CaFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmma space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. 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 Fe(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.
CaFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmma space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.71 Å. All Ca(1)-O(2) bond lengths are 2.74 Å. There are a spread of Ca(1)-O(3) bond distances ranging from 2.67-2.76 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 Fe(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Fe(1)-O(1) bond lengths are 1.92 Å. Both Fe(1)-O(2) bond lengths are 1.92 Å. Both Fe(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.