Zr3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to two equivalent Cr(1), one Ga(2), one Ga(3), three equivalent Ga(1), and four equivalent Ga(4) atoms. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to four equivalent Cr(1), one Ga(2), two equivalent Ga(1), two equivalent Ga(3), and two equivalent Ga(4) atoms. Cr(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Cr(1), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted face, corner, and edge-sharing CrZr4Cr2Ga6 cuboctahedra. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Cr(1), and two equivalent Ga(4) atoms. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Zr(1), four equivalent Cr(1), and two equivalent Ga(4) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Cr(1) atoms. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to one Zr(2), four equivalent Zr(1), one Ga(2), two equivalent Ga(1), and two equivalent Ga(4) atoms.
Zr3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to two equivalent Cr(1), one Ga(2), one Ga(3), three equivalent Ga(1), and four equivalent Ga(4) atoms. Both Zr(1)-Cr(1) bond lengths are 3.02 Å. The Zr(1)-Ga(2) bond length is 2.96 Å. The Zr(1)-Ga(3) bond length is 2.95 Å. There are two shorter (2.87 Å) and one longer (3.05 Å) Zr(1)-Ga(1) bond length. There are two shorter (2.84 Å) and two longer (2.91 Å) Zr(1)-Ga(4) bond lengths. In the second Zr site, Zr(2) is bonded in a 11-coordinate geometry to four equivalent Cr(1), one Ga(2), two equivalent Ga(1), two equivalent Ga(3), and two equivalent Ga(4) atoms. All Zr(2)-Cr(1) bond lengths are 3.08 Å. The Zr(2)-Ga(2) bond length is 2.72 Å. Both Zr(2)-Ga(1) bond lengths are 2.79 Å. Both Zr(2)-Ga(3) bond lengths are 2.93 Å. Both Zr(2)-Ga(4) bond lengths are 2.84 Å. Cr(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Cr(1), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form a mixture of distorted face, corner, and edge-sharing CrZr4Cr2Ga6 cuboctahedra. Both Cr(1)-Cr(1) bond lengths are 2.68 Å. Both Cr(1)-Ga(1) bond lengths are 2.52 Å. Both Cr(1)-Ga(2) bond lengths are 2.78 Å. Both Cr(1)-Ga(3) bond lengths are 2.62 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Cr(1), and two equivalent Ga(4) atoms. Both Ga(1)-Ga(4) bond lengths are 2.64 Å. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Zr(1), four equivalent Cr(1), and two equivalent Ga(4) atoms. Both Ga(2)-Ga(4) bond lengths are 2.84 Å. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Cr(1) atoms. In the fourth Ga site, Ga(4) is bonded in a 10-coordinate geometry to one Zr(2), four equivalent Zr(1), one Ga(2), two equivalent Ga(1), and two equivalent Ga(4) atoms. There is one shorter (2.57 Å) and one longer (2.79 Å) Ga(4)-Ga(4) bond length.