NdZrNO2 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 8-coordinate geometry to three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. In the second Zr site, Zr(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. N(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Zr(1), and one Zr(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Zr(1), and one Zr(2) atom to form distorted corner-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1), one Zr(1), and one Zr(2) atom.
NdZrNO2 crystallizes in the monoclinic P2_1/c space group. Nd(1) is bonded in a 8-coordinate geometry to three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. There are a spread of Nd(1)-N(1) bond distances ranging from 2.40-2.92 Å. There is one shorter (2.40 Å) and one longer (2.56 Å) Nd(1)-O(1) bond length. There are a spread of Nd(1)-O(2) bond distances ranging from 2.44-3.13 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. Both Zr(1)-N(1) bond lengths are 2.16 Å. Both Zr(1)-O(1) bond lengths are 2.17 Å. Both Zr(1)-O(2) bond lengths are 2.19 Å. In the second Zr site, Zr(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedral tilt angles range from 33-38°. Both Zr(2)-N(1) bond lengths are 2.17 Å. Both Zr(2)-O(1) bond lengths are 2.18 Å. Both Zr(2)-O(2) bond lengths are 2.16 Å. N(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Zr(1), and one Zr(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Zr(1), and one Zr(2) atom to form distorted corner-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1), one Zr(1), and one Zr(2) atom.