ZrCoGa2 crystallizes in the tetragonal I4mm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Co(1), two equivalent Co(2), one Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to two equivalent Co(1), two equivalent Co(2), two equivalent Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to four equivalent Co(2), four equivalent Ga(2), and four equivalent Ga(4) atoms. In the fourth Zr site, Zr(4) is bonded in a 12-coordinate geometry to four equivalent Co(1), four equivalent Ga(2), and four equivalent Ga(4) atoms. There are three inequivalent Co sites. In the first Co site, Co(2) is bonded in a 10-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Ga(4), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the second Co site, Co(3) is bonded in a 8-coordinate geometry to four equivalent Ga(1) and four equivalent Ga(3) atoms. In the third Co site, Co(1) is bonded in a 10-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(2), one Ga(2), one Ga(3), two equivalent Ga(1), and two equivalent Ga(4) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(3) is bonded in a 13-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Co(1), two equivalent Co(3), one Ga(2), one Ga(3), and four equivalent Ga(1) atoms. In the second Ga site, Ga(4) is bonded in a 11-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(2), one Co(2), two equivalent Co(1), and two equivalent Ga(1) atoms. In the third Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Co(1), one Co(2), one Co(3), one Ga(4), and two equivalent Ga(3) atoms. In the fourth Ga site, Ga(2) is bonded in a 11-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), two equivalent Zr(2), one Co(1), two equivalent Co(2), one Ga(3), and two equivalent Ga(2) atoms.
ZrCoGa2 crystallizes in the tetragonal I4mm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Co(1), two equivalent Co(2), one Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. The Zr(1)-Co(1) bond length is 3.06 Å. Both Zr(1)-Co(2) bond lengths are 2.76 Å. The Zr(1)-Ga(2) bond length is 3.06 Å. Both Zr(1)-Ga(3) bond lengths are 3.05 Å. Both Zr(1)-Ga(4) bond lengths are 2.82 Å. There are two shorter (2.83 Å) and two longer (2.89 Å) Zr(1)-Ga(1) bond lengths. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to two equivalent Co(1), two equivalent Co(2), two equivalent Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. Both Zr(2)-Co(1) bond lengths are 2.78 Å. There is one shorter (2.70 Å) and one longer (2.89 Å) Zr(2)-Co(2) bond length. Both Zr(2)-Ga(2) bond lengths are 2.85 Å. Both Zr(2)-Ga(3) bond lengths are 3.34 Å. There is one shorter (3.06 Å) and one longer (3.15 Å) Zr(2)-Ga(4) bond length. There are two shorter (2.86 Å) and two longer (2.90 Å) Zr(2)-Ga(1) bond lengths. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to four equivalent Co(2), four equivalent Ga(2), and four equivalent Ga(4) atoms. All Zr(3)-Co(2) bond lengths are 2.89 Å. All Zr(3)-Ga(2) bond lengths are 2.90 Å. All Zr(3)-Ga(4) bond lengths are 3.01 Å. In the fourth Zr site, Zr(4) is bonded in a 12-coordinate geometry to four equivalent Co(1), four equivalent Ga(2), and four equivalent Ga(4) atoms. All Zr(4)-Co(1) bond lengths are 2.68 Å. All Zr(4)-Ga(2) bond lengths are 3.06 Å. All Zr(4)-Ga(4) bond lengths are 2.95 Å. There are three inequivalent Co sites. In the first Co site, Co(2) is bonded in a 10-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Ga(4), two equivalent Ga(1), and two equivalent Ga(2) atoms. The Co(2)-Ga(4) bond length is 2.59 Å. Both Co(2)-Ga(1) bond lengths are 2.55 Å. Both Co(2)-Ga(2) bond lengths are 2.49 Å. In the second Co site, Co(3) is bonded in a 8-coordinate geometry to four equivalent Ga(1) and four equivalent Ga(3) atoms. All Co(3)-Ga(1) bond lengths are 2.52 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Co(3)-Ga(3) bond lengths. In the third Co site, Co(1) is bonded in a 10-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(2), one Ga(2), one Ga(3), two equivalent Ga(1), and two equivalent Ga(4) atoms. The Co(1)-Ga(2) bond length is 2.64 Å. The Co(1)-Ga(3) bond length is 2.45 Å. Both Co(1)-Ga(1) bond lengths are 2.54 Å. Both Co(1)-Ga(4) bond lengths are 2.51 Å. There are four inequivalent Ga sites. In the first Ga site, Ga(3) is bonded in a 13-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Co(1), two equivalent Co(3), one Ga(2), one Ga(3), and four equivalent Ga(1) atoms. The Ga(3)-Ga(2) bond length is 2.98 Å. The Ga(3)-Ga(3) bond length is 2.89 Å. There are two shorter (2.68 Å) and two longer (2.78 Å) Ga(3)-Ga(1) bond lengths. In the second Ga site, Ga(4) is bonded in a 11-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(2), one Co(2), two equivalent Co(1), and two equivalent Ga(1) atoms. Both Ga(4)-Ga(1) bond lengths are 2.82 Å. In the third Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Co(1), one Co(2), one Co(3), one Ga(4), and two equivalent Ga(3) atoms. In the fourth Ga site, Ga(2) is bonded in a 11-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), two equivalent Zr(2), one Co(1), two equivalent Co(2), one Ga(3), and two equivalent Ga(2) atoms. Both Ga(2)-Ga(2) bond lengths are 2.82 Å.