Ca2FeReO6 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. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Re(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom.
Ca2FeReO6 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 (2.34 Å) and one longer (2.41 Å) Ca(1)-O(1) bond length. There are a spread of Ca(1)-O(2) bond distances ranging from 2.36-2.67 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.36-2.69 Å. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Both Re(1)-O(1) bond lengths are 1.94 Å. Both Re(1)-O(2) bond lengths are 1.96 Å. Both Re(1)-O(3) bond lengths are 1.96 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Both Fe(1)-O(1) bond lengths are 2.01 Å. Both Fe(1)-O(2) bond lengths are 2.03 Å. Both Fe(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 Re(1), and one Fe(1) atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Re(1), and one Fe(1) atom.