Diffuse and doubly split atom occupation in hexagonal LiBH4

Ikeshoji, Tamio; Tsuchida, Eiji; Ikeda, Kazutaka; Matsuo, Motoaki; Li, Hai-Wen; Kawazoe, Yoshiyuki; Orimo, Shin-ichi
November 2009
Applied Physics Letters;11/30/2009, Vol. 95 Issue 22, p221901
Academic Journal
A theoretical study has been performed to explain problems in the structural analysis of LiBH4 and its recently discovered superionic conductance. First-principles molecular dynamics simulations for the high temperature (hexagonal) phase show doubly split and diffuse occupation in the c-direction at Li and B sites, respectively. Li hopping within the split sites and libration of H atoms are also found. These dynamics are supported by the Rietveld analysis showing atomic displacement ellipsoids for Li and B atoms.


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