Zr2ON2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(2), and three equivalent O(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent N(2)Zr6 octahedra, corners with four equivalent N(1)Zr4 tetrahedra, and edges with five equivalent N(2)Zr6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second N site, N(2) is bonded to two equivalent Zr(2) and four equivalent Zr(1) atoms to form NZr6 octahedra that share corners with two equivalent N(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, edges with six equivalent N(2)Zr6 octahedra, and edges with five equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zr(2) atoms.
Zr2ON2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 4°. Both Zr(1)-N(1) bond lengths are 2.14 Å. There are a spread of Zr(1)-N(2) bond distances ranging from 2.17-2.48 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(2), and three equivalent O(1) atoms. There is one shorter (2.20 Å) and one longer (2.36 Å) Zr(2)-N(1) bond length. Both Zr(2)-N(2) bond lengths are 2.65 Å. There are two shorter (2.04 Å) and one longer (2.24 Å) Zr(2)-O(1) bond length. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted NZr4 tetrahedra that share corners with two equivalent N(2)Zr6 octahedra, corners with four equivalent N(1)Zr4 tetrahedra, and edges with five equivalent N(2)Zr6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second N site, N(2) is bonded to two equivalent Zr(2) and four equivalent Zr(1) atoms to form NZr6 octahedra that share corners with two equivalent N(2)Zr6 octahedra, corners with two equivalent N(1)Zr4 tetrahedra, edges with six equivalent N(2)Zr6 octahedra, and edges with five equivalent N(1)Zr4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zr(2) atoms.