Materials Data on Li2B4O7 by Materials Project
Li2B4O7 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent B3+ sites. In the first 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 1.37–1.39 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 1.44–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two B3+ atoms to form distorted corner-sharing OLi2B2 tetrahedra. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two B3+ atoms.