La2NiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 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(10), one O(11), one O(12), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(5), one O(6), one O(8), one O(9), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), one O(9), and two equivalent O(2) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), one O(9), and two equivalent O(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. In the second Ir site, Ir(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(4), one Ir(2), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the second O site, O(2) is bonded to two equivalent La(3), one Ir(1), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1), one Ir(1), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent La(2), one Ir(2), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom.
La2NiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 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(10), one O(11), one O(12), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. The La(1)-O(10) bond length is 2.77 Å. The La(1)-O(11) bond length is 2.66 Å. The La(1)-O(12) bond length is 2.42 Å. The La(1)-O(5) bond length is 2.65 Å. The La(1)-O(6) bond length is 2.42 Å. The La(1)-O(7) bond length is 2.79 Å. There is one shorter (2.40 Å) and one longer (2.48 Å) La(1)-O(3) bond length. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(5), one O(6), one O(8), one O(9), and two equivalent O(4) atoms. The La(2)-O(11) bond length is 2.42 Å. The La(2)-O(12) bond length is 2.64 Å. The La(2)-O(5) bond length is 2.43 Å. The La(2)-O(6) bond length is 2.65 Å. The La(2)-O(8) bond length is 2.78 Å. The La(2)-O(9) bond length is 2.77 Å. There is one shorter (2.39 Å) and one longer (2.48 Å) La(2)-O(4) bond length. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), one O(9), and two equivalent O(2) atoms. The La(3)-O(10) bond length is 2.64 Å. The La(3)-O(11) bond length is 2.77 Å. The La(3)-O(6) bond length is 2.79 Å. The La(3)-O(7) bond length is 2.43 Å. The La(3)-O(8) bond length is 2.65 Å. The La(3)-O(9) bond length is 2.41 Å. There is one shorter (2.39 Å) and one longer (2.48 Å) La(3)-O(2) bond length. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), one O(9), and two equivalent O(1) atoms. The La(4)-O(10) bond length is 2.43 Å. The La(4)-O(12) bond length is 2.77 Å. The La(4)-O(5) bond length is 2.78 Å. The La(4)-O(7) bond length is 2.65 Å. The La(4)-O(8) bond length is 2.42 Å. The La(4)-O(9) bond length is 2.66 Å. There is one shorter (2.40 Å) and one longer (2.48 Å) La(4)-O(1) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. The Ir(1)-O(10) bond length is 2.05 Å. The Ir(1)-O(11) bond length is 2.05 Å. The Ir(1)-O(2) bond length is 2.04 Å. The Ir(1)-O(3) bond length is 2.04 Å. The Ir(1)-O(6) bond length is 2.05 Å. The Ir(1)-O(7) bond length is 2.04 Å. In the second Ir site, Ir(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. The Ir(2)-O(1) bond length is 2.04 Å. The Ir(2)-O(12) bond length is 2.06 Å. The Ir(2)-O(4) bond length is 2.03 Å. The Ir(2)-O(5) bond length is 2.04 Å. The Ir(2)-O(8) bond length is 2.05 Å. The Ir(2)-O(9) bond length is 2.06 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Ni(1)-O(11) bond length is 2.10 Å. The Ni(1)-O(2) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.07 Å. The Ni(1)-O(6) bond length is 2.11 Å. The Ni(1)-O(8) bond length is 2.11 Å. The Ni(1)-O(9) bond length is 2.10 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. The Ni(2)-O(1) bond length is 2.07 Å. The Ni(2)-O(10) bond length is 2.10 Å. The Ni(2)-O(12) bond length is 2.10 Å. The Ni(2)-O(3) bond length is 2.07 Å. The Ni(2)-O(5) bond length is 2.11 Å. The Ni(2)-O(7) bond length is 2.11 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(4), one Ir(2), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the second O site, O(2) is bonded to two equivalent La(3), one Ir(1), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1), one Ir(1), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent La(2), one Ir(2), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom.