Sr2CaMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Ca(1), and one Mo(1) atom to form distorted corner-sharing OSr2CaMo tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Mo(1) atom.
Sr2CaMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(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 (2.51 Å) and one longer (2.60 Å) Sr(1)-O(1) bond length. There are a spread of Sr(1)-O(2) bond distances ranging from 2.55-2.95 Å. There are a spread of Sr(1)-O(3) bond distances ranging from 2.54-2.90 Å. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. Both Ca(1)-O(1) bond lengths are 2.32 Å. Both Ca(1)-O(2) bond lengths are 2.34 Å. Both Ca(1)-O(3) bond lengths are 2.32 Å. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. Both Mo(1)-O(1) bond lengths are 1.96 Å. Both Mo(1)-O(2) bond lengths are 1.96 Å. Both Mo(1)-O(3) bond lengths are 1.95 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Ca(1), and one Mo(1) atom to form distorted corner-sharing OSr2CaMo tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Mo(1) atom.