Materials Data on LiFeHSO5 by Materials Project

Abstract

LiFeSO4OH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 2.10–2.29 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 three equivalent FeO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Fe2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom.