Ca2ScNbO6 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 two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Sc(1), and one Nb(1) atom to form distorted corner-sharing OCa2ScNb tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Nb(1) atom.
Ca2ScNbO6 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 two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There is one shorter (2.35 Å) and one longer (2.45 Å) Ca(1)-O(1) bond length. There are a spread of Ca(1)-O(2) bond distances ranging from 2.38-2.80 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.39-2.83 Å. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. Both Sc(1)-O(1) bond lengths are 2.12 Å. Both Sc(1)-O(2) bond lengths are 2.12 Å. Both Sc(1)-O(3) bond lengths are 2.12 Å. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-33°. Both Nb(1)-O(1) bond lengths are 2.02 Å. Both Nb(1)-O(2) bond lengths are 2.02 Å. Both Nb(1)-O(3) bond lengths are 2.03 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Sc(1), and one Nb(1) atom to form distorted corner-sharing OCa2ScNb tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Nb(1) atom.