Ca2MgLa2Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(8) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. Mg(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(9) atom. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), one O(9), and two equivalent O(3) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom 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 23-26°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom 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 23-27°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Ti(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one La(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Mg(1), one La(2), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Mg(1), one La(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Mg(1), one La(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Ti(1), and one Ti(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), one La(1), one La(2), and one Ti(3) atom.
Ca2MgLa2Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(8) atom. The Ca(1)-O(1) bond length is 2.55 Å. The Ca(1)-O(10) bond length is 2.85 Å. The Ca(1)-O(11) bond length is 2.67 Å. The Ca(1)-O(12) bond length is 2.38 Å. The Ca(1)-O(2) bond length is 2.37 Å. The Ca(1)-O(5) bond length is 2.61 Å. The Ca(1)-O(6) bond length is 2.47 Å. The Ca(1)-O(8) bond length is 2.71 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Ca(2)-O(10) bond length is 2.64 Å. The Ca(2)-O(11) bond length is 2.86 Å. The Ca(2)-O(3) bond length is 2.39 Å. The Ca(2)-O(4) bond length is 2.53 Å. The Ca(2)-O(5) bond length is 2.72 Å. The Ca(2)-O(7) bond length is 2.47 Å. The Ca(2)-O(8) bond length is 2.60 Å. The Ca(2)-O(9) bond length is 2.38 Å. Mg(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. The Mg(1)-O(12) bond length is 2.07 Å. The Mg(1)-O(2) bond length is 2.09 Å. The Mg(1)-O(4) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 2.06 Å. The Mg(1)-O(8) bond length is 2.05 Å. The Mg(1)-O(9) bond length is 2.08 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(9) atom. The La(1)-O(1) bond length is 2.42 Å. The La(1)-O(11) bond length is 2.50 Å. The La(1)-O(12) bond length is 2.60 Å. The La(1)-O(2) bond length is 2.56 Å. The La(1)-O(5) bond length is 2.38 Å. The La(1)-O(6) bond length is 2.68 Å. The La(1)-O(7) bond length is 2.88 Å. The La(1)-O(9) bond length is 2.71 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(4), one O(6), one O(7), one O(8), one O(9), and two equivalent O(3) atoms. The La(2)-O(10) bond length is 2.50 Å. The La(2)-O(12) bond length is 2.71 Å. The La(2)-O(4) bond length is 2.38 Å. The La(2)-O(6) bond length is 2.88 Å. The La(2)-O(7) bond length is 2.72 Å. The La(2)-O(8) bond length is 2.38 Å. The La(2)-O(9) bond length is 2.64 Å. There is one shorter (2.62 Å) and one longer (3.03 Å) La(2)-O(3) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 23-27°. The Ti(1)-O(1) bond length is 1.98 Å. The Ti(1)-O(10) bond length is 1.98 Å. The Ti(1)-O(11) bond length is 1.99 Å. The Ti(1)-O(3) bond length is 1.97 Å. The Ti(1)-O(6) bond length is 1.99 Å. The Ti(1)-O(7) bond length is 1.98 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom 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 23-26°. The Ti(2)-O(10) bond length is 2.01 Å. The Ti(2)-O(11) bond length is 2.01 Å. The Ti(2)-O(2) bond length is 1.92 Å. The Ti(2)-O(4) bond length is 1.93 Å. The Ti(2)-O(6) bond length is 2.02 Å. The Ti(2)-O(7) bond length is 2.05 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom 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 23-27°. The Ti(3)-O(1) bond length is 2.04 Å. The Ti(3)-O(12) bond length is 1.95 Å. The Ti(3)-O(3) bond length is 2.04 Å. The Ti(3)-O(5) bond length is 1.94 Å. The Ti(3)-O(8) bond length is 1.95 Å. The Ti(3)-O(9) bond length is 1.95 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Ti(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one La(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(2), one Mg(1), one La(2), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Mg(1), one La(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Mg(1), one La(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(2), one Mg(1), one La(1), one La(2), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Ti(1), and one Ti(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Ti(1), and one Ti(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), one La(1), one La(2), and one Ti(3) atom.