Materials Data on FeH2SO5 by Materials Project
FeH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is two shorter (1.48 Å) and two longer (1.50 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 Fe2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and two equivalent H1+ atoms.