Materials Data on BaHfF6 by Materials Project

Abstract

BaHfF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.98 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.03 Å) and four longer (2.24 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Hf4+ atoms.