DOE OSTI2020
Zr2CuGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (2.91 Å) and one longer (2.98 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.90–3.27 Å. Cu is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.40–2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms. There are two shorter (2.52 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms.