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REVIEW 3 major objections 4 minor 45 references

Ion exchange synthesizes layered polymorphs of MgZrN$_2$ and MgHfN$_2$, two metastable semiconductors

T0 review · 3 major / 4 minor · reviewed 2026-08-11 · deepseek-v4-flash

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Pith's one-line read A topochemical Li-for-Mg swap in Li2ZrN2 produces a metastable layered polymorph of MgZrN2, and the same reaction yields layered MgHfN2; both absorb near 2.0 eV.

desk verdict A credible ion-exchange route to two new layered ternary nitrides, with the main caveat being that the cation-ordered R3m product is a 47 wt% phase mixture whose ordering is assumed rather than refined. read the letter →

arxiv 2412.02600 v1 pith:QDAU63GL submitted 2024-12-03 cond-mat.mtrl-sci

Christopher L. Rom , Matthew Jankousky , Maxwell Q. Phan , Shaun O'Donnell , Corlyn Regier , James R. Neilson , Vladan Stevanovic , Andriy Zakutayev This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords ionexchangeternarynitridestopochemicalsynthesismetastablepolymorphsMgZrN2HflayeredsemiconductorspowderX-raydiffraction
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper reports a moderate-temperature ion exchange route that converts the layered lithium nitride Li$_2$ZrN$_2$ into a previously unknown layered polymorph of MgZrN$_2$ with space group $R\overline{3}m$ and the $\alpha$-NaFeO$_2$ structure, and extends the same reaction to make layered MgHfN$_2$. The authors argue the exchange is topochemical: the octahedral [ZrN$_6$] layers of the precursor survive into the product, yielding a metastable cation-ordered arrangement rather than the calculated $I4_1/amd$ ground state or the disordered rocksalt phase obtained in earlier syntheses. Optical diffuse reflectance shows an absorption onset near 2.0 eV for the MgZrN$_2$ product, consistent with calculated bandgaps for the $R\overline{3}m$ polymorph and slightly higher than the 1.8 eV onset reported for disordered rocksalt MgZrN$_2$. The same exchange fails for Fe, Cu, and Zn analogues, which decompose into metal, ZrN, and N$_2$; temperature-dependent free energy calculations attribute that failure to the greater metastability of those phases, and the authors use the success with Mg to argue that the roughly 63 known Li-M-N compounds are promising precursors for new ternary nitrides.

What carries the argument

The load-bearing object is the layered Li$_2$ZrN$_2$ precursor, whose octahedral [ZrN$_6$] layers act as a structural template for the product. During the exchange, Li$^+$ leaves and Mg$^{2+}$ enters while the Zr-N layers are preserved; the anion sublattice shifts from hexagonal close packing in the precursor to cubic close packing in the product, while the cation sublattice stays cubic close packed. The reaction pathway is followed with in situ synchrotron powder X-ray diffraction and sequential Rietveld refinement, and the thermodynamic competition facing each candidate AZrN$_2$ phase is assessed with DFT formation enthalpies plus a machine-learned vibrational-entropy descriptor that gives temperature-dependent Gibbs free energies.

What would settle it

A concrete test: prepare a phase-pure or near-phase-pure $R\overline{3}m$ sample (for instance, by lowering the reaction temperature or shortening the dwell) and measure its diffuse reflectance; if the absorption onset is not near 2.0 eV, or if a neutron-diffraction or resonant X-ray measurement shows Mg and Zr are not ordered on the distinct cation sites of the $R\overline{3}m$ model, the central claim fails. A simpler check would be to see whether the unindexed peak near 64° 2θ can be assigned to an impurity that accounts for the optical onset.

