Materials Data on BaAu5 by Materials Project
BaAu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen Au+0.40- atoms. There are six shorter (3.43 Å) and twelve longer (3.74 Å) Ba–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and six equivalent Au+0.40- atoms. All Au–Au bond lengths are 2.85 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ba2+ and eight Au+0.40- atoms to form a mixture of edge, face, and corner-sharing AuBa4Au8 cuboctahedra. All Au–Au bond lengths are 2.97 Å.
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