Ba5Ce4ZrO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(4), one O(6), and one O(7) atom. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(6), one O(7), two equivalent O(12), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(10), one O(14), one O(5), three equivalent O(15), three equivalent O(3), and three equivalent O(8) atoms. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(4), and one O(9) atom. In the fifth Ba site, Ba(5) is bonded in a 12-coordinate geometry to one O(11), one O(15), one O(3), one O(4), one O(8), one O(9), two equivalent O(10), two equivalent O(14), and two equivalent O(5) atoms. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(5), and one O(9) atom to form CeO6 octahedra that share corners with three equivalent Ce(4)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. In the second Ce site, Ce(2) is bonded to one O(1), one O(12), one O(13), one O(2), one O(6), and one O(7) atom to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. In the third Ce site, Ce(3) is bonded to two equivalent O(15), two equivalent O(3), and two equivalent O(8) atoms to form CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. In the fourth Ce site, Ce(4) is bonded to one O(1), one O(11), one O(13), one O(4), one O(6), and one O(9) atom to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the fifth Ce site, Ce(5) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. Zr(1) is bonded to one O(10), one O(14), one O(15), one O(3), one O(5), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent Ce(1)O6 octahedra and corners with three equivalent Ce(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ce(2), and one Ce(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ce(2), and one Ce(5) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(5), three equivalent Ba(3), one Ce(3), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(5), one Ce(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(2), and one Ce(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(2), and one Ce(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(5), three equivalent Ba(3), one Ce(3), and one Zr(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(5), one Ce(1), and one Zr(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ce(2), and one Ce(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(1), one Ce(2), and one Ce(4) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(5), one Ce(1), and one Zr(1) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ba(5), three equivalent Ba(3), one Ce(3), and one Zr(1) atom.
Ba5Ce4ZrO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(4), one O(6), and one O(7) atom. The Ba(1)-O(1) bond length is 2.85 Å. The Ba(1)-O(11) bond length is 3.14 Å. The Ba(1)-O(12) bond length is 3.17 Å. The Ba(1)-O(13) bond length is 2.71 Å. The Ba(1)-O(4) bond length is 2.86 Å. The Ba(1)-O(6) bond length is 2.85 Å. The Ba(1)-O(7) bond length is 2.87 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(6), one O(7), two equivalent O(12), and two equivalent O(2) atoms. The Ba(2)-O(6) bond length is 2.85 Å. The Ba(2)-O(7) bond length is 2.85 Å. There is one shorter (2.71 Å) and one longer (3.15 Å) Ba(2)-O(12) bond length. Both Ba(2)-O(2) bond lengths are 2.85 Å. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(10), one O(14), one O(5), three equivalent O(15), three equivalent O(3), and three equivalent O(8) atoms. The Ba(3)-O(10) bond length is 3.36 Å. The Ba(3)-O(14) bond length is 3.15 Å. The Ba(3)-O(5) bond length is 2.91 Å. There are a spread of Ba(3)-O(15) bond distances ranging from 2.79-3.48 Å. There are a spread of Ba(3)-O(3) bond distances ranging from 2.90-3.35 Å. There are a spread of Ba(3)-O(8) bond distances ranging from 2.88-3.33 Å. In the fourth Ba site, Ba(4) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(14), one O(4), and one O(9) atom. The Ba(4)-O(1) bond length is 2.91 Å. The Ba(4)-O(10) bond length is 2.85 Å. The Ba(4)-O(11) bond length is 2.73 Å. The Ba(4)-O(14) bond length