Materials Data on LiBiB2O5 by Materials Project

Abstract

LiB2BiO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ atom.