CaWFeO6 crystallizes in the monoclinic Cm space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with four equivalent W(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(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 W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom.
CaWFeO6 crystallizes in the monoclinic Cm space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with four equivalent W(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Both Ca(1)-O(1) bond lengths are 2.77 Å. There is one shorter (2.75 Å) and one longer (2.79 Å) Ca(1)-O(2) bond length. There are two shorter (2.72 Å) and two longer (2.82 Å) Ca(1)-O(3) bond lengths. There are two shorter (2.70 Å) and two longer (2.84 Å) Ca(1)-O(4) bond lengths. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. The W(1)-O(1) bond length is 1.93 Å. The W(1)-O(2) bond length is 1.93 Å. Both W(1)-O(3) bond lengths are 1.93 Å. Both W(1)-O(4) bond lengths are 1.94 Å. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-3°. The Fe(1)-O(1) bond length is 1.99 Å. The Fe(1)-O(2) bond length is 1.99 Å. Both Fe(1)-O(3) bond lengths are 1.99 Å. Both Fe(1)-O(4) bond lengths are 1.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one W(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 W(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Ca(1), one W(1), and one Fe(1) atom.