Synthesis of a predicted layered LiB via cold compression

We have discovered stoichiometric LiB with hexagonal boron layers by compressing known LiB0.9 with linear boron chains. The sp to sp2 rebonding occurred at room temperature and pressures above 21 GPa. The study was motivated by a long-standing prediction that LiB in the stable layered configuration could be a close analog to the MgB2 superconductor. Apparent stacking disorder in LiB and a stoichiometry shift in LiBy (down to y≈0.75) made material characterization a challenge. Ab initio modeling allowed us to establish the pressure-dependent composition of LiBy and predict related stable structures overlooked in previous studies. Synchrotron powder diffraction data on quenched samples in the diamond anvil cell indicate that LiB remains metastable at ambient pressure.