La4Ti3O12 crystallizes in the trigonal R-3 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(1), and one Ti(2) atom.
La4Ti3O12 crystallizes in the trigonal R-3 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are three shorter (2.42 Å) and three longer (2.61 Å) La(1)-O(1) bond lengths. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. All La(2)-O(1) bond lengths are 2.60 Å. There are three shorter (2.45 Å) and three longer (2.84 Å) La(2)-O(2) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ti(1)-O(2) bond lengths are 1.98 Å. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ti(2)-O(1) bond lengths are 1.88 Å. All Ti(2)-O(2) bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(2), one Ti(1), and one Ti(2) atom.