distorted see-saw-like geometry to four equivalent Li1+ atoms.