La4Fe(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(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Fe(1) 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 Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and one Ni(2) atom.
La4Fe(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(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. The La(1)-O(1) bond length is 2.81 Å. The La(1)-O(4) bond length is 2.70 Å. The La(1)-O(6) bond length is 2.43 Å. There is one shorter (2.41 Å) and one longer (2.73 Å) La(1)-O(2) bond length. There is one shorter (2.43 Å) and one longer (2.77 Å) La(1)-O(3) bond length. There is one shorter (2.74 Å) and one longer (2.78 Å) La(1)-O(5) bond length. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. The La(2)-O(2) bond length is 2.71 Å. The La(2)-O(3) bond length is 2.80 Å. The La(2)-O(5) bond length is 2.40 Å. There is one shorter (2.43 Å) and one longer (2.76 Å) La(2)-O(1) bond length. There is one shorter (2.40 Å) and one longer (2.76 Å) La(2)-O(4) bond length. There is one shorter (2.75 Å) and one longer (2.76 Å) La(2)-O(6) bond length. Fe(1) 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 Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-O(3) bond lengths are 1.97 Å. Both Fe(1)-O(6) bond lengths are 1.97 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. Both Ni(1)-O(1) bond lengths are 2.00 Å. Both Ni(1)-O(3) bond lengths are 2.00 Å. Both Ni(1)-O(5) bond lengths are 2.01 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Both Ni(2)-O(2) bond lengths are 2.00 Å. Both Ni(2)-O(4) bond lengths are 2.01 Å. Both Ni(2)-O(6) bond lengths are 1.99 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. Both Ni(3)-O(2) bond lengths are 1.96 Å. Both Ni(3)-O(4) bond lengths are 1.95 Å. Both Ni(3)-O(5) bond lengths are 1.97 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and one Ni(2) atom.