is 3.10 Å. The Ba(4)-O(4) bond length is 2.87 Å. The Ba(4)-O(9) bond length is 2.86 Å. In the fifth Ba site, Ba(5) is bonded in a 12-coordinate geometry to one O(11), one O(15), one O(3), one O(4), one O(8), one O(9), two equivalent O(10), two equivalent O(14), and two equivalent O(5) atoms. The Ba(5)-O(11) bond length is 3.19 Å. The Ba(5)-O(15) bond length is 3.09 Å. The Ba(5)-O(3) bond length is 2.86 Å. The Ba(5)-O(4) bond length is 3.42 Å. The Ba(5)-O(8) bond length is 3.30 Å. The Ba(5)-O(9) bond length is 2.90 Å. There is one shorter (2.90 Å) and one longer (3.34 Å) Ba(5)-O(10) bond length. There is one shorter (2.78 Å) and one longer (3.50 Å) Ba(5)-O(14) bond length. There is one shorter (2.88 Å) and one longer (3.36 Å) Ba(5)-O(5) bond length. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one O(10), one O(11), one O(14), one O(4), one O(5), and one O(9) atom to form CeO6 octahedra that share corners with three equivalent Ce(4)O6 octahedra and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-23°. The Ce(1)-O(10) bond length is 2.28 Å. The Ce(1)-O(11) bond length is 2.25 Å. The Ce(1)-O(14) bond length is 2.29 Å. The Ce(1)-O(4) bond length is 2.25 Å. The Ce(1)-O(5) bond length is 2.28 Å. The Ce(1)-O(9) bond length is 2.24 Å. In the second Ce site, Ce(2) is bonded to one O(1), one O(12), one O(13), one O(2), one O(6), and one O(7) atom to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. The Ce(2)-O(1) bond length is 2.24 Å. The Ce(2)-O(12) bond length is 2.25 Å. The Ce(2)-O(13) bond length is 2.25 Å. The Ce(2)-O(2) bond length is 2.24 Å. The Ce(2)-O(6) bond length is 2.24 Å. The Ce(2)-O(7) bond length is 2.24 Å. In the third Ce site, Ce(3) is bonded to two equivalent O(15), two equivalent O(3), and two equivalent O(8) atoms to form CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. Both Ce(3)-O(15) bond lengths are 2.28 Å. Both Ce(3)-O(3) bond lengths are 2.28 Å. Both Ce(3)-O(8) bond lengths are 2.28 Å. In the fourth Ce site, Ce(4) is bonded to one O(1), one O(11), one O(13), one O(4), one O(6), and one O(9) atom to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. The Ce(4)-O(1) bond length is 2.24 Å. The Ce(4)-O(11) bond length is 2.26 Å. The Ce(4)-O(13) bond length is 2.25 Å. The Ce(4)-O(4) bond length is 2.26 Å. The Ce(4)-O(6) bond length is 2.24 Å. The Ce(4)-O(9) bond length is 2.25 Å. In the fifth Ce site, Ce(5) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. Both Ce(5)-O(12) bond lengths are 2.25 Å. Both Ce(5)-O(2) bond lengths are 2.24 Å. Both Ce(5)-O(7) bond lengths are 2.24 Å. Zr(1) is bonded to one O(10), one O(14), one O(15), one O(3), one O(5), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent Ce(1)O6 octahedra and corners with three equivalent Ce(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. The Zr(1)-O(10) bond length is 2.15 Å. The Zr(1)-O(14) bond length is 2.14 Å. The Zr(1)-O(15) bond length is 2.16 Å. The Zr(1)-O(3) bond length is 2.16 Å. The Zr(1)-O(5) bond length is 2.14 Å. The Zr(1)-O(8) bond length is 2.16 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ce(2), and one Ce(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Ce(2), and one Ce(5) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(5), three equivalent Ba(3), one Ce(3), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(5), one Ce(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(2), and one Ce(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(2), and one Ce(5) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(5), three equivalent Ba(3), one Ce(3), and one Zr(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(5), one Ce(1), and one Zr(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ce(2), and one Ce(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ba(1), one Ce(2), and one Ce(4) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(5), one Ce(1), and one Zr(1) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ba(5), three equivalent Ba(3), one Ce(3), and one Zr(1) atom.