Cu2Zn(NiO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form NiO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-52°. In the second Ni site, Ni(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with three equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-60°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ni(2)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(8), and two equivalent O(2) atoms. Zn(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ni(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Cu(1), and one Zn(1) atom. In the second O site, O(8) is bonded in a trigonal planar geometry to one Ni(2), one Cu(2), and one Zn(1) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Ni(1), one Cu(1), and one Zn(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Cu(2) atoms. In the fifth O site, O(3) is bonded to one Ni(2), one Cu(1), and two equivalent Zn(1) atoms to form distorted edge-sharing OZn2CuNi tetrahedra. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Cu(2), and one Zn(1) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one Cu(1) atom. In the eighth O site, O(6) is bonded in a trigonal planar geometry to one Ni(2), one Cu(1), and one Cu(2) atom.
Cu2Zn(NiO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form NiO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-52°. The Ni(1)-O(1) bond length is 1.86 Å. The Ni(1)-O(2) bond length is 1.81 Å. The Ni(1)-O(4) bond length is 1.85 Å. The Ni(1)-O(7) bond length is 1.78 Å. In the second Ni site, Ni(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form NiO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with three equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 57-60°. The Ni(2)-O(3) bond length is 1.86 Å. The Ni(2)-O(5) bond length is 1.84 Å. The Ni(2)-O(6) bond length is 1.87 Å. The Ni(2)-O(8) bond length is 1.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form CuO5 trigonal bipyramids that share corners with two equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ni(2)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. The Cu(1)-O(1) bond length is 1.84 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(5) bond length is 1.82 Å. The Cu(1)-O(6) bond length is 1.89 Å. The Cu(1)-O(7) bond length is 2.08 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(8), and two equivalent O(2) atoms. The Cu(2)-O(4) bond length is 1.84 Å. The Cu(2)-O(6) bond length is 1.89 Å. The Cu(2)-O(8) bond length is 1.86 Å. There is one shorter (1.85 Å) and one longer (2.55 Å) Cu(2)-O(2) bond length. Zn(1) is bonded to one O(1), one O(4), one O(7), one O(8), and two equivalent O(3) atoms to form ZnO6 octahedra that share corners with three equivalent Ni(1)O4 tetrahedra, corners with three equivalent Ni(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. The Zn(1)-O(1) bond length is 2.03 Å. The Zn(1)-O(4) bond length is 2.10 Å. The Zn(1)-O(7) bond length is 2.00 Å. The Zn(1)-O(8) bond length is 2.02 Å. There is one shorter (2.04 Å) and one longer (2.20 Å) Zn(1)-O(3) bond length. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Cu(1), and one Zn(1) atom. In the second O site, O(8) is bonded in a trigonal planar geometry to one Ni(2), one Cu(2), and one Zn(1) atom. In the third O site, O(1) is bonded in a trigonal planar geometry to one Ni(1), one Cu(1), and one Zn(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent Cu(2) atoms. In the fifth O site, O(3) is bonded to one Ni(2), one Cu(1), and two equivalent Zn(1) atoms to form distorted edge-sharing OZn2CuNi tetrahedra. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Cu(2), and one Zn(1) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one Cu(1) atom. In the eighth O site, O(6) is bonded in a trigonal planar geometry to one Ni(2), one Cu(1), and one Cu(2) atom.