BaLa3TiCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. Ba(1) is bonded to one O(5), one O(6), two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(2), one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-16°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one La(1), one La(3), one Ti(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one La(1), one La(3), one Ti(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one La(2), two equivalent La(3), and two equivalent Cr(1) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one La(2), two equivalent La(1), and two equivalent Cr(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(3), one Cr(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), one La(3), and two equivalent Cr(2) atoms.
BaLa3TiCr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/c space group. Ba(1) is bonded to one O(5), one O(6), two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. The Ba(1)-O(5) bond length is 3.21 Å. The Ba(1)-O(6) bond length is 2.66 Å. Both Ba(1)-O(2) bond lengths are 2.81 Å. There are two shorter (2.87 Å) and two longer (3.08 Å) Ba(1)-O(1) bond lengths. There are two shorter (2.67 Å) and two longer (2.86 Å) Ba(1)-O(4) bond lengths. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(2), one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. The La(1)-O(2) bond length is 2.56 Å. The La(1)-O(8) bond length is 3.13 Å. Both La(1)-O(1) bond lengths are 2.76 Å. Both La(1)-O(3) bond lengths are 2.84 Å. Both La(1)-O(4) bond lengths are 2.97 Å. Both La(1)-O(6) bond lengths are 2.80 Å. Both La(1)-O(7) bond lengths are 2.43 Å. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent O(3) atoms. The La(2)-O(5) bond length is 2.48 Å. The La(2)-O(6) bond length is 2.82 Å. Both La(2)-O(3) bond lengths are 2.42 Å. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. The La(3)-O(8) bond length is 2.39 Å. Both La(3)-O(1) bond lengths are 2.55 Å. Both La(3)-O(4) bond lengths are 2.74 Å. Both La(3)-O(5) bond lengths are 2.82 Å. Both La(3)-O(7) bond lengths are 2.77 Å. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 10-16°. Both Ti(1)-O(1) bond lengths are 2.00 Å. Both Ti(1)-O(2) bond lengths are 2.00 Å. Both Ti(1)-O(4) bond lengths are 1.95 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-22°. The Cr(1)-O(1) bond length is 2.03 Å. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(4) bond length is 2.03 Å. The Cr(1)-O(5) bond length is 2.01 Å. The Cr(1)-O(6) bond length is 1.99 Å. The Cr(1)-O(7) bond length is 2.01 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(8) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. Both Cr(2)-O(3) bond lengths are 2.00 Å. Both Cr(2)-O(7) bond lengths are 1.98 Å. Both Cr(2)-O(8) bond lengths are 2.01 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), one La(1), one La(3), one Ti(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Cr(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one La(1), one La(3), one Ti(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one La(2), two equivalent La(3), and two equivalent Cr(1) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one La(2), two equivalent La(1), and two equivalent Cr(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(3), one Cr(1), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(1), one La(3), and two equivalent Cr(2) atoms.