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Extended reading notes

Core claim

On the paper's own terms, the central discovery is that Li$^+$ and Mg$^{2+}$ undergo topochemical ion exchange in the reaction Li$_2$ZrN$_2$ + MgBr$_2$, preserving the layers of octahedral [ZrN$_6$] from the $P\overline{3}m1$ Li$_2$ZrN$_2$ precursor and yielding a metastable $R\overline{3}m$ ($\alpha$-NaFeO$_2$-type) polymorph of MgZrN$_2$ rather than the $I4_1/amd$ ground state predicted by DFT. The same procedure on Li$_2$HfN$_2$ gives layered MgHfN$_2$. The $R\overline{3}m$ phase is 42 meV per formula unit above the calculated ground state and, in the as-made powder from a 10-minute 650 °C reaction, coexists with a cation-disordered $Fm\overline{3}m$ rocksalt phase in a 47/53 wt% ratio; unindexed impurity scattering near 64° 2θ remains outside the fit. UV-vis diffuse reflectance on this un-optimized powder shows an absorption onset near 2.0 eV, matching the GW-calculated absorption of the $R\overline{3}m$ polymorph, and in situ synchrotron powder X-ray diffraction shows Li$_2$ZrN$_2$ being consumed as MgZrN$_2$ grows above roughly 500 °C, supporting the topochemical pathway.

Load-bearing premise

The load-bearing premise is that the diffraction data uniquely identify the product as cation-ordered $R\overline{3}m$ MgZrN$_2$ with the modeled Mg/Zr ordering, even though the sample is a 47/53 wt% mixture with the disordered $Fm\overline{3}m$ phase, has an unindexed peak near 64° 2θ, and could, by the authors' own caveat, contain Mg loss or oxide incorporation that XRD alone cannot rule out.

Editorial extensions

If this is right

  • Cation ordering shifts the optical response: $R\overline{3}m$ MgZrN$_2$ shows an absorption onset near 2.0 eV, versus 1.8 eV for the cation-disordered $Fm\overline{3}m$ thin films, so controlling structure directly controls the gap.
  • The exchange is generalizable within the Li-M-N family: the same chemistry converts Li$_2$HfN$_2$ to layered MgHfN$_2$, and the roughly 63 known Li-M-N phases are candidate precursors for other A-M-N ternaries.
  • The layered products are metastable by design: DFT places $R\overline{3}m$ MgZrN$_2$ at +42 meV/formula unit above the $I4_1/amd$ ground state, and longer heating converts more of the sample to the disordered rocksalt phase.
  • The Fe, Cu, and Zn analogues are not accessible by this route at the temperatures required, because temperature-dependent free energies favor A + ZrN + $\tfrac{1}{2}$N$_2$; the calculations explain both the Mg success and the others' decomposition.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • The paper leaves implicit that the measured 2.0 eV onset comes from a powder that is only 47 wt% $R\overline{3}m$; a testable extension is that a higher-$R\overline{3}m$ preparation should show a sharper, slightly blue-shifted onset, while any sub-gap absorption should shrink.
  • The Mg-versus-Fe/Cu/Zn stability window suggests that other divalent cations with formation enthalpies closer to Mg's, such as Ca or Sr, may be the next viable targets for layered AMN$_2$ nitrides by the same exchange.
  • A natural next experiment is the one the paper only flags: exchanging Li$_2$WN$_4$ or LiWN$_2$, whose WN$_6$ units are tetrahedral or trigonal prismatic rather than octahedral, which would test whether the topochemical template survives for non-octahedral nitride frameworks.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 4 minor

Summary. The paper reports the synthesis of previously unreported layered polymorphs of MgZrN2 and MgHfN2 (α-NaFeO2-type, space group R3m) via topochemical ion exchange from Li2ZrN2 and Li2HfN2 with MgBr2 or MgCl2. In situ synchrotron powder X-ray diffraction shows that the layered ZrN6 framework of the Li2ZrN2 precursor is retained during the exchange, and ex situ Rietveld analysis of the washed product assigns a 47(1) wt% R3m phase alongside a 53(1) wt% Fm3m rocksalt phase. Diffuse-reflectance UV-vis spectroscopy gives an absorption onset near 2.0 eV, consistent with the calculated bandgap of the R3m polymorph. Attempts to extend the reaction to Fe, Cu, and Zn analogs yield decomposition products (A + ZrN + 1/6 N2), which the authors rationalize with temperature-dependent free-energy calculations. The work concludes that Li-M-N ternaries are viable precursors for ion-exchange synthesis of metastable ternary nitrides.

