La2CoNiO6 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(3), one O(6), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 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 22-23°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are two 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(6) atoms to form NiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Co(2), and one Ni(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(1), 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 Co(2), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(2), and one Ni(1) atom.
La2CoNiO6 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(3), one O(6), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. The La(1)-O(2) bond length is 2.83 Å. The La(1)-O(3) bond length is 2.80 Å. The La(1)-O(6) bond length is 2.45 Å. There is one shorter (2.41 Å) and one longer (2.67 Å) La(1)-O(1) bond length. There is one shorter (2.40 Å) and one longer (2.70 Å) La(1)-O(4) bond length. Both La(1)-O(5) bond lengths are 2.77 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. The La(2)-O(1) bond length is 2.89 Å. The La(2)-O(4) bond length is 2.78 Å. The La(2)-O(5) bond length is 2.43 Å. There is one shorter (2.42 Å) and one longer (2.74 Å) La(2)-O(2) bond length. There is one shorter (2.37 Å) and one longer (2.68 Å) La(2)-O(3) bond length. There is one shorter (2.73 Å) and one longer (2.81 Å) La(2)-O(6) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 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 22-23°. Both Co(1)-O(1) bond lengths are 1.93 Å. Both Co(1)-O(3) bond lengths are 2.01 Å. Both Co(1)-O(5) bond lengths are 1.93 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. Both Co(2)-O(2) bond lengths are 1.97 Å. Both Co(2)-O(4) bond lengths are 2.04 Å. Both Co(2)-O(6) bond lengths are 1.87 Å. There are two 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(6) atoms to form NiO6 octahedra that share corners with two equivalent Co(2)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-23°. Both Ni(1)-O(1) bond lengths are 2.06 Å. Both Ni(1)-O(3) bond lengths are 2.03 Å. Both Ni(1)-O(6) bond lengths are 2.06 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. Both Ni(2)-O(2) bond lengths are 2.01 Å. Both Ni(2)-O(4) bond lengths are 2.00 Å. Both Ni(2)-O(5) bond lengths are 2.01 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Co(2), and one Ni(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(1), 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 Co(2), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Co(2), and one Ni(1) atom.