MnZnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent Mn(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(1)O5 trigonal bipyramid, and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, edges with two equivalent Mn(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 two equivalent Mn(2)O5 trigonal bipyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Mn(2)O5 trigonal bipyramid. 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 to one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form OMn3Zn tetrahedra that share corners with two equivalent O(1)Mn3Zn tetrahedra, corners with four equivalent O(3)Mn2Zn3 trigonal bipyramids, corners with four equivalent O(2)Mn3Zn2 trigonal bipyramids, and  an edgeedge with one O(3)Mn2Zn3 trigonal bipyramid. In the second O site, O(2) is bonded to one Mn(1), two equivalent Mn(2), and two equivalent Zn(2) atoms to form OMn3Zn2 trigonal bipyramids that share corners with four equivalent O(1)Mn3Zn tetrahedra, edges with two equivalent O(3)Mn2Zn3 trigonal bipyramids, and edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four equivalent O(1)Mn3Zn tetrahedra,  an edgeedge with one O(1)Mn3Zn tetrahedra, edges with two equivalent O(3)Mn2Zn3 trigonal bipyramids, and edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mn(2), one Zn(2), and two equivalent Zn(1) atoms.
MnZnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent Mn(2)O5 trigonal bipyramids, corners with four equivalent Zn(1)O5 trigonal bipyramids,  an edgeedge with one Zn(1)O5 trigonal bipyramid, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The Mn(1)-O(2) bond length is 2.22 Å. There is one shorter (2.05 Å) and one longer (2.06 Å) Mn(1)-O(1) bond length. There is one shorter (2.27 Å) and one longer (2.32 Å) Mn(1)-O(3) bond length. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Zn(1)O5 trigonal bipyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids, edges with two equivalent Mn(2)O5 trigonal bipyramids, and  a faceface with one Zn(1)O5 trigonal bipyramid. The Mn(2)-O(1) bond length is 2.07 Å. There is one shorter (2.18 Å) and one longer (2.20 Å) Mn(2)-O(2) bond length. There is one shorter (2.23 Å) and one longer (2.28 Å) Mn(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 two equivalent Mn(2)O5 trigonal bipyramids, corners with four equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid, edges with two equivalent Zn(1)O5 trigonal bipyramids, and  a faceface with one Mn(2)O5 trigonal bipyramid. The Zn(1)-O(1) bond length is 2.05 Å. There is one shorter (2.06 Å) and one longer (2.09 Å) Zn(1)-O(3) bond length. There is one shorter (2.17 Å) and one longer (2.26 Å) Zn(1)-O(4) bond length. 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 2.00 Å. The Zn(2)-O(4) bond length is 1.90 Å. There is one shorter (2.09 Å) and one longer (2.11 Å) Zn(2)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), two equivalent Mn(1), and one Zn(1) atom to form OMn3Zn tetrahedra that share corners with two equivalent O(1)Mn3Zn tetrahedra, corners with four equivalent O(3)Mn2Zn3 trigonal bipyramids, corners with four equivalent O(2)Mn3Zn2 trigonal bipyramids, and  an edgeedge with one O(3)Mn2Zn3 trigonal bipyramid. In the second O site, O(2) is bonded to one Mn(1), two equivalent Mn(2), and two equivalent Zn(2) atoms to form OMn3Zn2 trigonal bipyramids that share corners with four equivalent O(1)Mn3Zn tetrahedra, edges with two equivalent O(3)Mn2Zn3 trigonal bipyramids, and edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(1), one Zn(2), and two equivalent Zn(1) atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four equivalent O(1)Mn3Zn tetrahedra,  an edgeedge with one O(1)Mn3Zn tetrahedra, edges with two equivalent O(3)Mn2Zn3 trigonal bipyramids, and edges with two equivalent O(2)Mn3Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mn(2), one Zn(2), and two equivalent Zn(1) atoms.