Ca2ZrFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Zr(1), and one Fe(1) atom.
Ca2ZrFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.82 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Zr(1)-O(1) bond lengths are 2.06 Å. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. All Fe(1)-O(1) bond lengths are 1.93 Å. O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Zr(1), and one Fe(1) atom.