Significance. If the structural assignment is correct, this is a valuable advance in ternary nitride synthesis: it demonstrates a topochemical route to a cation-ordered polymorph that is metastable with respect to the known Fm3m disorder and the calculated I41/amd ground state, and it provides an experimental realization of a computationally predicted semiconductor with a plausible 2.0 eV optical onset. The computational thermodynamics and band-structure results appear independent of the experimental synthesis, with no free parameters tuned to match the measured onset or reaction outcomes. The in situ diffraction study of the reaction pathway is a particular strength. However, the central claim of 'cation-ordered R3m MgZrN2' rests on a Rietveld model in which the Mg/Zr occupancies are fixed at the fully ordered values, and the product is a two-phase mixture with an unindexed impurity; the optical assignment inherits this uncertainty.

major comments (3)
  1. [Results and Discussion, Figure 1; Methods, 'Analysis of diffraction data'] The Rietveld model for the R3m phase is built by substituting Mg and Zr into α-NaFeO2 and refining only lattice parameters, Lorentzian size broadening, and Biso, with Mg/Zr occupancies fixed at the fully ordered 1:1 arrangement. Because Mg (Z=12) and Zr (Z=40) have very different X-ray scattering powers, a free refinement of site occupancies or an explicit antisite-disorder model could distinguish cation order from disorder. Without such a test, the 'cation-ordered' identification is assumed rather than demonstrated, and the subsequent optical assignment inherits this assumption. The authors should either refine the occupancies (or report limits on antisite disorder) or temper the ordering claim accordingly.
  2. [Results and Discussion, Figure 1 and Figure 3] The product shown in Figure 1 is a 47(1)/53(1) wt% mixture of R3m and Fm3m MgZrN2 with an unindexed impurity peak near 64° 2θ that is excluded from the fit. The UV-vis absorption onset near 2.0 eV in Figure 3 is measured on this mixture, yet the paper attributes the onset to the R3m polymorph. Since the known Fm3m phase absorbs near 1.8 eV and the impurity is uncharacterized, the connection between the measured 2.0 eV onset and the R3m phase needs additional support, for example a spectrum of a sample with a substantially higher R3m fraction or a compositional/structural analysis of the impurity.
  3. [Results and Discussion, Figure 7; main-text statement on off-stoichiometry] The MgHfN2 assignment in Figure 7 uses the same fixed-occupancy R3m model and reports only 31(1) wt% R3m with 66(1) wt% Fm3m and 2(0) wt% residual Li2HfN2; the claim that the material is 'cation-ordered' is therefore not independently established. The authors also explicitly state on page 5 that off-stoichiometry (e.g., Mg1−xZr1+xN2−yOy) 'cannot be accurately refined from these XRD data.' This admitted limitation is load-bearing for the central claim of stoichiometric, ordered, semiconducting MgZrN2 and should be addressed explicitly, for example by refining metal occupancies or by complementary characterization.
minor comments (4)
  1. [Methods, 'Analysis of diffraction data'] The text contains typographical errors and an incomplete sentence: 'Sequential Rietveld refinements were conducted onri in situ SXPRD datasets' should read 'conducted on the in situ SPXRD datasets,' and the phrase 'We therefore modeled preferred orie' is cut off before the description of the preferred-orientation model.
  2. [Figure 1 and Figure 7 axis labels] The x-axis label in Figures 1 and 7 appears as '2 , CuK )', missing the theta symbol; it should read '2θ (Cu Kα)'.
  3. [Supporting Information, Figure S11] The axis label 'T emperature (°C)' in Figure S11 contains a stray space; it should read 'Temperature (°C)'.
  4. [Affiliations] The Colorado State University affiliation contains a typo: 'F ort Collins' should be 'Fort Collins'.

Circularity Check

0 steps flagged · score 2.0 of 10

No circular derivation: the computational thermodynamics, GW optical spectra, and synthesis data are independent; self-citations are background and not load-bearing.

