Materials Data on LiB2O3 by Materials Project
LiB2O3 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Li–O bond length. There are two inequivalent B sites. In the first B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.45 Å) B–O bond length. In the second B site, B is bonded in a linear geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) B–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one B atom.