Materials Data on LiCuHSO5 by Materials Project

Abstract

LiCuHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.02 Å) and one longer (2.65 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one H1+ atom to form distorted corner-sharing OLiCu2H tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one S6+ atom.