La3Ti3CrO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-22°. In the third Ti site, Ti(3) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. Cr(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form CrO6 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 7-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ti(3), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(3), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(1), and one Ti(2) atom.
La3Ti3CrO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(6) atoms. The La(1)-O(10) bond length is 3.10 Å. The La(1)-O(11) bond length is 3.26 Å. The La(1)-O(2) bond length is 2.61 Å. The La(1)-O(3) bond length is 2.53 Å. The La(1)-O(4) bond length is 2.53 Å. The La(1)-O(5) bond length is 2.46 Å. The La(1)-O(8) bond length is 2.83 Å. The La(1)-O(9) bond length is 3.01 Å. There is one shorter (2.50 Å) and one longer (3.04 Å) La(1)-O(1) bond length. There is one shorter (2.63 Å) and one longer (2.95 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. The La(2)-O(10) bond length is 2.58 Å. The La(2)-O(11) bond length is 2.60 Å. The La(2)-O(2) bond length is 2.87 Å. The La(2)-O(3) bond length is 2.91 Å. The La(2)-O(4) bond length is 2.69 Å. The La(2)-O(5) bond length is 2.71 Å. The La(2)-O(8) bond length is 2.51 Å. The La(2)-O(9) bond length is 2.53 Å. There is one shorter (2.42 Å) and one longer (3.11 Å) La(2)-O(12) bond length. There is one shorter (2.68 Å) and one longer (2.89 Å) La(2)-O(7) bond length. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. The La(3)-O(10) bond length is 2.48 Å. The La(3)-O(11) bond length is 2.52 Å. The La(3)-O(2) bond length is 2.90 Å. The La(3)-O(3) bond length is 2.78 Å. The La(3)-O(4) bond length is 3.18 Å. The La(3)-O(5) bond length is 3.05 Å. The La(3)-O(8) bond length is 2.57 Å. The La(3)-O(9) bond length is 2.60 Å. There is one shorter (2.69 Å) and one longer (2.89 Å) La(3)-O(12) bond length. There is one shorter (2.42 Å) and one longer (3.12 Å) La(3)-O(7) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. The Ti(1)-O(1) bond length is 1.90 Å. The Ti(1)-O(11) bond length is 1.93 Å. The Ti(1)-O(12) bond length is 2.05 Å. The Ti(1)-O(2) bond length is 2.03 Å. The Ti(1)-O(4) bond length is 2.01 Å. The Ti(1)-O(9) bond length is 1.95 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-22°. The Ti(2)-O(1) bond length is 1.96 Å. The Ti(2)-O(10) bond length is 1.96 Å. The Ti(2)-O(12) bond length is 2.05 Å. The Ti(2)-O(3) bond length is 1.94 Å. The Ti(2)-O(5) bond length is 1.94 Å. The Ti(2)-O(8) bond length is 1.98 Å. In the third Ti site, Ti(3) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. The Ti(3)-O(11) bond length is 2.07 Å. The Ti(3)-O(2) bond length is 1.91 Å. The Ti(3)-O(4) bond length is 1.94 Å. The Ti(3)-O(6) bond length is 1.82 Å. The Ti(3)-O(7) bond length is 2.12 Å. The Ti(3)-O(9) bond length is 2.06 Å. Cr(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form CrO6 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 7-22°. The Cr(1)-O(10) bond length is 2.01 Å. The Cr(1)-O(3) bond length is 2.00 Å. The Cr(1)-O(5) bond length is 1.99 Å. The Cr(1)-O(6) bond length is 2.00 Å. The Cr(1)-O(7) bond length is 2.01 Å. The Cr(1)-O(8) bond length is 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ti(3), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(3), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(1), and one Ti(2) atom.