Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials

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Multivalent ternary nitride materials, which combine two metal cations with a nitrogen anion in equal amounts and charge balanced stoichiometry, tend to have relatively simple structures and promising properties for a broad range of applications. Historically, discovery of such new nitrides has been a bulk synthesis endeavor, following chemical intuition. In the past decade experimental synthesis of theoretically predicted materials, including as thin films, has changed this approach. In this perspective, we discuss progress in the experimental synthesis of theoretically predicted multivalent ternary nitrides, with the focus on Zn- and Mg-based materials. First-principles theoretical calculations predicted structures and properties of many new Zn-M-N and Mg-M-N materials and offered insights into the effects of cation ordering. Thin film and bulk experiments were used to synthesize some of these predicted multivalent ternary nitride compounds such as Zn3MoN4, Zn2SbN3, and Zn2NbN3, as well as MgZrN2, Mg2NbN3, and Mg2SbN3, and many others. These multivalent ternary nitride success stories should inspire experimental synthesis of other underexplored materials predicted by theoretical calculations.

Original languageAmerican English
Pages (from-to)1418-1438
Number of pages21
JournalChemistry of Materials
Issue number4
StatePublished - 22 Feb 2022

Bibliographical note

Publisher Copyright:
© 2022 The Authors. Published by American Chemical Society

NREL Publication Number

  • NREL/JA-5K00-80851


  • density functional theory
  • high throughput experiments
  • ternary nitrides
  • thin film deposition


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