Materials Data on NaLa2IrO6 by Materials Project

Abstract

NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Ir5+ atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom.