La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(6), and three equivalent O(4) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(5), and three equivalent O(3) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(2), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom.
La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(6), and three equivalent O(4) atoms. The La(1)-O(2) bond length is 2.82 Å. The La(1)-O(5) bond length is 2.43 Å. There is one shorter (2.43 Å) and one longer (2.70 Å) La(1)-O(1) bond length. There is one shorter (2.73 Å) and one longer (2.77 Å) La(1)-O(6) bond length. There are a spread of La(1)-O(4) bond distances ranging from 2.41-2.76 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(5), and three equivalent O(3) atoms. The La(2)-O(1) bond length is 2.74 Å. The La(2)-O(6) bond length is 2.41 Å. There is one shorter (2.41 Å) and one longer (2.75 Å) La(2)-O(2) bond length. There is one shorter (2.73 Å) and one longer (2.78 Å) La(2)-O(5) bond length. There are a spread of La(2)-O(3) bond distances ranging from 2.43-2.78 Å. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. Both Mn(1)-O(2) bond lengths are 1.93 Å. Both Mn(1)-O(3) bond lengths are 1.93 Å. Both Mn(1)-O(5) bond lengths are 1.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. The Ni(1)-O(1) bond length is 2.02 Å. The Ni(1)-O(2) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.03 Å. The Ni(1)-O(4) bond length is 2.02 Å. The Ni(1)-O(5) bond length is 2.03 Å. The Ni(1)-O(6) bond length is 2.02 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Both Ni(2)-O(1) bond lengths are 1.94 Å. Both Ni(2)-O(4) bond lengths are 1.94 Å. Both Ni(2)-O(6) bond lengths are 1.94 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(2), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom.