Materials Data on Ba3IrF6 by Materials Project

Abstract

Ba3IrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in an octahedral geometry to six F atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.72 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are two shorter (2.73 Å) and four longer (2.83 Å) Ba–F bond lengths. In the third Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are four shorter (2.67 Å) and two longer (2.79 Å) Ba–F bond lengths. Ir is bonded in a distorted linear geometry to four F atoms. There are two shorter (2.11 Å) and two longer (2.65 Å) Ir–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded to three Ba and one Ir atom to form distorted corner-sharing FBa3Ir trigonal pyramids. In the second F site, F is bonded in a 4-coordinate geometry to three Ba and one Ir atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ba atoms.