Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one O(1), one O(2), and one O(3) atom. In the third Zr site, Zr(3) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share  a cornercorner with one N(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 trigonal pyramids, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted OZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids.
Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one N(1), one N(2), one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-36°. The Zr(1)-N(1) bond length is 2.07 Å. The Zr(1)-N(2) bond length is 2.27 Å. The Zr(1)-O(1) bond length is 2.17 Å. The Zr(1)-O(3) bond length is 2.28 Å. Both Zr(1)-O(2) bond lengths are 2.11 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(2), one O(1), one O(2), and one O(3) atom. The Zr(2)-N(1) bond length is 2.07 Å. Both Zr(2)-N(2) bond lengths are 2.16 Å. The Zr(2)-O(1) bond length is 2.07 Å. The Zr(2)-O(2) bond length is 2.37 Å. The Zr(2)-O(3) bond length is 2.53 Å. In the third Zr site, Zr(3) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. The Zr(3)-N(1) bond length is 2.12 Å. The Zr(3)-N(2) bond length is 2.22 Å. The Zr(3)-O(1) bond length is 2.10 Å. The Zr(3)-O(2) bond length is 2.28 Å. Both Zr(3)-O(3) bond lengths are 2.15 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second N site, N(2) is bonded to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms to form NZr4 tetrahedra that share  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent N(2)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent O(3)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms to form OZr4 trigonal pyramids that share  a cornercorner with one N(2)Zr4 tetrahedra,  a cornercorner with one O(3)Zr4 tetrahedra, corners with two equivalent O(2)Zr4 trigonal pyramids, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(3)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form distorted OZr4 tetrahedra that share  a cornercorner with one N(2)Zr4 tetrahedra, corners with two equivalent O(3)Zr4 tetrahedra,  a cornercorner with one O(2)Zr4 trigonal pyramid, edges with two equivalent N(2)Zr4 tetrahedra, and edges with two equivalent O(2)Zr4 trigonal pyramids.