Journal
DALTON TRANSACTIONS
Volume 43, Issue 21, Pages 7726-7733Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4dt00160e
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Funding
- Swiss National Science Foundation
- Research & Development Operational Programme - ERDF
- Danish National Research Foundation, Center for Materials Crystallography (DNRF93)
- Danish Strategic Research Council (the research project HyFillFast)
- Danish Research Council for Nature and Universe (Danscatt)
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The five novel compounds ALiM(BH4)(4) (A = K or Rb; M = Mg or Mn) and K3Li2Mg2(BH4)(9) crystallizing in the space groups Aba2 and P2/c, respectively, represent the first two-dimensional topologies amongst homoleptic borohydrides. The crystal structures have been solved, refined and characterized by synchrotron X-ray powder diffraction, neutron powder diffraction and solid-state DFT calculations. Minimal energies of ordered models corroborate crystal symmetries retrieved from diffraction data. The layered Li Mg substructure forms negatively charged uninodal 4- connected networks. It is shown that this connectivity cannot generate the long sought-after, bimetallic Li-Mg borohydrides without countercations when assuming preferred coordination polyhedra as found in Mg(BH4)(2) and LiBH4. The general properties of the trimetallic compound series are analogous with the anhydrous aluminosilicates. Additionally, a relationship with zeolites is suggested, which are built from three-dimensional Al-Si-O networks with a negative charge on them. The ternary metal borohydride systems are of interest due to their potential as novel hydridic frameworks and will allow exploration of the structural chemistry of light-metal systems otherwise subject to eutectic melting.
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