Structural stability of alkali boron tetrahydrides ABH4
نویسندگان
چکیده
The ground-state crystal structures of the boron hydride series ABH4 (A = Li, Na, K, Rb, Cs) have been established from first principle projected-augmented plane-wave calculations by considering different possible structural arrangements and subjecting the test structures to structural relaxations. LiBH4 crystallizes with orthorhombic symmetry (KGaH4-type; Pnma), NaBH4, KBH4, and RbBH4 with tetragonal symmetry (γ-NaBH4-type; P42/nmc), and CsBH4 in another tetragonal space group ( -NaBH4-type; P421c). A possible reason for the transitions from lowerto higher-symmetric structures along the series has been advanced. The theoretically derived positional parameters f s l m c ©
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