NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent La(1), and one Ir(1) atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom.
NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. Both Na(1)-O(1) bond lengths are 2.37 Å. Both Na(1)-O(2) bond lengths are 2.29 Å. Both Na(1)-O(3) bond lengths are 2.32 Å. La(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. There is one shorter (2.38 Å) and one longer (2.43 Å) La(1)-O(2) bond length. There are a spread of La(1)-O(1) bond distances ranging from 2.46-2.93 Å. There are a spread of La(1)-O(3) bond distances ranging from 2.41-2.78 Å. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. Both Ir(1)-O(1) bond lengths are 1.99 Å. Both Ir(1)-O(2) bond lengths are 2.00 Å. Both Ir(1)-O(3) bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent La(1), and one Ir(1) atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent La(1), and one Ir(1) atom.