Materials Data on Li2BiBO4 by Materials Project

Abstract

Li2BBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one B3+, and two equivalent Bi3+ atoms.