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TiAu is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two TiAu sheets oriented in the (0, 0, 1) direction. Ti is bonded in a 10-coordinate geometry to four equivalent Au atoms. All Ti–Au bond lengths are 2.74 Å. Au is bonded in a 10-coordinate geometry to four equivalent Ti atoms.
TiAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ti–Au bond lengths are 2.84 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
TiAu is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Au atoms. There are a spread of Ti–Au bond distances ranging from 2.84–2.92 Å. Au is bonded in a 8-coordinate geometry to eight equivalent Ti atoms.
TiAu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to six equivalent Au atoms. All Ti–Au bond lengths are 2.86 Å. Au is bonded in a 12-coordinate geometry to six equivalent Ti atoms.