Materials Data on Li(Bi3O5)4 by Materials Project

Abstract

Li(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Li–O bond lengths are 2.10 Å. Bi+3.25+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.25+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.25+ atoms to form corner-sharing OLiBi3 tetrahedra.