TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the second Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the third Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. In the fifth Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2), three equivalent Ta(1), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. In the sixth Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2), three equivalent Ta(1), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two Ta(1,1); four Ta(2,2); two equivalent Zn(3); and four equivalent Zn(1) atoms to form a mixture of corner, edge, and face-sharing ZnTa6Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to two Ta(2,2); four Ta(1,1); two equivalent Zn(3); and four equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnTa6Zn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Ta(1), three equivalent Ta(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnTa6Zn6 cuboctahedra.
TaZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. The Ta(1)-Ta(1) bond length is 2.96 Å. All Ta(1)-Ta(2) bond lengths are 3.07 Å. All Ta(1)-Zn(1) bond lengths are 2.92 Å. All Ta(1)-Zn(3) bond lengths are 2.94 Å. All Ta(1)-Zn(2) bond lengths are 2.90 Å. In the second Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. The Ta(1)-Ta(1) bond length is 2.96 Å. All Ta(1)-Ta(2) bond lengths are 3.07 Å. All Ta(1)-Zn(1) bond lengths are 2.92 Å. All Ta(1)-Zn(3) bond lengths are 2.94 Å. All Ta(1)-Zn(2) bond lengths are 2.90 Å. In the third Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. All Ta(1)-Ta(2) bond lengths are 3.07 Å. All Ta(1)-Zn(1) bond lengths are 2.92 Å. All Ta(1)-Zn(3) bond lengths are 2.94 Å. All Ta(1)-Zn(2) bond lengths are 2.90 Å. In the fourth Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(2), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. All Ta(1)-Ta(2) bond lengths are 3.07 Å. All Ta(1)-Zn(1) bond lengths are 2.92 Å. All Ta(1)-Zn(3) bond lengths are 2.94 Å. All Ta(1)-Zn(2) bond lengths are 2.90 Å. In the fifth Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2), three equivalent Ta(1), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. The Ta(2)-Ta(2) bond length is 3.03 Å. All Ta(2)-Zn(2) bond lengths are 2.91 Å. All Ta(2)-Zn(3) bond lengths are 2.93 Å. All Ta(2)-Zn(1) bond lengths are 2.92 Å. In the sixth Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(2), three equivalent Ta(1), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. All Ta(2)-Zn(2) bond lengths are 2.91 Å. All Ta(2)-Zn(3) bond lengths are 2.93 Å. All Ta(2)-Zn(1) bond lengths are 2.92 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two Ta(1,1); four Ta(2,2); two equivalent Zn(3); and four equivalent Zn(1) atoms to form a mixture of corner, edge, and face-sharing ZnTa6Zn6 cuboctahedra. Both Zn(1)-Zn(3) bond lengths are 2.49 Å. There are two shorter (2.41 Å) and two longer (2.59 Å) Zn(1)-Zn(1) bond lengths. In the second Zn site, Zn(2) is bonded to two Ta(2,2); four Ta(1,1); two equivalent Zn(3); and four equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnTa6Zn6 cuboctahedra. Both Zn(2)-Zn(3) bond lengths are 2.51 Å. All Zn(2)-Zn(2) bond lengths are 2.50 Å. In the third Zn site, Zn(3) is bonded to three equivalent Ta(1), three equivalent Ta(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form a mixture of corner, edge, and face-sharing ZnTa6Zn6 cuboctahedra.