Na2LiLa3Ti6O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(3), one O(6), one O(7), one O(9), and two equivalent O(15) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(17), one O(2), one O(3), one O(5), and two equivalent O(14) atoms. Li(1) is bonded in a distorted pentagonal planar geometry to one O(16), one O(18), one O(2), one O(4), and one O(8) atom. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(16), one O(17), one O(18), one O(2), one O(3), one O(8), two equivalent O(14), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(13), one O(16), one O(18), one O(2), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(17), one O(3), one O(6), one O(7), two equivalent O(15), and two equivalent O(9) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(13), one O(15), one O(4), one O(6), and one O(7) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. In the second Ti site, Ti(2) is bonded to one O(16), one O(18), one O(2), one O(4), one O(5), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-28°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(17), one O(3), one O(5), and one O(9) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(13), one O(6), one O(7), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(14), one O(16), one O(18), one O(2), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-28°. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(11), one O(14), one O(15), one O(17), and one O(3) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(2), one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), two equivalent La(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), two equivalent La(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(3), one Ti(3), and one Ti(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the thirteenth O site, O(13) is bonded in a distorted linear geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to two equivalent Na(2), two equivalent La(1), one Ti(5), and one Ti(6) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to two equivalent Na(1), two equivalent La(3), one Ti(1), and one Ti(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom.
Na2LiLa3Ti6O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(3), one O(6), one O(7), one O(9), and two equivalent O(15) atoms. The Na(1)-O(12) bond length is 2.41 Å. The Na(1)-O(13) bond length is 2.83 Å. The Na(1)-O(3) bond length is 2.80 Å. The Na(1)-O(6) bond length is 2.48 Å. The Na(1)-O(7) bond length is 2.60 Å. The Na(1)-O(9) bond length is 2.37 Å. There is one shorter (2.70 Å) and one longer (2.86 Å) Na(1)-O(15) bond length. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(17), one O(2), one O(3), one O(5), and two equivalent O(14) atoms. The Na(2)-O(1) bond length is 2.90 Å. The Na(2)-O(11) bond length is 2.37 Å. The Na(2)-O(17) bond length is 2.41 Å. The Na(2)-O(2) bond length is 2.82 Å. The Na(2)-O(3) bond length is 2.59 Å. The Na(2)-O(5) bond length is 2.39 Å. There is one shorter (2.73 Å) and one longer (2.85 Å) Na(2)-O(14) bond length. Li(1) is bonded in a distorted pentagonal planar geometry to one O(16), one O(18), one O(2), one O(4), and one O(8) atom. The Li(1)-O(16) bond length is 2.17 Å. The Li(1)-O(18) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(4) bond length is 2.39 Å. The Li(1)-O(8) bond length is 2.45 Å. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(16), one O(17), one O(18), one O(2), one O(3), one O(8), two equivalent O(14), and two equivalent O(5) atoms. The La(1)-O(1) bond length is 2.64 Å. The La(1)-O(11) bond length is 2.47 Å. The La(1)-O(16) bond length is 3.12 Å. The La(1)-O(17) bond length is 2.41 Å. The La(1)-O(18) bond length is 3.19 Å. The La(1)-O(2) bond length is 2.81 Å. The La(1)-O(3) bond length is 2.84 Å. The La(1)-O(8) bond length is 2.57 Å. There is one shorter (2.41 Å) and one longer (3.10 Å) La(1)-O(14) bond length. There is one shorter (2.69 Å) and one longer (2.86 Å) La(1)-O(5) bond length. