Materials Data on Li2Bi2(SO4)3 by Materials Project

Abstract

Li2Bi2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–3.06 Å. There are two inequivalent S+5.33+ sites. In the first S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S+5.33+ site, S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one S+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+, one Bi3+, and one S+5.33+ atom.