CaNbO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(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 Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Nb(1), and one Nb(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OCa2Nb2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Nb(1), and one Nb(2) atom.
CaNbO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(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 Ca(1)-N(1) bond distances ranging from 2.44-2.80 Å. There is one shorter (2.39 Å) and one longer (2.52 Å) Ca(1)-O(1) bond length. There are a spread of Ca(1)-O(2) bond distances ranging from 2.41-2.89 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. Both Nb(1)-N(1) bond lengths are 2.05 Å. Both Nb(1)-O(1) bond lengths are 2.05 Å. Both Nb(1)-O(2) bond lengths are 2.07 Å. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. Both Nb(2)-N(1) bond lengths are 2.05 Å. Both Nb(2)-O(1) bond lengths are 2.07 Å. Both Nb(2)-O(2) bond lengths are 2.06 Å. N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Nb(1), and one Nb(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Nb(1), and one Nb(2) atom to form distorted corner-sharing OCa2Nb2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Nb(1), and one Nb(2) atom.