full rationale

The paper's central claims—topochemical ion exchange from Li2MN2 to R3m MgMN2, the 2.0 eV absorption onset, and the rationalization of Fe/Cu/Zn decomposition—do not reduce to their inputs by construction. The R3m Rietveld model is built by substituting Mg and Zr into α-NaFeO2 and refining lattice parameters, Lorentzian size broadening, and Biso only; whether that model correctly identifies the 47 wt% phase is a structural-assignment and validation question, not circularity, because the fit is not used to predict an independent quantity and the reported Rwp improvement comes from adding the Fm3m phase rather than from tuning the ordering model. The GW absorbance spectrum and the DFT/FERE reaction energies are parameter-free with respect to the measured 2.0 eV onset and the observed decomposition products; no fitted parameter was adjusted to reproduce either the optical data or the phase outcomes. The paper's citations to prior work by the same groups (e.g., ref. 23 for Zn3WN4 metathesis and refs. 9–13 for Fm3m MgZrN2) provide motivation, precedent, and comparison, but the new synthesis, in situ diffraction, and optical measurements stand independently of those citations. The acknowledged limitations—the unindexed impurity peak near 64° 2θ, possible Mg loss or oxide incorporation, and the mixed R3m/Fm3m product—affect confidence in the structural assignment but do not indicate that a prediction is equivalent to its input by definition or by fitted-parameter construction. The computational results are checked against external literature (e.g., the I41/amd ground state and the Fm3m lattice parameter a = 4.54 Å) and are externally falsifiable, so the modest self-citation load does not make the central derivation circular. Score 2 reflects the presence of several self-citations, none of which is load-bearing for the new claims.

Assumptions & free parameters 1 free parameters · 4 assumptions · 0 invented entities

No free parameters are used to force the central claim; the only fitted quantities are standard Rietveld characterization outputs. The paper introduces no new particles, forces, dimensions, or other invented entities; the R3m polymorph is an experimentally observed material, not a postulated explanatory construct. The key assumptions are the reliability of the DFT/Bartel calculation framework and the correctness of the substituted α-NaFeO2 structural model.

free parameters (1)
  • R3m/Fm3m phase fractions in Rietveld analysis = 47(1)/53(1) wt% for 10 min dwell; 36(1)/59(1) wt% for 12 h dwell
    Rietveld-refined weight percentages describe the product mixture. The existence claim does not hinge on these values, but the interpretation of the optical spectrum as representative of R3m is weakened by the comparable Fm3m fraction.
assumptions (4)
  • domain assumption DFT within PBE-PAW with FERE reference energies gives reliable formation enthalpies for ternary nitrides and competing phases.
    Used throughout the Computational methods to compute ΔHf for AZrN2 phases and decomposition products; if unreliable, the thermodynamic explanation for why Fe/Cu/Zn decompose would be unsupported, though the synthesis results would stand.
  • domain assumption The Bartel descriptor accurately captures temperature-dependent vibrational contributions to the Gibbs free energy of these solids.
    Used in Figure 5 and Figure S11 to compute ΔGrxn(T); this is a machine-learned descriptor applied to these systems, so its accuracy is assumed rather than verified here.
  • domain assumption The R3m structural model obtained by substituting Mg and Zr into α-NaFeO2 is the correct cation-ordered model for the observed phase.
    The model is refined against PXRD, but no neutron diffraction or TEM directly confirms cation ordering or O/N site occupancy.
  • domain assumption The weighted scale factor from sequential Rietveld refinement is a valid proxy for relative crystalline phase amounts.
    Used in Figure 4b to infer reaction progress; the authors acknowledge that amorphous and liquid phases are invisible to powder diffraction.

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Pith. "Pith review of Ion exchange synthesizes layered polymorphs of MgZrN$_2$ and MgHfN$_2$, two metastable semiconductors." pith.science (2026). https://pith.science/paper/QDAU63GL

@misc{pith2026241202600,
  author       = {Pith},
  title        = {Pith review of: Ion exchange synthesizes layered polymorphs of MgZrN$_2$ and MgHfN$_2$, two metastable semiconductors},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/QDAU63GL}},
  note         = {Machine review of arXiv:2412.02600}
}
abstract

