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Royal Society of Chemistry, RSC Advances, 21(5), p. 16439-16445, 2015

DOI: 10.1039/c4ra13974g

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Crystal feature and electronic structure of novel mixed alanate LiCa(AlH<sub>4</sub>)<sub>3</sub>: a density functional theory investigation

Journal article published in 2015 by Hai-Chen Wang, Jie Zheng, Dong-Hai Wu ORCID, Liu-Ting Wei, Bi-Yu Tang
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

The H coordinates are predicted for LiCa(AlH4)3 in which Li–H bonding and Ca–H anti-bonding interactions are illustrated.