Materials Data on Li4B2O5 by Materials Project

Abstract

Li4B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.42 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five LiO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.56 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent B3+ atoms.