Revised crystal structure model of Li2NH by neutron powder diffraction

Kenji Ohoyama, Yuko Nakamori, Shin Ichi Orimo, Kazuyoshi Yamada

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89 Citations (Scopus)


We performed neutron powder diffraction experiments on lithium imide Li2NH, and have proposed a revised crystal structure model. Li 2NH has a face-centred cubic structure with a partially occupied hydrogen site. Of the possible crystal structure models that represent the obtained data, the model with F4̄3m symmetry having hydrogen atoms at the 16e site, in which only one hydrogen atom randomly occupies one of the four hydrogen positions around a nitrogen atom, is most probable. For this model, the distance between the nearest nitrogen and hydrogen atoms is 0.82(6) Å, and the angle between H-N-H is 109.5°, which are close to those of the lithium amide LiNH2, indicating that the structural circumstances around nitrogen and hydrogen are similar in Li2NH and LiNH 2.

Original languageEnglish
Pages (from-to)483-487
Number of pages5
Journaljournal of the physical society of japan
Issue number1
Publication statusPublished - 2005 Jan


  • Complex hydrides
  • Crystal structure
  • LiNH
  • Lithium imide
  • Neutron diffraction

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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