La4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one La(2), and one Ti(3) atom.
La4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. The La(1)-O(1) bond length is 2.60 Å. The La(1)-O(4) bond length is 2.71 Å. The La(1)-O(5) bond length is 2.63 Å. The La(1)-O(6) bond length is 2.37 Å. There is one shorter (2.57 Å) and one longer (3.01 Å) La(1)-O(2) bond length. There is one shorter (2.33 Å) and one longer (2.59 Å) La(1)-O(3) bond length. In the second La site, La(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The La(2)-O(1) bond length is 2.47 Å. The La(2)-O(2) bond length is 2.65 Å. The La(2)-O(3) bond length is 2.59 Å. The La(2)-O(4) bond length is 2.64 Å. The La(2)-O(6) bond length is 2.43 Å. There is one shorter (2.35 Å) and one longer (2.55 Å) La(2)-O(5) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. Both Ti(1)-O(1) bond lengths are 2.00 Å. Both Ti(1)-O(2) bond lengths are 2.02 Å. Both Ti(1)-O(4) bond lengths are 2.01 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. Both Ti(2)-O(1) bond lengths are 2.10 Å. Both Ti(2)-O(3) bond lengths are 1.93 Å. Both Ti(2)-O(5) bond lengths are 1.91 Å. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. Both Ti(3)-O(2) bond lengths are 2.06 Å. Both Ti(3)-O(4) bond lengths are 2.11 Å. Both Ti(3)-O(6) bond lengths are 1.88 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one La(1), one La(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one La(2), and one Ti(3) atom.