Materials Data on NaAu3 by Materials Project

NaAu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve Au+0.33- atoms to form a mixture of corner, edge, and face-sharing NaAu12 cuboctahedra. There are four shorter (2.90 Å) and eight longer (3.01 Å) Na–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 Na1+ atoms to form a mixture of distorted corner and edge-sharing AuNa4 cuboctahedra. In the second Au+0.33- site, Au+0.33- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.