NiZnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Ni site, Ni(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(2)O4 tetrahedra, edges with two equivalent Ni(2)O5 trigonal bipyramids, and  a faceface with one Zn(1)O5 trigonal bipyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Ni(2)O5 trigonal bipyramids, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Ni(2)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with four equivalent Ni(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form OZnNi3 tetrahedra that share corners with two equivalent O(1)ZnNi3 tetrahedra, corners with four equivalent O(3)Zn3Ni2 trigonal bipyramids, and  an edgeedge with one O(3)Zn3Ni2 trigonal bipyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(2) and two equivalent Zn(2) atoms. In the third O site, O(3) is bonded to two equivalent Ni(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Ni2 trigonal bipyramids that share corners with four equivalent O(1)ZnNi3 tetrahedra,  an edgeedge with one O(1)ZnNi3 tetrahedra, and edges with two equivalent O(3)Zn3Ni2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ni(2), one Zn(2), and two equivalent Zn(1) atoms.
NiZnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Ni(1)-O(1) bond lengths are 1.89 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Ni(1)-O(3) bond length. In the second Ni site, Ni(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NiO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(2)O4 tetrahedra, edges with two equivalent Ni(2)O5 trigonal bipyramids, and  a faceface with one Zn(1)O5 trigonal bipyramid. The Ni(2)-O(1) bond length is 2.04 Å. Both Ni(2)-O(2) bond lengths are 2.02 Å. There is one shorter (2.16 Å) and one longer (2.17 Å) Ni(2)-O(4) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent Zn(2)O4 tetrahedra, corners with two equivalent Ni(2)O5 trigonal bipyramids, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Ni(2)O5 trigonal bipyramid. The Zn(1)-O(1) bond length is 2.07 Å. There is one shorter (2.14 Å) and one longer (2.15 Å) Zn(1)-O(3) bond length. Both Zn(1)-O(4) bond lengths are 2.07 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 ZnO4 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra, corners with four equivalent Ni(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. The Zn(2)-O(3) bond length is 2.00 Å. The Zn(2)-O(4) bond length is 1.96 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 to one Ni(2), two equivalent Ni(1), and one Zn(1) atom to form OZnNi3 tetrahedra that share corners with two equivalent O(1)ZnNi3 tetrahedra, corners with four equivalent O(3)Zn3Ni2 trigonal bipyramids, and  an edgeedge with one O(3)Zn3Ni2 trigonal bipyramid. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ni(2) and two equivalent Zn(2) atoms. In the third O site, O(3) is bonded to two equivalent Ni(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OZn3Ni2 trigonal bipyramids that share corners with four equivalent O(1)ZnNi3 tetrahedra,  an edgeedge with one O(1)ZnNi3 tetrahedra, and edges with two equivalent O(3)Zn3Ni2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ni(2), one Zn(2), and two equivalent Zn(1) atoms.