LiTl4Al4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(4), one O(1), one O(11), one O(2), and one O(9) atom. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(4), one O(6), and one O(8) atom. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form distorted corner-sharing AlO6 square pyramids. The corner-sharing octahedral tilt angles range from 17-34°. In the second Al site, Al(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(9) atom to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Tl(1), one Tl(4), one Al(1), and one Al(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(3), and one Al(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Tl(2), one Tl(3), one Al(2), and one Al(4) atom to form distorted corner-sharing OLiAl2Tl2 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom to form distorted corner-sharing OAl2Tl2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(1), and one Al(2) atom.
LiTl4Al4O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Tl(4), one O(1), one O(11), one O(2), and one O(9) atom. The Li(1)-Tl(4) bond length is 2.38 Å. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(11) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.83 Å. The Li(1)-O(9) bond length is 1.85 Å. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The Tl(1)-O(11) bond length is 2.70 Å. The Tl(1)-O(12) bond length is 2.55 Å. The Tl(1)-O(2) bond length is 2.21 Å. The Tl(1)-O(3) bond length is 2.78 Å. The Tl(1)-O(4) bond length is 2.28 Å. The Tl(1)-O(5) bond length is 2.59 Å. The Tl(1)-O(7) bond length is 2.22 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(7), and one O(9) atom. The Tl(2)-O(12) bond length is 2.22 Å. The Tl(2)-O(2) bond length is 2.40 Å. The Tl(2)-O(3) bond length is 2.25 Å. The Tl(2)-O(5) bond length is 2.21 Å. The Tl(2)-O(7) bond length is 2.51 Å. The Tl(2)-O(9) bond length is 2.42 Å. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom. The Tl(3)-O(1) bond length is 2.26 Å. The Tl(3)-O(10) bond length is 2.29 Å. The Tl(3)-O(3) bond length is 2.74 Å. The Tl(3)-O(6) bond length is 2.40 Å. The Tl(3)-O(8) bond length is 2.64 Å. The Tl(3)-O(9) bond length is 2.31 Å. In the fourth Tl site, Tl(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(10), one O(11), one O(4), one O(6), and one O(8) atom. The Tl(4)-O(1) bond length is 2.29 Å. The Tl(4)-O(10) bond length is 2.30 Å. The Tl(4)-O(11) bond length is 2.39 Å. The Tl(4)-O(4) bond length is 2.31 Å. The Tl(4)-O(6) bond length is 2.27 Å. The Tl(4)-O(8) bond length is 2.29 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form distorted corner-sharing AlO6 square pyramids. The corner-sharing octahedral tilt angles range from 17-34°. The Al(1)-O(1) bond length is 2.55 Å. The Al(1)-O(10) bond length is 2.01 Å. The Al(1)-O(12) bond length is 1.86 Å. The Al(1)-O(3) bond length is 1.91 Å. The Al(1)-O(4) bond length is 2.01 Å. The Al(1)-O(8) bond length is 1.88 Å. In the second Al site, Al(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(9) atom to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. The Al(2)-O(1) bond length is 1.97 Å. The Al(2)-O(11) bond length is 1.90 Å. The Al(2)-O(12) bond length is 1.93 Å. The Al(2)-O(2) bond length is 2.12 Å. The Al(2)-O(5) bond length is 1.90 Å. The Al(2)-O(9) bond length is 2.04 Å. In the third Al site, Al(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. The Al(3)-O(10) bond length is 1.96 Å. The Al(3)-O(3) bond length is 1.98 Å. The Al(3)-O(4) bond length is 1.96 Å. The Al(3)-O(6) bond length is 2.31 Å. The Al(3)-O(7) bond length is 1.90 Å. The Al(3)-O(8) bond length is 1.94 Å. In the fourth Al site, Al(4) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. The Al(4)-O(11) bond length is 1.92 Å. The Al(4)-O(2) bond length is 2.04 Å. The Al(4)-O(5) bond length is 1.89 Å. The Al(4)-O(6) bond length is 2.03 Å. The Al(4)-O(7) bond length is 2.05 Å. The Al(4)-O(9) bond length is 2.02 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Tl(3), one Tl(4), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Tl(1), one Tl(2), one Tl(3), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Tl(1), one Tl(4), one Al(1), and one Al(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(2), and one Al(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(3), and one Al(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(3), and one Al(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Tl(2), one Tl(3), one Al(2), and one Al(4) atom to form distorted corner-sharing OLiAl2Tl2 trigonal bipyramids. In the tenth O site, O(10) is bonded to one Tl(3), one Tl(4), one Al(1), and one Al(3) atom to form distorted corner-sharing OAl2Tl2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Tl(1), one Tl(4), one Al(2), and one Al(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Tl(1), one Tl(2), one Al(1), and one Al(2) atom.