Materials Data on LiCoHSO5 by Materials Project

Abstract

LiCoHSO5 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 CoO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Co–O bond distances ranging from 2.04–2.25 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 CoO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. 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 Co2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, 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.