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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.
Atomistic modeling of the site substitution behavior of several alloying additions, namely. Na, Mg, Al, Si. Sc, V, Cr, Mn. Fe, Co, Ni, Cu, Zn, Y, Zr. Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, and Pt in B2 TiAu is reported. The 30 elements can be grouped according to their absolute preference for a specific site, regardless of concentration, or preference for available sites in the deficient sublattice. Results of large scale simulations are also presented, distinguishing between additions that remain in solution from those that precipitate a second phase.