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DOE OSTI2020

Materials Data on IrF4 by Materials Project

IrF4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ir4+ is bonded to six F1- atoms to form corner-sharing IrF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ir–F bond distances ranging from 1.89–2.05 Å. There are two 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 bent 120 degrees geometry to two equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on IrF3 by Materials Project

IrF3 is Upper Bainite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent F1- atoms to form corner-sharing IrF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ir–F bond lengths are 2.04 Å. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on IrF6 by Materials Project

IrF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four IrF6 clusters. Ir is bonded in an octahedral geometry to six F atoms. All Ir–F bond lengths are 1.88 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ir3F by Materials Project

Ir3F is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ir and four equivalent F atoms to form a mixture of distorted face, edge, and corner-sharing IrIr4F4 tetrahedra. All Ir–Ir bond lengths are 2.62 Å. All Ir–F bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. F is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