Materials Data on LiBeBO3 by Materials Project

LiBeBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five equivalent BeO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with five equivalent LiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.72 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Be2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Be2+, and one B3+ atom to form distorted edge-sharing OLiBe2B tetrahedra.