TaNiZn2O6 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ni(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ta(1), one Ni(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded to two equivalent Ta(1), one Zn(1), and one Zn(2) atom to form distorted OTa2Zn2 trigonal pyramids that share corners with two equivalent O(4)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ni(1), one Zn(1), and one Zn(2) atom to form OZn2Ni2 tetrahedra that share corners with two equivalent O(4)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids.
TaNiZn2O6 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. Both Ta(1)-O(1) bond lengths are 1.98 Å. Both Ta(1)-O(2) bond lengths are 1.98 Å. Both Ta(1)-O(3) bond lengths are 2.02 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. Both Ni(1)-O(1) bond lengths are 1.92 Å. Both Ni(1)-O(2) bond lengths are 2.13 Å. Both Ni(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 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Zn(1)-O(3) bond length is 2.42 Å. The Zn(1)-O(4) bond length is 2.05 Å. Both Zn(1)-O(1) bond lengths are 2.04 Å. Both Zn(1)-O(2) bond lengths are 2.54 Å. In the second Zn site, Zn(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. The Zn(2)-O(3) bond length is 2.06 Å. The Zn(2)-O(4) bond length is 2.08 Å. Both Zn(2)-O(2) bond lengths are 2.05 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ni(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ta(1), one Ni(1), one Zn(1), and one Zn(2) atom. In the third O site, O(3) is bonded to two equivalent Ta(1), one Zn(1), and one Zn(2) atom to form distorted OTa2Zn2 trigonal pyramids that share corners with two equivalent O(4)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ni(1), one Zn(1), and one Zn(2) atom to form OZn2Ni2 tetrahedra that share corners with two equivalent O(4)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids.