Mechanistically Guided Materials Chemistry: Synthesis of Ternary Nitrides, CaZrN2 and CaHfN2

Christopher Rom, Andrew Novick, Matthew McDermott, Andrey Yakovenko, Jessica Gallawa, Gia Tran, Dominic Asebiah, Emily Storck, Brennan McBride, Rebecca Miller, Amy Prieto, Kristin Persson, Eric Toberer, Vladan Stevanovic, Andriy Zakutayev, James Neilson

Research output: Contribution to journalArticlepeer-review

1 Scopus Citations


Recent computational studies have predicted many new ternary nitrides, revealing synthetic opportunities in this underexplored phase space. However, synthesizing new ternary nitrides is difficult, in part because intermediate and product phases often have high cohesive energies that inhibit diffusion. Here, we report the synthesis of two new phases, calcium zirconium nitride (CaZrN2) and calcium hafnium nitride (CaHfN2), by solid state metathesis reactions between Ca3N2 and MCl4 (M = Zr, Hf).
Original languageAmerican English
Pages (from-to)4001-4012
Number of pages12
JournalJournal of the American Chemical Society
Issue number6
StatePublished - 2024

NREL Publication Number

  • NREL/JA-5K00-87938


  • inorganic
  • nitride
  • semiconductor
  • solid
  • synthesis


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