MgLa4Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-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 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), 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 24-25°. 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 TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. 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 TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. 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 5-coordinate geometry to one Mg(1), one La(2), two equivalent La(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one La(1), two equivalent La(2), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one La(2), and one Ti(3) atom.
MgLa4Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form MgO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. Both Mg(1)-O(3) bond lengths are 2.09 Å. Both Mg(1)-O(5) bond lengths are 2.11 Å. Both Mg(1)-O(6) bond lengths are 2.08 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-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 2.55 Å. The La(1)-O(4) bond length is 2.68 Å. The La(1)-O(5) bond length is 2.71 Å. The La(1)-O(6) bond length is 2.40 Å. There is one shorter (2.51 Å) and one longer (2.83 Å) La(1)-O(2) bond length. There is one shorter (2.40 Å) and one longer (2.75 Å) La(1)-O(3) bond length. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. The La(2)-O(1) bond length is 2.44 Å. The La(2)-O(2) bond length is 2.68 Å. The La(2)-O(3) bond length is 2.69 Å. The La(2)-O(6) bond length is 2.51 Å. There is one shorter (2.51 Å) and one longer (2.83 Å) La(2)-O(4) bond length. There is one shorter (2.41 Å) and one longer (2.72 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 24-25°. Both Ti(1)-O(1) bond lengths are 2.04 Å. Both Ti(1)-O(2) bond lengths are 2.04 Å. Both Ti(1)-O(4) bond lengths are 2.04 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 TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. Both Ti(2)-O(1) bond lengths are 2.02 Å. Both Ti(2)-O(3) bond lengths are 2.01 Å. Both Ti(2)-O(5) bond lengths are 2.00 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 TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. Both Ti(3)-O(2) bond lengths are 2.03 Å. Both Ti(3)-O(4) bond lengths are 2.04 Å. Both Ti(3)-O(6) bond lengths are 2.00 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 5-coordinate geometry to one Mg(1), one La(2), two equivalent La(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), one La(1), two equivalent La(2), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one La(1), one La(2), and one Ti(3) atom.