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

Rom, Christopher L.; Novick, Andrew; McDermott, Matthew J.; Yakovenko, Andrey A.; Gallawa, Jessica R.; Tran, Gia Thinh; Asebiah, Dominic C.; Storck, Emily N.; McBride, Brennan C.; Miller, Rebecca C.; Prieto, Amy L.; Persson, Kristin A.; Toberer, Eric; Stevanović, Vladan; Zakutayev, Andriy; Neilson, James R.

doi:10.1021/jacs.3c12114

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

Journal Article · Tue Jan 30 00:00:00 UTC 2024 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.3c12114 · OSTI ID:2311878

^[1]; Novick, Andrew ^[2];

^[3]; Yakovenko, Andrey A. ^[4];

^[5];

^[5]; Asebiah, Dominic C. ^[5]; Storck, Emily N. ^[5];

^[5];

^[3]; Toberer, Eric ^[2]; Stevanović, Vladan ^[2];

^[6];

^[5]

Colorado State University, Fort Collins, CO (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Materials Sciences Division; University of California, Berkeley, CA (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Colorado State University, Fort Collins, CO (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States). Materials Science Center

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). Although the reaction nominally proceeds to the target phases in a 1:1 ratio of the precursors via Ca₃N₂ + MCl4 → CaMN₂ + 2 CaCl₂, reactions prepared this way result in Ca-poor materials (Ca_xM_2–xN2, x < 1). A small excess of Ca₃N₂ (ca. 20 mol %) is needed to yield stoichiometric CaMN₂, as confirmed by high-resolution synchrotron powder X-ray diffraction. In situ synchrotron X-ray diffraction studies reveal that nominally stoichiometric reactions produce Zr³⁺ intermediates early in the reaction pathway, and the excess Ca₃N₂ is needed to reoxidize Zr³⁺ intermediates back to the Zr⁴⁺ oxidation state of CaZrN₂. Analysis of computationally derived chemical potential diagrams rationalizes this synthetic approach and its contrast from the synthesis of MgZrN₂. These findings additionally highlight the utility of in situ diffraction studies and computational thermochemistry to provide mechanistic guidance for synthesis.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; AC36-08GO28308; SC0019212

OSTI ID:: 2311878

Report Number(s):: NREL/JA--5K00-87938; MainId:88713; UUID:7afcd50a-caf4-47a5-975f-f4a7664ef598; MainAdminId:71782

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 6 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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

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