Materials Data on Ba3RhF12 by Materials Project

Abstract

Ba3RhF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.71 Å) and four longer (2.73 Å) Ba–F bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ba–F bond distances ranging from 2.51–2.72 Å. Rh is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.03 Å) and four longer (2.04 Å) Rh–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two Ba and one Rh atom. In the second F site, F is bonded in a water-like geometry to two equivalent Ba atoms. In the third F site, F is bonded in a 1-coordinate geometry to one Ba and one Rh atom.