Materials Data on Cs2FeHF5 by Materials Project

Abstract

(Cs2FeF5)2H2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four dihydrogen molecules and one Cs2FeF5 framework. In the Cs2FeF5 framework, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.50 Å. Fe2+ is bonded in a trigonal bipyramidal geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–1.93 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe2+ atom.