The synthesis of ternary nitrides is uniquely difficult, in large part because elemental N$_2$ is relatively inert. However, lithium reacts readily with other metals and N$_2$, making Li-M-N the most numerous sub-set of ternary nitrides. Here, we use Li$_2$ZrN$_2$, a ternary with a simple synthesis recipe, as a precursor for ion exchange reactions towards AZrN$_2$ (A = Mg, Fe, Cu, Zn). In situ synchrotron powder X-ray diffraction studies show that Li$^+$ and Mg$^{2+}$ undergo ion exchange topochemically, preserving the layers of octahedral [ZrN$_6$] to yield a metastable layered polymorph of MgZrN$_2$ (spacegroup $R\overline{3}m$) rather than the calculated ground state structure ($I41/amd$). UV-vis measurements show an optical absorption onset near 2.0 eV, consistent with the calculated bandgap for this polymorph. Our experimental attempts to extend this ion exchange method towards FeZrN$_2$, CuZrN$_2$, and ZnZrN$_2$ resulted in decomposition products (A + ZrN + 1/6 N$_2$), an outcome that our computational results explain via the higher metastability of these phases. We successfully extended this ion exchange method to other Li-M-N precursors by synthesizing MgHfN$_2$ from Li$_2$HfN$_2$. In addition to the discovery of metastable $R\overline{3}m$ MgZrN$_2$ and MgHfN$_2$, this work highlights the potential of the 63 unique Li-M-N phases as precursors to synthesize new ternary nitrides.

Figures

Figures reproduced from arXiv: 2412.02600 by the authors.

Figure 1
Figure 1. PXRD patterns of MgZrN2 synthesized from a reaction between Li2ZrN2 + MgBr2 , heated at 650 °C for 10 min. The LiBr byproduct has been washed away with water. Simu￾lated patterns for MgZrN2 polymorphs are shown for reference: I41/amd (mp-1245429), R3m and Fm3m (this work). Peaks of an unknown impurity phase near 64° are not included in the fit. Reactions between Li2ZrN2 +MgBr2 produce MgZrN2 in the α-NaFeO2 structur… view at source ↗
Figure 2
Figure 2. Crystal structures for (a) Li2ZrN2 (P3m1 spacegroup), (b) metastable MgZrN2 in the α-NaFeO2 structure type (R3m), (c) stable MgZrN2 in the γ-LiFeO2 structure type (I41/amd), and (d) the cation-disordered rocksalt polymorph (Fm3m) reported in prior work.9–13 Optical properties Optical measurements of the un-optimized R3m MgZrN2 synthesized here are consistent with the bandgap predicted in prior literature ( [PITH_FU… view at source ↗
Figure 3
Figure 3. UV-vis diffuse-reflectancee spectroscopy measurement for [PITH_FULL_IMAGE:figures/full_fig_p007_3.png] view at source ↗
Figures from the paper (4 more)
Figure 4
Figure 4. Figure 4: (a) In situ SPXRD measurements of Li2ZrN2 + MgBr2 as a function of temperature, with select Bragg reflections labeled. (b) Sequential Rietveld analysis of the SPXRD data shows the relative amounts of crystalline material, expressed as a weighted scale factor (W.S.F.). …
Figure 5
Figure 5. Figure 5: Reaction energies as a function of temperature for [PITH_FULL_IMAGE:figures/full_fig_p011_5.png]
Figure 6
Figure 6. Figure 6: Periodic table of unique Li-M-N ternaries reported in the ICDD PDF database. This result demonstrates how these ion exchange reactions may be generalizable for synthesizing other A-M-N phases. Some elements form multiple Li-M-N compounds with different compositions and…
Figure 7
Figure 7. Figure 7: Powder X-ray diffraction patterns of MgHfN [PITH_FULL_IMAGE:figures/full_fig_p013_7.png]

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Works this paper leans on

45 extracted references · 44 canonical work pages

  1. [1]

    Marchand, R.; Tessier, F.; DiSalvo, F. J. New routes to transition metal nitrides: and characterization of new phases. Journal of Materials Chemistry 1999, 9, 297--304

    work page 1999

  2. [2]

    Recent developments in nitride chemistry

    Niewa, R.; DiSalvo, F. Recent developments in nitride chemistry. Chemistry of Materials 1998, 10, 2733--2752

    work page 1998

  3. [3]

    Elder, S.; DiSalvo, F.; Topor, L.; Navrotsky, A. Thermodynamics of ternary nitride formation by ammonolysis: application to lithium molybdenum nitride ( LiMoN2 ), sodium tungsten nitride ( Na3WN3 ), and sodium tungsten oxide nitride ( Na3WO3N ). Chemistry of Materials 1993, 5, 1545--1553

    work page 1993

  4. [4]