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(12), one O(13), one O(16), one O(18), one O(2), one O(6), one O(7), one O(8), two equivalent O(10), and two equivalent O(4) atoms. The La(2)-O(12) bond length is 3.12 Å. The La(2)-O(13) bond length is 2.78 Å. The La(2)-O(16) bond length is 2.46 Å. The La(2)-O(18) bond length is 2.53 Å. The La(2)-O(2) bond length is 2.92 Å. The La(2)-O(6) bond length is 3.16 Å. The La(2)-O(7) bond length is 2.47 Å. The La(2)-O(8) bond length is 2.67 Å. There is one shorter (2.41 Å) and one longer (3.09 Å) La(2)-O(10) bond length. There is one shorter (2.73 Å) and one longer (2.84 Å) La(2)-O(4) bond length. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(17), one O(3), one O(6), one O(7), two equivalent O(15), and two equivalent O(9) atoms. The La(3)-O(1) bond length is 2.54 Å. The La(3)-O(11) bond length is 3.19 Å. The La(3)-O(12) bond length is 2.44 Å. The La(3)-O(13) bond length is 2.68 Å. The La(3)-O(17) bond length is 3.18 Å. The La(3)-O(3) bond length is 2.83 Å. The La(3)-O(6) bond length is 2.38 Å. The La(3)-O(7) bond length is 3.00 Å. There is one shorter (2.45 Å) and one longer (3.07 Å) La(3)-O(15) bond length. There is one shorter (2.70 Å) and one longer (2.86 Å) La(3)-O(9) bond length. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(12), one O(13), one O(15), one O(4), one O(6), and one O(7) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. The Ti(1)-O(12) bond length is 1.96 Å. The Ti(1)-O(13) bond length is 1.89 Å. The Ti(1)-O(15) bond length is 2.25 Å. The Ti(1)-O(4) bond length is 1.83 Å. The Ti(1)-O(6) bond length is 2.07 Å. The Ti(1)-O(7) bond length is 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(16), one O(18), one O(2), one O(4), one O(5), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-28°. The Ti(2)-O(16) bond length is 1.96 Å. The Ti(2)-O(18) bond length is 2.03 Å. The Ti(2)-O(2) bond length is 1.91 Å. The Ti(2)-O(4) bond length is 2.20 Å. The Ti(2)-O(5) bond length is 1.83 Å. The Ti(2)-O(8) bond length is 2.00 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(17), one O(3), one O(5), and one O(9) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. The Ti(3)-O(1) bond length is 1.98 Å. The Ti(3)-O(11) bond length is 2.08 Å. The Ti(3)-O(17) bond length is 1.98 Å. The Ti(3)-O(3) bond length is 1.87 Å. The Ti(3)-O(5) bond length is 2.24 Å. The Ti(3)-O(9) bond length is 1.82 Å. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(13), one O(6), one O(7), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-29°. The Ti(4)-O(10) bond length is 1.83 Å. The Ti(4)-O(12) bond length is 1.99 Å. The Ti(4)-O(13) bond length is 2.04 Å. The Ti(4)-O(6) bond length is 1.91 Å. The Ti(4)-O(7) bond length is 1.96 Å. The Ti(4)-O(9) bond length is 2.23 Å. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(14), one O(16), one O(18), one O(2), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-28°. The Ti(5)-O(10) bond length is 2.18 Å. The Ti(5)-O(14) bond length is 1.84 Å. The Ti(5)-O(16) bond length is 1.99 Å. The Ti(5)-O(18) bond length is 1.92 Å. The Ti(5)-O(2) bond length is 2.01 Å. The Ti(5)-O(8) bond length is 1.97 Å. In the sixth Ti site, Ti(6) is bonded to one O(1), one O(11), one O(14), one O(15), one O(17), and one O(3) atom to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. The Ti(6)-O(1) bond length is 1.99 Å. The Ti(6)-O(11) bond length is 1.89 Å. The Ti(6)-O(14) bond length is 2.24 Å. The Ti(6)-O(15) bond length is 1.83 Å. The Ti(6)-O(17) bond length is 1.97 Å. The Ti(6)-O(3) bond length is 2.05 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(2), one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), two equivalent La(2), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Na(2), two equivalent La(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), two equivalent La(3), one Ti(3), and one Ti(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the thirteenth O site, O(13) is bonded in a distorted linear geometry to one Na(1), one La(2), one La(3), one Ti(1), and one Ti(4) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to two equivalent Na(2), two equivalent La(1), one Ti(5), and one Ti(6) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to two equivalent Na(1), two equivalent La(3), one Ti(1), and one Ti(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one La(1), one La(3), one Ti(3), and one Ti(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one La(1), one La(2), one Ti(2), and one Ti(5) atom.