Materials Data on Fe2H10S2O11 by Materials Project

Abstract

Fe2H10S2O11 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one S3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Fe3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one S3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one H1+, and one S3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.