TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ta(1), one Cu(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Zn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Cu2 tetrahedra.
TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Both Ta(1)-O(1) bond lengths are 2.01 Å. Both Ta(1)-O(2) bond lengths are 1.97 Å. Both Ta(1)-O(3) bond lengths are 2.01 Å. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Both Cu(1)-O(1) bond lengths are 1.84 Å. Both Cu(1)-O(2) bond lengths are 2.54 Å. Both Cu(1)-O(4) bond lengths are 2.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Zn(1)-O(4) bond length is 2.15 Å. Both Zn(1)-O(1) bond lengths are 2.08 Å. Both Zn(1)-O(2) bond lengths are 2.36 Å. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-71°. The Zn(2)-O(3) bond length is 2.03 Å. The Zn(2)-O(4) bond length is 2.05 Å. Both Zn(2)-O(2) bond lengths are 2.00 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ta(1), one Cu(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ta(1), one Cu(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Zn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one Zn(1), and one Zn(2) atom to form corner-sharing OZn2Cu2 tetrahedra.