Materials Data on NaPr2IrO6 by Materials Project

Abstract

NaPr2IrO6 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 35–39°. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.92 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 35–39°. All Ir–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing ONaPr2Ir trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Pr3+, and one Ir5+ atom.