Lithium dihydroborate: First-principles structure prediction of LiBH 2

Riccarda Caputo*, Adem Tekin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


We report a first-principles structure prediction of the LiBH 2, which structures are modeled by using four formula units per unit cell without symmetry restrictions. The computational methodology combines a simulated annealing approach and density functional total energy calculations for crystalline solid structures. The predicted lowest energy structure shows the formation of linear anionic chains, 1[BH 2], enthalpy of formation at 0 K equal to -90.07 kJ/mol. Ring structures, in particular with butterfly and planar square topologies, are found to be stable but well above the ground state by 20.26 and 12.92 kJ/mol, respectively. All convergent structures fall in the symmetry families monoclinic, tetragonal, and orthorhombic. For the representative structures of each family group, simulated X-ray diffraction patterns and infrared spectra are reported.

Original languageEnglish
Pages (from-to)9757-9765
Number of pages9
JournalInorganic Chemistry
Issue number18
Publication statusPublished - 17 Sept 2012


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