CaTaO2N 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 Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. In the second Ta site, Ta(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one Ta(2) atom to form distorted corner-sharing OCa2Ta2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom.
CaTaO2N 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 2.42-2.76 Å. There is one shorter (2.39 Å) and one longer (2.54 Å) Ca(1)-O(1) bond length. There are a spread of Ca(1)-O(2) bond distances ranging from 2.42-2.87 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. Both Ta(1)-N(1) bond lengths are 2.04 Å. Both Ta(1)-O(1) bond lengths are 2.04 Å. Both Ta(1)-O(2) bond lengths are 2.06 Å. In the second Ta site, Ta(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. Both Ta(2)-N(1) bond lengths are 2.04 Å. Both Ta(2)-O(1) bond lengths are 2.04 Å. Both Ta(2)-O(2) bond lengths are 2.05 Å. N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one Ta(2) atom to form distorted corner-sharing OCa2Ta2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom.