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AuZr3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Zr and four equivalent Au atoms. Both Zr–Zr bond lengths are 2.77 Å. All Zr–Au bond lengths are 3.10 Å. Au is bonded to twelve equivalent Zr atoms to form a mixture of edge and face-sharing AuZr12 cuboctahedra.
Au4Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to twelve Au1- atoms to form a mixture of edge and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.00 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Zr4+ atoms. In the second Au1- site, Au1- is bonded to two equivalent Zr4+ atoms to form distorted corner-sharing AuZr2 cuboctahedra. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Zr4+ atoms. In the fourth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.
Zr2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Zr2Au sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Zr–Au bond lengths are 3.01 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
Au2Zr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a distorted q6 geometry to ten equivalent Au1- atoms. There are two shorter (2.94 Å) and eight longer (2.96 Å) Zr–Au bond lengths. Au1- is bonded in a 10-coordinate geometry to five equivalent Zr2+ atoms.
Au3Zr is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr3+ is bonded to twelve Au1- atoms to form a mixture of corner, edge, and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.10 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Zr3+ atoms. In the second Au1- site, Au1- is bonded in a 4-coordinate geometry to four equivalent Zr3+ atoms.
ZrAu is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms. All Zr–Au bond lengths are 3.02 Å. Au is bonded in a distorted body-centered cubic geometry to eight equivalent Zr atoms.