Hydride ions in oxide hosts hidden by hydroxide ions

Katsuro Hayashi, Peter V. Sushko, Yasuhiro Hashimoto, Alexander L. Shluger, Hideo Hosono

Research output: Contribution to journalArticlepeer-review

81 Citations (Scopus)


The true oxidation state of formally 'H-' ions incorporated in an oxide host is frequently discussed in connection with chemical shifts of 1H nuclear magnetic resonance spectroscopy, as they can exhibit values typically attributed to H+. Here we systematically investigate the link between geometrical structure and chemical shift of H- ions in an oxide host, mayenite, with a combination of experimental and ab initio approaches, in an attempt to resolve this issue. We demonstrate that the electron density near the hydrogen nucleus in an OH- ion (formally H+ state) exceeds that in an H- ion. This behaviour is the opposite to that expected from formal valences. We deduce a relationship between the chemical shift of H- and the distance from the H- ion to the coordinating electropositive cation. This relationship is pivotal for resolving H- species that are masked by various states of H+ ions.

Original languageEnglish
Article number3515
JournalNature communications
Publication statusPublished - Mar 24 2014

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)


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