Materials Data on Zn2SnIrO6 by Materials Project

Abstract

IrZn2SnO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ir–O bond distances ranging from 2.01–2.07 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sn–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir4+, two equivalent Zn2+, and one Sn4+ atom to form distorted corner-sharing OZn2SnIr tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom.