ZrCoGa5 crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Ga(2) and eight Ga(1,1,1,1) atoms to form ZrGa12 cuboctahedra that share corners with four equivalent Zr(1)Ga12 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Zr4Ga8 cuboctahedra. Co(1) is bonded in a body-centered cubic geometry to eight Ga(1,1,1,1) atoms. There are five inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the second Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the third Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the fourth Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. In the fifth Ga site, Ga(2) is bonded to four equivalent Zr(1) and eight Ga(1,1,1,1) atoms to form GaZr4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Zr4Ga8 cuboctahedra.
ZrCoGa5 crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Ga(2) and eight Ga(1,1,1,1) atoms to form ZrGa12 cuboctahedra that share corners with four equivalent Zr(1)Ga12 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Zr4Ga8 cuboctahedra. All Zr(1)-Ga(2) bond lengths are 2.90 Å. All Zr(1)-Ga(1,1,1,1) bond lengths are 2.87 Å. Co(1) is bonded in a body-centered cubic geometry to eight Ga(1,1,1,1) atoms. All Co(1)-Ga(1,1,1,1) bond lengths are 2.42 Å. There are five inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.87 Å. There is one shorter (2.56 Å) and four longer (2.90 Å) Ga(1)-Ga(1,1) bond lengths. In the second Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.87 Å. All Ga(1)-Ga(1) bond lengths are 2.90 Å. In the third Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.87 Å. The Ga(1)-Ga(1) bond length is 2.56 Å. In the fourth Ga site, Ga(1) is bonded in a 11-coordinate geometry to two equivalent Zr(1); two equivalent Co(1); two equivalent Ga(2); and five Ga(1,1) atoms. Both Ga(1)-Ga(2) bond lengths are 2.87 Å. In the fifth Ga site, Ga(2) is bonded to four equivalent Zr(1) and eight Ga(1,1,1,1) atoms to form GaZr4Ga8 cuboctahedra that share corners with four equivalent Ga(2)Zr4Ga8 cuboctahedra, faces with four equivalent Zr(1)Ga12 cuboctahedra, and faces with four equivalent Ga(2)Zr4Ga8 cuboctahedra.