Diffuse and doubly split atom occupation in hexagonal LiBH4

Tamio Ikeshoji, Eiji Tsuchida, Kazutaka Ikeda, Motoaki Matsuo, Hai Wen Li, Yoshiyuki Kawazoe, Shin Ichi Orimo

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Abstract

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.

Original languageEnglish
Article number221901
JournalApplied Physics Letters
Volume95
Issue number22
DOIs
Publication statusPublished - Dec 18 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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    Ikeshoji, T., Tsuchida, E., Ikeda, K., Matsuo, M., Li, H. W., Kawazoe, Y., & Orimo, S. I. (2009). Diffuse and doubly split atom occupation in hexagonal LiBH4. Applied Physics Letters, 95(22), [221901]. https://doi.org/10.1063/1.3264953