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Synthesis and formation process of Al2
: A new class of interstitial aluminum-based alloy hydride
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Aluminum-based alloy hydride Al 2CuH x (x ∼ 1) is synthesized by hydrogenating Al 2 Cu alloy using high-temperature and high-pressure hydrogen atmosphere. Al 8 Cu square antiprisms in Al 2 Cu twist around the c axis of a tetragonal unit cell by hydrogenation. The twist enlarges the interstitial spaces for accommodating hydrogen atoms which align linearly parallel to the c axis in Al 2CuH x . Thermodynamic stability of Al 2CuH x results from the balance of stabilization by H 1s and Al 3sp hybridization and destabilization owing to the Fermi-level lifting upon hydrogenation. The crystal and electronic structures of Al 2CuH x illustrate the formation of an interstitial hydride of aluminum-based alloy.
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