Materials Data on AgIrF7 by Materials Project

Abstract

IrAgF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six F1- atoms to form IrF6 octahedra that share corners with three equivalent AgF7 pentagonal bipyramids and an edgeedge with one AgF7 pentagonal bipyramid. There are a spread of Ir–F bond distances ranging from 1.87–1.92 Å. Ag3+ is bonded to seven F1- atoms to form AgF7 pentagonal bipyramids that share corners with three equivalent IrF6 octahedra, corners with two equivalent AgF7 pentagonal bipyramids, and an edgeedge with one IrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ag–F bond distances ranging from 2.07–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ir4+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Ir4+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ir4+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ir4+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ag3+ atoms.