Ba2CeZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Ce(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CeO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ce(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ce(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms.
Ba2CeZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Both Ba(1)-O(2) bond lengths are 3.09 Å. Both Ba(1)-O(3) bond lengths are 3.09 Å. All Ba(1)-O(1) bond lengths are 3.09 Å. Ce(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CeO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ce(1)-O(2) bond lengths are 2.18 Å. All Ce(1)-O(1) bond lengths are 2.25 Å. Zr(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ce(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-O(3) bond lengths are 2.18 Å. All Zr(1)-O(1) bond lengths are 2.12 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Ce(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms.