Materials Data on LiCuSO4F by Materials Project

Abstract

LiCuSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent LiO4F2 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are one shorter (1.93 Å) and one longer (2.23 Å) Li–F bond lengths. Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.74 Å. There are one shorter (1.92 Å) and one longer (2.42 Å) Cu–F bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.