BaCaCeHfO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CeO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra and corners with four equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Ce(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(2), and one Hf(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(1), and one Hf(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Ce(2), and one Hf(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(2), and one Hf(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(1), and one Hf(2) atom.
BaCaCeHfO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.85 Å. The Ba(1)-O(4) bond length is 2.88 Å. There is one shorter (2.67 Å) and one longer (2.90 Å) Ba(1)-O(2) bond length. There is one shorter (2.66 Å) and one longer (2.94 Å) Ba(1)-O(3) bond length. There is one shorter (2.92 Å) and one longer (3.23 Å) Ba(1)-O(5) bond length. There is one shorter (2.70 Å) and one longer (3.35 Å) Ba(1)-O(6) bond length. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Ca(1)-O(1) bond length is 2.47 Å. The Ca(1)-O(2) bond length is 2.94 Å. The Ca(1)-O(3) bond length is 2.93 Å. The Ca(1)-O(5) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.45 Å. There is one shorter (2.46 Å) and one longer (3.02 Å) Ca(1)-O(4) bond length. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. Both Ce(1)-O(1) bond lengths are 2.29 Å. Both Ce(1)-O(3) bond lengths are 2.23 Å. Both Ce(1)-O(6) bond lengths are 2.27 Å. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CeO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. Both Ce(2)-O(2) bond lengths are 2.23 Å. Both Ce(2)-O(4) bond lengths are 2.29 Å. Both Ce(2)-O(5) bond lengths are 2.29 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. Both Hf(1)-O(1) bond lengths are 2.12 Å. Both Hf(1)-O(3) bond lengths are 2.09 Å. Both Hf(1)-O(5) bond lengths are 2.13 Å. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra and corners with four equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. Both Hf(2)-O(2) bond lengths are 2.08 Å. Both Hf(2)-O(4) bond lengths are 2.13 Å. Both Hf(2)-O(6) bond lengths are 2.10 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Ce(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(2), and one Hf(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(1), and one Hf(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Ce(2), and one Hf(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(2), and one Hf(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(1), and one Hf(2) atom.