BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(3), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one La(1), one La(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(3), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(2) atoms.
BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. Both Ba(1)-O(1) bond lengths are 3.15 Å. Both Ba(1)-O(2) bond lengths are 2.67 Å. There is one shorter (2.66 Å) and one longer (2.98 Å) Ba(1)-O(4) bond length. Both Ba(1)-O(5) bond lengths are 2.92 Å. Both Ba(1)-O(6) bond lengths are 2.89 Å. Both Ba(1)-O(7) bond lengths are 2.82 Å. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. Both La(1)-O(1) bond lengths are 2.51 Å. Both La(1)-O(2) bond lengths are 2.93 Å. There is one shorter (2.47 Å) and one longer (3.17 Å) La(1)-O(3) bond length. Both La(1)-O(5) bond lengths are 2.73 Å. Both La(1)-O(6) bond lengths are 2.70 Å. Both La(1)-O(8) bond lengths are 2.81 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The La(2)-O(8) bond length is 2.47 Å. Both La(2)-O(1) bond lengths are 2.77 Å. Both La(2)-O(2) bond lengths are 2.78 Å. Both La(2)-O(3) bond lengths are 2.81 Å. Both La(2)-O(5) bond lengths are 2.46 Å. In the third La site, La(3) is bonded in a 9-coordinate geometry to one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The La(3)-O(7) bond length is 2.45 Å. Both La(3)-O(1) bond lengths are 2.85 Å. Both La(3)-O(2) bond lengths are 2.81 Å. Both La(3)-O(4) bond lengths are 2.80 Å. Both La(3)-O(6) bond lengths are 2.49 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. The Mn(1)-O(1) bond length is 2.01 Å. The Mn(1)-O(2) bond length is 1.99 Å. The Mn(1)-O(3) bond length is 1.99 Å. The Mn(1)-O(5) bond length is 2.02 Å. The Mn(1)-O(6) bond length is 2.02 Å. The Mn(1)-O(7) bond length is 2.03 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-21°. The Mn(2)-O(1) bond length is 2.01 Å. The Mn(2)-O(2) bond length is 1.99 Å. The Mn(2)-O(4) bond length is 2.00 Å. The Mn(2)-O(5) bond length is 2.02 Å. The Mn(2)-O(6) bond length is 2.01 Å. The Mn(2)-O(8) bond length is 1.99 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), one La(1), one La(2), one La(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(3), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one La(1), one La(2), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one La(1), one La(3), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one La(3), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), and two equivalent Mn(2) atoms.