La4Fe3NiO12 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 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and one Fe(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 Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(3), and one Ni(1) atom.
La4Fe3NiO12 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 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. The La(1)-O(1) bond length is 2.60 Å. The La(1)-O(2) bond length is 2.41 Å. The La(1)-O(3) bond length is 2.69 Å. The La(1)-O(5) bond length is 2.68 Å. There is one shorter (2.46 Å) and one longer (2.86 Å) La(1)-O(4) bond length. There is one shorter (2.44 Å) and one longer (2.77 Å) La(1)-O(6) bond length. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. The La(2)-O(1) bond length is 2.41 Å. The La(2)-O(2) bond length is 2.57 Å. The La(2)-O(4) bond length is 2.66 Å. The La(2)-O(6) bond length is 2.68 Å. There is one shorter (2.44 Å) and one longer (2.79 Å) La(2)-O(3) bond length. There is one shorter (2.46 Å) and one longer (2.87 Å) La(2)-O(5) bond length. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(4) bond lengths are 2.03 Å. Both Fe(1)-O(5) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. Both Fe(2)-O(2) bond lengths are 2.00 Å. Both Fe(2)-O(4) bond lengths are 2.02 Å. Both Fe(2)-O(5) bond lengths are 2.03 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. Both Fe(3)-O(1) bond lengths are 2.06 Å. Both Fe(3)-O(3) bond lengths are 1.99 Å. Both Fe(3)-O(6) bond lengths are 1.99 Å. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. Both Ni(1)-O(2) bond lengths are 2.06 Å. Both Ni(1)-O(3) bond lengths are 2.06 Å. Both Ni(1)-O(6) bond lengths are 2.05 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(1), and one Fe(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(3), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and one Fe(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 Fe(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Fe(3), and one Ni(1) atom.