CaFeO2 crystallizes in the tetragonal P-42_1m space group. Ca(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 25-65°. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa3Fe2 trigonal bipyramids.
CaFeO2 crystallizes in the tetragonal P-42_1m space group. Ca(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 25-65°. There are a spread of Ca(1)-O(1) bond distances ranging from 2.34-2.53 Å. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Fe(1)-O(1) bond lengths are 2.04 Å. O(1) is bonded to three equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa3Fe2 trigonal bipyramids.