Ba5Ce4ZrO15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m 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(8), two equivalent O(1), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(4), three equivalent O(10), and four equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one O(10), two equivalent O(1), two equivalent O(5), two equivalent O(7), and four equivalent O(4) atoms. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form CeO6 octahedra that share  a cornercorner with one Ce(5)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, and corners with three equivalent Ce(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the second Ce site, Ce(2) is bonded to one O(10), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form CeO6 octahedra that share  a cornercorner with one Ce(4)O6 octahedra, corners with two equivalent Ce(5)O6 octahedra, and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. In the third Ce site, Ce(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form CeO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ce(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. In the fourth Ce site, Ce(4) is bonded to one O(6), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 19-24°. In the fifth Ce site, Ce(5) is bonded to two equivalent O(7) and four equivalent O(4) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. Zr(1) is bonded to one O(10), one O(9), two equivalent O(1), and two equivalent O(2) atoms to form ZrO6 octahedra that share  a cornercorner with one Ce(3)O6 octahedra, corners with two equivalent Ce(1)O6 octahedra, and corners with three equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(5), two equivalent Ba(2), one Ce(2), and one Zr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ba(5), one Ce(3), and one Ce(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Ce(2), and one Ce(5) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to three equivalent Ba(3), one Ce(1), and one Ce(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Ce(1), and one Ce(5) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(5), one Ce(2), and one Ce(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(5), one Ce(3), and one Zr(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(4), three equivalent Ba(2), one Ce(2), and one Zr(1) atom.
Ba5Ce4ZrO15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m 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(8), two equivalent O(1), and two equivalent O(3) atoms. The Ba(1)-O(8) bond length is 2.69 Å. Both Ba(1)-O(1) bond lengths are 2.82 Å. Both Ba(1)-O(3) bond lengths are 2.90 Å. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(4), three equivalent O(10), and four equivalent O(2) atoms. The Ba(2)-O(7) bond length is 2.73 Å. Both Ba(2)-O(1) bond lengths are 3.36 Å. Both Ba(2)-O(4) bond lengths are 3.44 Å. There are two shorter (3.15 Å) and one longer (3.43 Å) Ba(2)-O(10) bond length. There are two shorter (2.82 Å) and two longer (2.88 Å) Ba(2)-O(2) bond lengths. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(6) atoms. Both Ba(3)-O(1) bond lengths are 2.84 Å. Both Ba(3)-O(3) bond lengths are 2.83 Å. There is one shorter (2.78 Å) and two longer (3.16 Å) Ba(3)-O(6) bond lengths. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one O(10), two equivalent O(1), two equivalent O(5), two equivalent O(7), and four equivalent O(4) atoms. The Ba(4)-O(10) bond length is 2.76 Å. Both Ba(4)-O(1) bond lengths are 3.35 Å. Both Ba(4)-O(5) bond lengths are 2.82 Å. Both Ba(4)-O(7) bond lengths are 3.15 Å. There are two shorter (2.90 Å) and two longer (3.39 Å) Ba(4)-O(4) bond lengths. In the fifth Ba site, Ba(5) is bonded in a 11-coordinate geometry to one O(9), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms. The Ba(5)-O(9) bond length is 2.72 Å. Both Ba(5)-O(2) bond lengths are 3.34 Å. Both Ba(5)-O(3) bond lengths are 3.42 Å. Both Ba(5)-O(4) bond lengths are 2.83 Å. Both Ba(5)-O(5) bond lengths are 2.91 Å. Both Ba(5)-O(8) bond lengths are 3.15 Å. There are five inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(5) atoms to form CeO6 octahedra that share  a cornercorner with one Ce(5)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, and corners with three equivalent Ce(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. The Ce(1)-O(6) bond length is 2.25 Å. The Ce(1)-O(7) bond length is 2.24 Å. Both Ce(1)-O(1) bond lengths are 2.29 Å. Both Ce(1)-O(5) bond lengths are 2.25 Å. In the second Ce site, Ce(2) is bonded to one O(10), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form CeO6 octahedra that share  a cornercorner with one Ce(4)O6 octahedra, corners with two equivalent Ce(5)O6 octahedra, and corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-24°. The Ce(2)-O(10) bond length is 2.28 Å. The Ce(2)-O(8) bond length is 2.25 Å. Both Ce(2)-O(2) bond lengths are 2.28 Å. Both Ce(2)-O(4) bond lengths are 2.25 Å. In the third Ce site, Ce(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form CeO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ce(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-22°. Both Ce(3)-O(9) bond lengths are 2.32 Å. All Ce(3)-O(3) bond lengths are 2.24 Å. In the fourth Ce site, Ce(4) is bonded to one O(6), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 19-24°. The Ce(4)-O(6) bond length is 2.26 Å. The Ce(4)-O(8) bond length is 2.27 Å. Both Ce(4)-O(3) bond lengths are 2.25 Å. Both Ce(4)-O(5) bond lengths are 2.25 Å. In the fifth Ce site, Ce(5) is bonded to two equivalent O(7) and four equivalent O(4) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 19-25°. Both Ce(5)-O(7) bond lengths are 2.25 Å. All Ce(5)-O(4) bond lengths are 2.26 Å. Zr(1) is bonded to one O(10), one O(9), two equivalent O(1), and two equivalent O(2) atoms to form ZrO6 octahedra that share  a cornercorner with one Ce(3)O6 octahedra, corners with two equivalent Ce(1)O6 octahedra, and corners with three equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. The Zr(1)-O(10) bond length is 2.16 Å. The Zr(1)-O(9) bond length is 2.15 Å. Both Zr(1)-O(1) bond lengths are 2.15 Å. Both Zr(1)-O(2) bond lengths are 2.15 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(5), two equivalent Ba(2), one Ce(2), and one Zr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ba(5), one Ce(3), and one Ce(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(5), two equivalent Ba(4), one Ce(2), and one Ce(5) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(4), one Ba(5), one Ce(1), and one Ce(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to three equivalent Ba(3), one Ce(1), and one Ce(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(4), one Ce(1), and one Ce(5) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(5), one Ce(2), and one Ce(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ba(5), one Ce(3), and one Zr(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(4), three equivalent Ba(2), one Ce(2), and one Zr(1) atom.