Crystal feature and electronic structure of novel mixed alanate LiCa(AlH4)3: a density functional theory investigation

摘要: The crystal structure of LiCa(AlH4)3 was investigated via first principle calculations, especially the positions hydrogen atoms undetected in XRD experiments were predicted, then thermodynamic favourability experimentally reported with respect to several candidates from inorganic database (ICSD) confirmed. It is found that hexagonal packing AlH4 layers along c axis present LiCa(AlH4)3, and detailed geometrical feature further revealed. electronic structures show Li–AlH4 interaction more covalent than LiAlH4, while Ca–AlH4 covalence less Ca(AlH4)2. overall stronger leads weakened Al–H bonds. Li–H dramatically turns out be strong bonding, opposite anti-bonding LiAlH4. Ca–H bonds are LiCa(AlH4)3.