Materials Data on LiBi2(SO4)3 by Materials Project

Abstract

LiBi2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Li–O bond lengths are 2.35 Å. Bi+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.49 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.49 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 1-coordinate geometry to one Li1+, one Bi+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi+2.50+ and one S6+ atom.