Ga4Zr5 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Ga(2) atoms. In the second Zr site, Zr(2) is bonded to two equivalent Ga(1) and five equivalent Ga(2) atoms to form a mixture of distorted face, corner, and edge-sharing ZrGa7 pentagonal bipyramids. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing GaZr6 octahedra. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.
Ga4Zr5 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Ga(2) atoms. Both Zr(1)-Zr(1) bond lengths are 2.88 Å. All Zr(1)-Ga(2) bond lengths are 2.99 Å. In the second Zr site, Zr(2) is bonded to two equivalent Ga(1) and five equivalent Ga(2) atoms to form a mixture of distorted face, corner, and edge-sharing ZrGa7 pentagonal bipyramids. Both Zr(2)-Ga(1) bond lengths are 2.72 Å. There are a spread of Zr(2)-Ga(2) bond distances ranging from 2.85-3.01 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing GaZr6 octahedra. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.