title: Lithium dihydroborate: first-principles structure prediction of LiBH2.
abstract: 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.
authors.affiliation: ETH Zürich, Swiss Federal Institute of Technology, Department of Chemistry and Applied Biosciences, Lab Inorganic Chemistry, Wolfgang-Pauli Strasse 10, CH-8093 Zürich, Switzerland. riccarda.caputo@inorg.chem.ethz.ch
authors.forename: Riccarda
authors.initials: R
authors.lastname: Caputo
authors.forename: Adem
authors.initials: A
authors.lastname: Tekin