DOE OSTI2020
Zr(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.82 Å) and eight longer (3.29 Å) Zr–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.74 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are one shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths.