La3Ti2N3O4 crystallizes in the tetragonal I-4m2 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to four equivalent N(1), four equivalent N(2), and four equivalent O(2) atoms to form LaN8O4 cuboctahedra that share corners with four equivalent La(1)N8O4 cuboctahedra, faces with four equivalent La(1)N8O4 cuboctahedra, and faces with eight equivalent Ti(1)N3O3 octahedra. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. In the third La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. In the fourth La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. Ti(1) is bonded to one N(1), two equivalent N(2), one O(1), and two equivalent O(2) atoms to form TiN3O3 octahedra that share corners with five equivalent Ti(1)N3O3 octahedra and faces with four equivalent La(1)N8O4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms to form distorted NLa4Ti2 octahedra that share corners with six equivalent N(2)La4Ti2 octahedra, corners with six equivalent O(1)La5Ti octahedra, edges with two equivalent N(2)La4Ti2 octahedra, and faces with two equivalent O(1)La5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five La(2,2) and one Ti(1) atom to form distorted OLa5Ti octahedra that share corners with four equivalent O(1)La5Ti octahedra, corners with six equivalent N(2)La4Ti2 octahedra, edges with eight equivalent O(1)La5Ti octahedra, and faces with two equivalent N(2)La4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms.
La3Ti2N3O4 crystallizes in the tetragonal I-4m2 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to four equivalent N(1), four equivalent N(2), and four equivalent O(2) atoms to form LaN8O4 cuboctahedra that share corners with four equivalent La(1)N8O4 cuboctahedra, faces with four equivalent La(1)N8O4 cuboctahedra, and faces with eight equivalent Ti(1)N3O3 octahedra. All La(1)-N(1) bond lengths are 2.80 Å. All La(1)-N(2) bond lengths are 2.87 Å. All La(1)-O(2) bond lengths are 2.94 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. Both La(2)-N(2) bond lengths are 2.61 Å. Both La(2)-O(2) bond lengths are 2.55 Å. There is one shorter (2.34 Å) and four longer (2.84 Å) La(2)-O(1) bond lengths. In the third La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. Both La(2)-N(2) bond lengths are 2.61 Å. Both La(2)-O(2) bond lengths are 2.55 Å. There is one shorter (2.34 Å) and four longer (2.84 Å) La(2)-O(1) bond lengths. In the fourth La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. Both La(2)-N(2) bond lengths are 2.61 Å. Both La(2)-O(2) bond lengths are 2.55 Å. There is one shorter (2.34 Å) and four longer (2.84 Å) La(2)-O(1) bond lengths. Ti(1) is bonded to one N(1), two equivalent N(2), one O(1), and two equivalent O(2) atoms to form TiN3O3 octahedra that share corners with five equivalent Ti(1)N3O3 octahedra and faces with four equivalent La(1)N8O4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. The Ti(1)-N(1) bond length is 1.94 Å. Both Ti(1)-N(2) bond lengths are 1.98 Å. The Ti(1)-O(1) bond length is 2.32 Å. Both Ti(1)-O(2) bond lengths are 1.99 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms to form distorted NLa4Ti2 octahedra that share corners with six equivalent N(2)La4Ti2 octahedra, corners with six equivalent O(1)La5Ti octahedra, edges with two equivalent N(2)La4Ti2 octahedra, and faces with two equivalent O(1)La5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five La(2,2) and one Ti(1) atom to form distorted OLa5Ti octahedra that share corners with four equivalent O(1)La5Ti octahedra, corners with six equivalent N(2)La4Ti2 octahedra, edges with eight equivalent O(1)La5Ti octahedra, and faces with two equivalent N(2)La4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms.