Materials Data on Ba2Si3Au by Materials Project

Abstract

Ba2AuSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to three equivalent Au and nine Si atoms to form a mixture of edge and face-sharing BaSi9Au3 cuboctahedra. All Ba–Au bond lengths are 3.52 Å. There are three shorter (3.52 Å) and six longer (3.56 Å) Ba–Si bond lengths. Au is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Si atoms. All Au–Si bond lengths are 2.50 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.50 Å. In the second Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Au atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms.