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

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)


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
Issue number22
Publication statusPublished - 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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