CaFeO2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.
CaFeO2 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. All Ca(1)-O(1) bond lengths are 2.57 Å. Fe(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Fe(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°.