Materials Data on Li(BiO2)3 by Materials Project

Abstract

Li(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 pentagonal pyramids and edges with six equivalent BiO6 pentagonal pyramids. All Li–O bond lengths are 2.31 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 pentagonal pyramids and edges with six equivalent BiO6 pentagonal pyramids. All Li–O bond lengths are 2.18 Å. Bi+3.67+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with four equivalent BiO6 pentagonal pyramids, edges with two LiO6 octahedra, and edges with four equivalent BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Bi–O bond distances ranging from 2.23–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 trigonal pyramids.