La3LiTi4O12 crystallizes in the tetragonal I4/mmm space group. The structure consists of two 7439-93-2 atoms inside a La3Ti4O12 framework. In the La3Ti4O12 framework, there are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra,  a faceface with one La(2)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. In the second La site, La(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one La(2), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms.
La3LiTi4O12 crystallizes in the tetragonal I4/mmm space group. The structure consists of two 7439-93-2 atoms inside a La3Ti4O12 framework. In the La3Ti4O12 framework, there are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra,  a faceface with one La(2)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All La(1)-O(3) bond lengths are 2.78 Å. There are four shorter (2.74 Å) and four longer (2.76 Å) La(1)-O(2) bond lengths. In the second La site, La(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(2)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All La(2)-O(1) bond lengths are 2.78 Å. All La(2)-O(2) bond lengths are 2.79 Å. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent La(2)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Ti(1)-O(1) bond length is 1.93 Å. The Ti(1)-O(3) bond length is 2.01 Å. All Ti(1)-O(2) bond lengths are 1.97 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent La(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one La(2), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms.