Nb2CuZn2O8 crystallizes in the monoclinic C2/c space group. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent Zn(1) atoms. In the fourth O site, O(4) is bonded to one Nb(1) and three equivalent Zn(1) atoms to form a mixture of corner and edge-sharing ONbZn3 trigonal pyramids.
Nb2CuZn2O8 crystallizes in the monoclinic C2/c space group. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NbO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Nb(1)-O(2) bond length is 1.88 Å. The Nb(1)-O(4) bond length is 2.02 Å. There is one shorter (1.97 Å) and one longer (2.08 Å) Nb(1)-O(1) bond length. There is one shorter (2.06 Å) and one longer (2.31 Å) Nb(1)-O(3) bond length. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Both Cu(1)-O(1) bond lengths are 2.21 Å. There are two shorter (1.94 Å) and two longer (2.24 Å) Cu(1)-O(2) bond lengths. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and three equivalent O(4) atoms. There is one shorter (1.95 Å) and one longer (2.49 Å) Zn(1)-O(3) bond length. There are a spread of Zn(1)-O(4) bond distances ranging from 1.98-2.15 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nb(1) and two equivalent Zn(1) atoms. In the fourth O site, O(4) is bonded to one Nb(1) and three equivalent Zn(1) atoms to form a mixture of corner and edge-sharing ONbZn3 trigonal pyramids.