Zr2CoGa3 crystallizes in the triclinic P1 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Co(1), one Ga(1), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Co(1), one Ga(2), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to one Co(1), one Ga(1), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. In the fourth Zr site, Zr(4) is bonded in a 9-coordinate geometry to one Co(1), one Ga(2), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one Co(1), one Co(2), one Co(3), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), one Ga(9), and two equivalent Ga(1) atoms. In the sixth Zr site, Zr(6) is bonded in a 7-coordinate geometry to one Co(1), one Co(2), one Co(3), one Ga(2), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(2), one Ga(1), one Ga(2), one Ga(3), one Ga(6), and one Ga(9) atom. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Zr(5), one Zr(6), one Co(1), one Ga(1), one Ga(2), one Ga(3), one Ga(4), and one Ga(9) atom. In the third Co site, Co(3) is bonded in a 8-coordinate geometry to one Zr(5), one Zr(6), one Ga(1), one Ga(2), one Ga(5), one Ga(6), one Ga(7), and one Ga(8) atom. There are nine inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(5), one Co(1), one Co(2), one Co(3), one Ga(7), one Ga(8), and one Ga(9) atom. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(4), one Zr(6), one Co(1), one Co(2), one Co(3), one Ga(7), one Ga(8), and one Ga(9) atom. In the third Ga site, Ga(3) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(1), one Co(2), and one Ga(7) atom. In the fourth Ga site, Ga(4) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(2), one Ga(8), and one Ga(9) atom. In the fifth Ga site, Ga(5) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(3), one Ga(8), and one Ga(9) atom. In the sixth Ga site, Ga(6) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(1), one Co(3), and one Ga(7) atom. In the seventh Ga site, Ga(7) is bonded to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(3), one Ga(1), one Ga(2), one Ga(3), one Ga(6), and one Ga(8) atom to form distorted face-sharing GaZr6Ga5Co cuboctahedra. In the eighth Ga site, Ga(8) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(3), one Ga(1), one Ga(2), one Ga(4), one Ga(5), and one Ga(7) atom. In the ninth Ga site, Ga(9) is bonded to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(1), one Co(2), one Ga(1), one Ga(2), one Ga(4), and one Ga(5) atom to form face-sharing GaZr6Ga4Co2 cuboctahedra.
Zr2CoGa3 crystallizes in the triclinic P1 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Co(1), one Ga(1), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. The Zr(1)-Co(1) bond length is 2.92 Å. The Zr(1)-Ga(1) bond length is 2.84 Å. The Zr(1)-Ga(3) bond length is 2.78 Å. The Zr(1)-Ga(4) bond length is 2.83 Å. The Zr(1)-Ga(5) bond length is 2.93 Å. The Zr(1)-Ga(6) bond length is 2.73 Å. The Zr(1)-Ga(7) bond length is 3.11 Å. The Zr(1)-Ga(8) bond length is 3.00 Å. The Zr(1)-Ga(9) bond length is 3.25 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Co(1), one Ga(2), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. The Zr(2)-Co(1) bond length is 3.20 Å. The Zr(2)-Ga(2) bond length is 2.71 Å. The Zr(2)-Ga(3) bond length is 2.83 Å. The Zr(2)-Ga(4) bond length is 2.89 Å. The Zr(2)-Ga(5) bond length is 2.81 Å. The Zr(2)-Ga(6) bond length is 2.82 Å. The Zr(2)-Ga(7) bond length is 2.99 Å. The Zr(2)-Ga(8) bond length is 3.20 Å. The Zr(2)-Ga(9) bond length is 3.09 Å. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to one Co(1), one Ga(1), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. The Zr(3)-Co(1) bond length is 2.94 Å. The Zr(3)-Ga(1) bond length is 2.75 Å. The Zr(3)-Ga(3) bond length is 2.82 Å. The Zr(3)-Ga(4) bond length is 2.91 Å. The Zr(3)-Ga(5) bond length is 2.83 Å. The Zr(3)-Ga(6) bond length is 2.81 Å. The Zr(3)-Ga(7) bond length is 3.01 Å. The Zr(3)-Ga(8) bond length is 3.03 Å. The Zr(3)-Ga(9) bond length is 3.14 Å. In the fourth Zr site, Zr(4) is bonded in a 9-coordinate geometry to one Co(1), one Ga(2), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. The Zr(4)-Co(1) bond length is 2.91 Å. The Zr(4)-Ga(2) bond length is 2.91 Å. The Zr(4)-Ga(3) bond length is 2.82 Å. The Zr(4)-Ga(4) bond length is 2.83 Å. The Zr(4)-Ga(5) bond length is 2.92 Å. The Zr(4)-Ga(6) bond length is 2.75 Å. The Zr(4)-Ga(7) bond length is 2.95 Å. The Zr(4)-Ga(8) bond length is 3.03 Å. The Zr(4)-Ga(9) bond length is 3.05 Å. In the fifth Zr site, Zr(5) is bonded in a 7-coordinate geometry to one Co(1), one Co(2), one Co(3), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), one Ga(9), and two equivalent Ga(1) atoms. The Zr(5)-Co(1) bond length is 3.23 Å. The Zr(5)-Co(2) bond length is 2.81 Å. The Zr(5)-Co(3) bond length is 2.98 Å. The Zr(5)-Ga(3) bond length is 2.74 Å. The Zr(5)-Ga(4) bond length is 2.79 Å. The Zr(5)-Ga(5) bond length is 2.81 Å. The Zr(5)-Ga(6) bond length is 2.86 Å. The Zr(5)-Ga(7) bond length is 3.31 Å. The Zr(5)-Ga(8) bond length is 3.32 Å. The Zr(5)-Ga(9) bond length is 3.22 Å. There is one shorter (3.05 Å) and one longer (3.34 Å) Zr(5)-Ga(1) bond length. In the sixth Zr site, Zr(6) is bonded in a 7-coordinate geometry to one Co(1), one Co(2), one Co(3), one Ga(2), one Ga(3), one Ga(4), one Ga(5), one Ga(6), one Ga(7), one Ga(8), and one Ga(9) atom. The Zr(6)-Co(1) bond length is 3.41 Å. The Zr(6)-Co(2) bond length is 2.76 Å. The Zr(6)-Co(3) bond length is 2.87 Å. The Zr(6)-Ga(2) bond length is 3.05 Å. The Zr(6)-Ga(3) bond length is 2.76 Å. The Zr(6)-Ga(4) bond length is 2.79 Å. The Zr(6)-Ga(5) bond length is 2.82 Å. The Zr(6)-Ga(6) bond length is 2.83 Å. The Zr(6)-Ga(7) bond length is 3.28 Å. The Zr(6)-Ga(8) bond length is 3.43 Å. The Zr(6)-Ga(9) bond length is 3.21 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(2), one Ga(1), one Ga(2), one Ga(3), one Ga(6), and one Ga(9) atom. The Co(1)-Co(2) bond length is 2.72 Å. The Co(1)-Ga(1) bond length is 2.56 Å. The Co(1)-Ga(2) bond length is 2.54 Å. The Co(1)-Ga(3) bond length is 2.47 Å. The Co(1)-Ga(6) bond length is 2.55 Å. The Co(1)-Ga(9) bond length is 2.80 Å. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Zr(5), one Zr(6), one Co(1), one Ga(1), one Ga(2), one Ga(3), one Ga(4), and one Ga(9) atom. The Co(2)-Ga(1) bond length is 2.41 Å. The Co(2)-Ga(2) bond length is 2.43 Å. The Co(2)-Ga(3) bond length is 2.45 Å. The Co(2)-Ga(4) bond length is 2.39 Å. The Co(2)-Ga(9) bond length is 2.70 Å. In the third Co site, Co(3) is bonded in a 8-coordinate geometry to one Zr(5), one Zr(6), one Ga(1), one Ga(2), one Ga(5), one Ga(6), one Ga(7), and one Ga(8) atom. The Co(3)-Ga(1) bond length is 2.48 Å. The Co(3)-Ga(2) bond length is 2.50 Å. The Co(3)-Ga(5) bond length is 2.49 Å. The Co(3)-Ga(6) bond length is 2.49 Å. The Co(3)-Ga(7) bond length is 2.59 Å. The Co(3)-Ga(8) bond length is 2.56 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(5), one Co(1), one Co(2), one Co(3), one Ga(7), one Ga(8), and one Ga(9) atom. The Ga(1)-Ga(7) bond length is 2.74 Å. The Ga(1)-Ga(8) bond length is 2.68 Å. The Ga(1)-Ga(9) bond length is 2.59 Å. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to one Zr(2), one Zr(4), one Zr(6), one Co(1), one Co(2), one Co(3), one Ga(7), one Ga(8), and one Ga(9) atom. The Ga(2)-Ga(7) bond length is 2.80 Å. The Ga(2)-Ga(8) bond length is 2.67 Å. The Ga(2)-Ga(9) bond length is 2.59 Å. In the third Ga site, Ga(3) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(1), one Co(2), and one Ga(7) atom. The Ga(3)-Ga(7) bond length is 2.68 Å. In the fourth Ga site, Ga(4) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(2), one Ga(8), and one Ga(9) atom. The Ga(4)-Ga(8) bond length is 2.57 Å. The Ga(4)-Ga(9) bond length is 2.66 Å. In the fifth Ga site, Ga(5) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(3), one Ga(8), and one Ga(9) atom. The Ga(5)-Ga(8) bond length is 2.63 Å. The Ga(5)-Ga(9) bond length is 2.73 Å. In the sixth Ga site, Ga(6) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(1), one Co(3), and one Ga(7) atom. The Ga(6)-Ga(7) bond length is 2.69 Å. In the seventh Ga site, Ga(7) is bonded to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(3), one Ga(1), one Ga(2), one Ga(3), one Ga(6), and one Ga(8) atom to form distorted face-sharing GaZr6Ga5Co cuboctahedra. The Ga(7)-Ga(8) bond length is 2.89 Å. In the eighth Ga site, Ga(8) is bonded in a 12-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(3), one Ga(1), one Ga(2), one Ga(4), one Ga(5), and one Ga(7) atom. In the ninth Ga site, Ga(9) is bonded to one Zr(1), one Zr(2), one Zr(3), one Zr(4), one Zr(5), one Zr(6), one Co(1), one Co(2), one Ga(1), one Ga(2), one Ga(4), and one Ga(5) atom to form face-sharing GaZr6Ga4Co2 cuboctahedra.