Materials Data on LiCr2(SO4)3 by Materials Project

Abstract

LiCr2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.33 Å. Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Cr–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom.