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CaLaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaLaAu2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.79 Å. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.79 Å. Au is bonded in a linear geometry to one Ca and one La atom.
CaLaAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ca–Au bond lengths are 3.22 Å. La is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All La–Au bond lengths are 3.22 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent La atoms.