Materials Data on La2CuIrO6 by Materials Project

La2CuIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Ir–O bond distances ranging from 2.02–2.04 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Cu–O bond distances ranging from 2.03–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ir5+, and one Cu1+ atom to form distorted corner-sharing OLa2CuIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir5+, and one Cu1+ atom.