Materials Data on FeH12(SO7)2 by Materials Project

Abstract

FeH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one H and one S atom.