La2Ti3CuO10 crystallizes in the tetragonal I-4m2 space group. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted OLa2Ti2 trigonal pyramids that share corners with four equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, and faces with two equivalent O(4)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth O site, O(4) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form distorted OLa4Ti2 octahedra that share corners with five equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, edges with four equivalent O(4)La4Ti2 octahedra, and faces with two equivalent O(3)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms.
La2Ti3CuO10 crystallizes in the tetragonal I-4m2 space group. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. Both La(1)-O(2) bond lengths are 2.55 Å. Both La(1)-O(3) bond lengths are 2.51 Å. All La(1)-O(4) bond lengths are 2.73 Å. All La(1)-O(5) bond lengths are 2.92 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Ti(1)-O(1) bond length is 1.81 Å. The Ti(1)-O(4) bond length is 2.32 Å. Both Ti(1)-O(2) bond lengths are 1.97 Å. Both Ti(1)-O(3) bond lengths are 1.98 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ti(2)-O(4) bond lengths are 1.95 Å. All Ti(2)-O(5) bond lengths are 1.92 Å. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. All Cu(1)-O(1) bond lengths are 2.01 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted OLa2Ti2 trigonal pyramids that share corners with four equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, and faces with two equivalent O(4)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth O site, O(4) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form distorted OLa4Ti2 octahedra that share corners with five equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, edges with four equivalent O(4)La4Ti2 octahedra, and faces with two equivalent O(3)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms.