Na5Ce3Ti6Nb2O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(23), one O(3), and one O(6) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(24), one O(4), one O(5), and two equivalent O(12) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(14), one O(19), one O(20), one O(7), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(21), one O(22), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(12), one O(17), one O(18), one O(4), one O(5), and two equivalent O(24) atoms. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(16), one O(3), and one O(6) atom. In the second Ce site, Ce(2) is bonded in a 5-coordinate geometry to one O(1), one O(19), one O(20), one O(7), and one O(8) atom. In the third Ce site, Ce(3) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(21), one O(22), and one O(9) atom. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(15), one O(2), one O(22), one O(23), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the second Ti site, Ti(2) is bonded to one O(1), one O(16), one O(20), one O(23), one O(3), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. In the third Ti site, Ti(3) is bonded to one O(1), one O(17), one O(19), one O(24), one O(4), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-30°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(14), one O(16), one O(20), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(13), one O(18), one O(21), one O(5), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-28°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(11), one O(13), one O(15), one O(22), and one O(6) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(18), one O(2), one O(21), one O(24), one O(5), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and corners with four equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-28°. In the second Nb site, Nb(2) is bonded to one O(12), one O(14), one O(17), one O(19), one O(4), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-28°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ce(2), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ce(3), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(2), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(3), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(5), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(1), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(3), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(2), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(5), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(1), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ce(1), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(5), two equivalent Na(2), one Ti(5), and one Nb(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(4), one Ti(5), and one Ti(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Ti(4), and one Nb(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(1), and one Ti(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(2), and one Ti(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(3), and one Nb(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(5), and one Nb(1) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(3), and one Nb(2) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(2), and one Ti(4) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(5), and one Nb(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(1), and one Ti(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Ti(2) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(5), one Ti(3), and one Nb(1) atom.
Na5Ce3Ti6Nb2O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(23), one O(3), and one O(6) atom. The Na(1)-O(15) bond length is 2.55 Å. The Na(1)-O(16) bond length is 2.53 Å. The Na(1)-O(23) bond length is 2.38 Å. The Na(1)-O(3) bond length is 2.48 Å. The Na(1)-O(6) bond length is 2.50 Å. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(17), one O(18), one O(24), one O(4), one O(5), and two equivalent O(12) atoms. The Na(2)-O(17) bond length is 2.53 Å. The Na(2)-O(18) bond length is 2.55 Å. The Na(2)-O(24) bond length is 2.40 Å. The Na(2)-O(4) bond length is 2.50 Å. The Na(2)-O(5) bond length is 2.50 Å. There is one shorter (2.80 Å) and one longer (2.85 Å) Na(2)-O(12) bond length. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(14), one O(19), one O(20), one O(7), and one O(8) atom. The Na(3)-O(14) bond length is 2.39 Å. The Na(3)-O(19) bond length is 2.50 Å. The Na(3)-O(20) bond length is 2.56 Å. The Na(3)-O(7) bond length is 2.47 Å. The Na(3)-O(8) bond length is 2.51 Å. In the fourth Na site, Na(4) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(21), one O(22), and one O(9) atom. The Na(4)-O(10) bond length is 2.50 Å. The Na(4)-O(13) bond length is 2.40 Å. The Na(4)-O(21) bond length is 2.52 Å. The Na(4)-O(22) bond length is 2.55 Å. The Na(4)-O(9) bond length is 2.48 Å. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(12), one O(17), one O(18), one O(4), one O(5), and two equivalent O(24) atoms. The Na(5)-O(12) bond length is 2.38 Å. The Na(5)-O(17) bond length is 2.55 Å. The Na(5)-O(18) bond length is 2.51 Å. The Na(5)-O(4) bond length is 2.61 Å. The Na(5)-O(5) bond length is 2.58 Å. There is one shorter (2.79 Å) and one longer (2.85 Å) Na(5)-O(24) bond length. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(16), one O(3), and one O(6) atom. The Ce(1)-O(11) bond length is 2.31 Å. The Ce(1)-O(15) bond length is 2.43 Å. The Ce(1)-O(16) bond length is 2.43 Å. The Ce(1)-O(3) bond length is 2.45 Å. The Ce(1)-O(6) bond length is 2.46 Å. In the second Ce site, Ce(2) is bonded in a 5-coordinate geometry to one O(1), one O(19), one O(20), one O(7), and one O(8) atom. The Ce(2)-O(1) bond length is 2.32 Å. The Ce(2)-O(19) bond length is 2.44 Å. The Ce(2)-O(20) bond length is 2.44 Å. The Ce(2)-O(7) bond length is 2.44 Å. The Ce(2)-O(8) bond length is 2.48 Å. In the third Ce site, Ce(3) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(21), one O(22), and one O(9) atom. The Ce(3)-O(10) bond length is 2.47 Å. The Ce(3)-O(2) bond length is 2.31 Å. The Ce(3)-O(21) bond length is 2.44 Å. The Ce(3)-O(22) bond length is 2.44 Å. The Ce(3)-O(9) bond length is 2.44 Å. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(15), one O(2), one O(22), one O(23), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. The Ti(1)-O(10) bond length is 1.98 Å. The Ti(1)-O(15) bond length is 1.99 Å. The Ti(1)-O(2) bond length is 1.98 Å. The Ti(1)-O(22) bond length is 1.97 Å. The Ti(1)-O(23) bond length is 1.95 Å. The Ti(1)-O(6) bond length is 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(16), one O(20), one O(23), one O(3), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. The Ti(2)-O(1) bond length is 2.01 Å. The Ti(2)-O(16) bond length is 2.00 Å. The Ti(2)-O(20) bond length is 1.95 Å. The Ti(2)-O(23) bond length is 1.94 Å. The Ti(2)-O(3) bond length is 2.01 Å. The Ti(2)-O(8) bond length is 1.96 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(17), one O(19), one O(24), one O(4), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Nb(1)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-30°. The Ti(3)-O(1) bond length is 1.98 Å. The Ti(3)-O(17) bond length is 1.97 Å. The Ti(3)-O(19) bond length is 1.96 Å. The Ti(3)-O(24) bond length is 2.01 Å. The Ti(3)-O(4) bond length is 1.97 Å. The Ti(3)-O(7) bond length is 1.95 Å. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(14), one O(16), one O(20), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. The Ti(4)-O(11) bond length is 2.04 Å. The Ti(4)-O(14) bond length is 1.90 Å. The Ti(4)-O(16) bond length is 1.97 Å. The Ti(4)-O(20) bond length is 2.01 Å. The Ti(4)-O(3) bond length is 1.97 Å. The Ti(4)-O(8) bond length is 2.00 Å. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(13), one O(18), one O(21), one O(5), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Nb(2)O6 octahedra, and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-28°. The Ti(5)-O(12) bond length is 2.05 Å. The Ti(5)-O(13) bond length is 1.94 Å. The Ti(5)-O(18) bond length is 1.94 Å. The Ti(5)-O(21) bond length is 1.98 Å. The Ti(5)-O(5) bond length is 1.95 Å. The Ti(5)-O(9) bond length is 1.99 Å. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(11), one O(13), one O(15), one O(22), and one O(6) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-31°. The Ti(6)-O(10) bond length is 1.99 Å. The Ti(6)-O(11) bond length is 1.99 Å. The Ti(6)-O(13) bond length is 1.97 Å. The Ti(6)-O(15) bond length is 1.98 Å. The Ti(6)-O(22) bond length is 1.99 Å. The Ti(6)-O(6) bond length is 1.98 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(18), one O(2), one O(21), one O(24), one O(5), and one O(9) atom to form NbO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and corners with four equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-28°. The Nb(1)-O(18) bond length is 1.98 Å. The Nb(1)-O(2) bond length is 2.15 Å. The Nb(1)-O(21) bond length is 2.03 Å. The Nb(1)-O(24) bond length is 1.93 Å. The Nb(1)-O(5) bond length is 1.99 Å. The Nb(1)-O(9) bond length is 2.03 Å. In the second Nb site, Nb(2) is bonded to one O(12), one O(14), one O(17), one O(19), one O(4), and one O(7) atom to form NbO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-28°. The Nb(2)-O(12) bond length is 1.92 Å. The Nb(2)-O(14) bond length is 2.14 Å. The Nb(2)-O(17) bond length is 1.96 Å. The Nb(2)-O(19) bond length is 2.05 Å. The Nb(2)-O(4) bond length is 1.98 Å. The Nb(2)-O(7) bond length is 2.06 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ce(2), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ce(3), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(2), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(3), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(5), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(1), and one Ti(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(3), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(2), and one Ti(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(5), and one Nb(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(1), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ce(1), one Ti(4), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(5), two equivalent Na(2), one Ti(5), and one Nb(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(4), one Ti(5), and one Ti(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Ti(4), and one Nb(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(1), and one Ti(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Ce(1), one Ti(2), and one Ti(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(3), and one Nb(2) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(2), one Na(5), one Ti(5), and one Nb(1) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(3), and one Nb(2) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(3), one Ce(2), one Ti(2), and one Ti(4) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(5), and one Nb(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(4), one Ce(3), one Ti(1), and one Ti(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one Ti(2) atom. In the twenty-fourth O site, O(24) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(5), one Ti(3), and one Nb(1) atom.