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<p>Although a trimerized ground state has been predicted for LiVO<sub>2</sub> for over half a century, the direct determination of its crystal structure in the trimerized phase by X-ray diffraction remains elusive. Depending on the cooling process, two distinct structural modifications have been prepared - LiVO<sub>2</sub> with streak-like, smeared-out superstructure reflection intensities and Li<sub>0.91</sub>VO<sub>2</sub> with well-separated superstructure reflection intensities. The discovery of well-separated superstructure reflections in Li<sub>0.91</sub>VO<sub>2</sub> enabled us to solve its crystal structure. This motivated us to attribute the streak-like superstructure reflection intensities in LiVO<sub>2</sub> to an overlap of reflections due to a unit cell doubling along the <i>c</i>-axis, which contrasts with the previous interpretation of randomly stacked V trimer layers. The availability of the crystal structure data forms a starting point for the quantitative modeling of the trimerization phenomenon in this complex Mott insulator.</p><p></p>

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Direct observation of V-trimers in the crystal structure of LiVO2

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月9日

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  • S. Yun,
  • C.-F. Chang,
  • S.-H. Chen,
  • C.-Y. Kuo,
  • L. H. Tjeng,
  • A. C. Komarek

摘要

Although a trimerized ground state has been predicted for LiVO2 for over half a century, the direct determination of its crystal structure in the trimerized phase by X-ray diffraction remains elusive. Depending on the cooling process, two distinct structural modifications have been prepared - LiVO2 with streak-like, smeared-out superstructure reflection intensities and Li0.91VO2 with well-separated superstructure reflection intensities. The discovery of well-separated superstructure reflections in Li0.91VO2 enabled us to solve its crystal structure. This motivated us to attribute the streak-like superstructure reflection intensities in LiVO2 to an overlap of reflections due to a unit cell doubling along the c-axis, which contrasts with the previous interpretation of randomly stacked V trimer layers. The availability of the crystal structure data forms a starting point for the quantitative modeling of the trimerization phenomenon in this complex Mott insulator.