Materials Data on KFe3H6(SO7)2 by Materials Project

Abstract

KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of nine hydrogen molecules and one KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Fe–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.43 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Fe3+ atom.