CaMoFeO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom.
CaMoFeO6 crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Ca(1)-O(2) bond length is 2.42 Å. The Ca(1)-O(4) bond length is 2.43 Å. The Ca(1)-O(5) bond length is 2.37 Å. The Ca(1)-O(6) bond length is 2.37 Å. There is one shorter (2.53 Å) and one longer (2.64 Å) Ca(1)-O(1) bond length. There is one shorter (2.57 Å) and one longer (2.58 Å) Ca(1)-O(3) bond length. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. The Mo(1)-O(1) bond length is 2.03 Å. The Mo(1)-O(2) bond length is 1.88 Å. The Mo(1)-O(3) bond length is 2.08 Å. The Mo(1)-O(4) bond length is 1.85 Å. The Mo(1)-O(5) bond length is 1.94 Å. The Mo(1)-O(6) bond length is 1.91 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 1.99 Å. The Fe(1)-O(6) bond length is 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Mo(1), and one Fe(1) atom.