Ca2HfZrO6 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 Hf(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 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. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Hf(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 Hf(1), and one Zr(1) atom.
Ca2HfZrO6 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 Hf(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.92 Å. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 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 Hf(1)-O(1) bond lengths are 2.05 Å. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Hf(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 2.08 Å. O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Hf(1), and one Zr(1) atom.