La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom.
La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The La(1)-O(3) bond length is 2.33 Å. The La(1)-O(6) bond length is 2.45 Å. Both La(1)-O(1) bond lengths are 2.70 Å. Both La(1)-O(2) bond lengths are 2.54 Å. Both La(1)-O(4) bond lengths are 2.82 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The La(2)-O(4) bond length is 2.33 Å. The La(2)-O(5) bond length is 2.45 Å. Both La(2)-O(1) bond lengths are 2.53 Å. Both La(2)-O(2) bond lengths are 2.70 Å. Both La(2)-O(3) bond lengths are 2.82 Å. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. The La(3)-O(4) bond length is 2.45 Å. The La(3)-O(5) bond length is 2.33 Å. Both La(3)-O(1) bond lengths are 2.70 Å. Both La(3)-O(2) bond lengths are 2.53 Å. Both La(3)-O(6) bond lengths are 2.82 Å. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. The La(4)-O(3) bond length is 2.45 Å. The La(4)-O(6) bond length is 2.33 Å. Both La(4)-O(1) bond lengths are 2.53 Å. Both La(4)-O(2) bond lengths are 2.70 Å. Both La(4)-O(5) bond lengths are 2.82 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. The Ni(1)-O(5) bond length is 2.25 Å. The Ni(1)-O(6) bond length is 2.27 Å. Both Ni(1)-O(1) bond lengths are 1.99 Å. Both Ni(1)-O(2) bond lengths are 1.99 Å. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. The Ni(2)-O(3) bond length is 2.26 Å. The Ni(2)-O(4) bond length is 2.26 Å. Both Ni(2)-O(1) bond lengths are 1.99 Å. Both Ni(2)-O(2) bond lengths are 1.99 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom.