Structural Analysis of Some High-Pressure Stable and Metastable Phases in Lithium Borohydride LiBH<sub>4</sub>

DOI Web Site 被引用文献2件 参考文献32件
  • Satoshi Nakano
    National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044 Japan
  • Hiroshi Fujihisa
    National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan
  • Hiroshi Yamawaki
    National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan
  • Takumi Kikegawa
    Photon Factory (PF), Institute of Materials Structure Science (IMSS), High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba, Tsukuba, Ibaraki 305-0801 Japan

書誌事項

公開日
2015-02-16
資源種別
journal article
DOI
  • 10.1021/jp511065h
公開者
American Chemical Society (ACS)

この論文をさがす

説明

Some high-pressure structures of lithium borohydride (LiBH4) were analyzed using the Rietveld refinement for high-pressure X-ray diffraction data up to 50 GPa, and also by the density functional theory (DFT) calculation, the molecular dynamics (MD) simulation and Raman scattering spectrum. The structure of the first high-pressure phase at room temperature (phase III) was proposed to be an I41/acd structure, whose unit cell is composed of a √2 × √2 × 2 supercell of the previously reported Ama2 structure. However, the BH4– ions in our model were found to have different orientations from that of the Ama2 model. The structure of the second high-pressure phase (phase V′) that appeared at 17 GPa was proposed to be the tetragonal I4/mmm structure, where the hydrogen atoms were disordered in the same way as that of an ambient phase of NaBH4 (Fm3m structure). When the pressure was elevated to 30 GPa, the tetragonal I4/mmm structure gradually deformed to a cubic Fm3m structure, which had previously been reported ...

収録刊行物

被引用文献 (2)*注記

もっと見る

参考文献 (32)*注記

もっと見る

関連プロジェクト

もっと見る

詳細情報 詳細情報について

問題の指摘

ページトップへ