Materials Data on La2ZnIrO6 by Materials Project

Abstract

La2IrZnO6 is Orthorhombic Perovskite-derived structured and 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 2.40–2.81 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.04 Å) and two longer (2.06 Å) Ir–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Ir4+, and one Zn2+ atom to form distorted corner-sharing OLa2ZnIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ir4+, and one Zn2+ atom.