    J.; DiSalvo, F

    Yamane, H.; Shimada, M.; Clarke, S. J.; DiSalvo, F. J. Preparation of GaN single crystals using a Na flux. Chemistry of Materials 1997, 9, 413--416

    work page 1997

  5. [5]

    L.; Melamed, C

    Greenaway, A. L.; Melamed, C. L.; Tellekamp, M. B.; Woods-Robinson, R.; Toberer, E. S.; Neilson, J. R.; Tamboli, A. C. Ternary nitride materials: Fundamentals and emerging device applications. Annual Review of Materials Research 2021, 51, 591--618

    work page 2021

  6. [6]

    Design of nitride semiconductors for solar energy conversion

    Zakutayev, A. Design of nitride semiconductors for solar energy conversion. Journal of Materials Chemistry A 2016, 4, 6742--6754

    work page 2016

  7. [7]

    R.; Lany, S

    Zakutayev, A.; Bauers, S. R.; Lany, S. Experimental Synthesis of Theoretically Predicted Multivalent Ternary Nitride Materials. Chemistry of Materials 2022, 34, 1418--1438

    work page 2022

  8. [8]

    J.; Arca, E.; Bauers, S

    Sun, W.; Bartel, C. J.; Arca, E.; Bauers, S. R.; Matthews, B.; Orva \ n anos, B.; Chen, B.-R.; Toney, M. F.; Schelhas, L. T.; Tumas, W.; others A map of the inorganic ternary metal nitrides. Nature Materials 2019, 18, 732--739

    work page 2019

Show all 45 references
  1. [9]

    R.; Hamann, D

    Bauers, S. R.; Hamann, D. M.; Patterson, A.; Perkins, J. D.; Talley, K. R.; Zakutayev, A. Composition, structure, and semiconducting properties of Mg_ x Zr_ 2-x N2 thin films. Japanese Journal of Applied Physics 2019, 58, SC1015

    2019

  2. [10]

    R.; Holder, A.; Sun, W.; Melamed, C

    Bauers, S. R.; Holder, A.; Sun, W.; Melamed, C. L.; Woods-Robinson, R.; Mangum, J.; Perkins, J.; Tumas, W.; Gorman, B.; Tamboli, A.; others Ternary nitride semiconductors in the rocksalt crystal structure. Proceedings of the National Academy of Sciences 2019, 116, 14829--14834

    2019

  3. [11]

    R.; Mangum, J.; Harvey, S

    Bauers, S. R.; Mangum, J.; Harvey, S. P.; Perkins, J. D.; Gorman, B.; Zakutayev, A. Epitaxial growth of rock salt MgZrN2 semiconductors on MgO and GaN. Applied Physics Letters 2020, 116

    2020

  4. [12]

    L.; Fallon, M

    Rom, C. L.; Fallon, M. J.; Wustrow, A.; Prieto, A. L.; Neilson, J. R. Bulk Synthesis, Structure, and Electronic Properties of Magnesium Zirconium Nitride Solid Solutions. Chemistry of Materials 2021, 33, 5345–5354

    2021

  5. [13]

    K.; Fallon, M

    Todd, P. K.; Fallon, M. J.; Neilson, J. R.; Zakutayev, A. Two-step solid-state synthesis of ternary nitride materials. ACS Materials Letters 2021, 3, 1677--1683

    2021

  6. [14]

    N.; Horton, M

    Woods-Robinson, R.; Stevanovi \'c , V.; Lany, S.; Heinselman, K. N.; Horton, M. K.; Persson, K. A.; Zakutayev, A. Role of disorder in the synthesis of metastable zinc zirconium nitrides. Physical Review Materials 2022, 6, 043804

    2022

  7. [15]

    L.; Bauers, S

    Zakutayev, A.; Jankousky, M.; Wolf, L.; Feng, Y.; Rom, C. L.; Bauers, S. R.; Borkiewicz, O.; LaVan, D. A.; Smaha, R. W.; Stevanovic, V. Synthesis pathways to thin films of stable layered nitrides. Nature Synthesis 2024, 1--10

    2024

  8. [16]

    L.; Smaha, R

    Rom, C. L.; Smaha, R. W.; Knebel, C. A.; Heinselman, K. N.; Neilson, J. R.; Bauers, S. R.; Zakutayev, A. Bulk and film synthesis pathways to ternary magnesium tungsten nitrides. Journal of Materials Chemistry C 2023, 11, 11451--11459

    2023

  9. [17]

    R.; Cordell, J

    Schnepf, R. R.; Cordell, J. J.; Tellekamp, M. B.; Melamed, C. L.; Greenaway, A. L.; Mis, A.; Brennecka, G. L.; Christensen, S.; Tucker, G. J.; Toberer, E. S.; others Utilizing site disorder in the development of new energy-relevant semiconductors. ACS Energy Letters 2020, 5, 2...

    2020

  10. [18]

    J.; Zhang, X.; Vidal, J.; Cui, Z.; Lany, S.; Yang, M.; DiSalvo, F

    Zakutayev, A.; Allen, A. J.; Zhang, X.; Vidal, J.; Cui, Z.; Lany, S.; Yang, M.; DiSalvo, F. J.; Ginley, D. S. Experimental synthesis and properties of metastable CuNbN2 and theoretical extension to other ternary copper nitrides. Chemistry of Materials 2014, 26, 4970--4977

    2014

  11. [19]

    S.; DiSalvo, F

    Yang, M.; Zakutayev, A.; Vidal, J.; Zhang, X.; Ginley, D. S.; DiSalvo, F. J. Strong optical absorption in CuTaN2 nitride delafossite. Energy & Environmental Science 2013, 6, 2994--2999

    2013

  12. [20]

    M.; Subban, C

    Miura, A.; Lowe, M.; Leonard, B. M.; Subban, C. V.; Masubuchi, Y.; Kikkawa, S.; Dronskowski, R.; Hennig, R. G.; Abru \ n a, H. D.; DiSalvo, F. J. Silver delafossite nitride, AgTaN2 ? Journal of Solid State Chemistry 2011, 184, 7--11

    2011

  13. [21]

    Increased Synthetic Control—Gaining Access to Predicted Mg2Si5N8 and - Ca2Si5N8

    Bielec, P.; Schnick, W. Increased Synthetic Control—Gaining Access to Predicted Mg2Si5N8 and - Ca2Si5N8 . Angewandte Chemie International Edition 2017, 56, 4810--4813

    2017

  14. [22]

    Fe2Si5N8 : Access to Open-Shell Transition-Metal Nitridosilicates

    Bielec, P.; Janka, O.; Block, T.; P \"o ttgen, R.; Schnick, W. Fe2Si5N8 : Access to Open-Shell Transition-Metal Nitridosilicates. Angewandte Chemie International Edition 2018, 57, 2409--2412

    2018

  15. [23]

    L.; O'Donnell, S.; Huang, K.; Klein, R

    Rom, C. L.; O'Donnell, S.; Huang, K.; Klein, R. A.; Kramer, M. J.; Smaha, R. W.; Zakutayev, A. Low-temperature synthesis of cation-ordered bulk Zn3WN4 semiconductor via heterovalent solid-state metathesis. Chemical Science 2024, 15, 9709--9718

    2024

  16. [24]

    A Neutron Diffraction Investigation on Single Crystals of Titanium Carbide , Titanium Nitride , and Zirconium Nitride

    Christensen, A. A Neutron Diffraction Investigation on Single Crystals of Titanium Carbide , Titanium Nitride , and Zirconium Nitride . Acta Chemica Scandinavica 1975, 29a, 563--564

    1975

  17. [25]

    R.; Khan, I

    Kim, J.; Bauers, S. R.; Khan, I. S.; Perkins, J.; Park, B.-I.; Talley, K. R.; Kim, D.; Zakutayev, A.; Shin, B. Influence of hydrogen and oxygen on the structure and properties of sputtered magnesium zirconium oxynitride thin films. Journal of Materials chemistry A 2020, 8, 9364--9372

    2020

  18. [26]

    Electronic structure, dynamic stability, elastic, and optical properties of MgTMN2 (TM= Ti, Zr, Hf) ternary nitrides from first-principles calculations

    Xue, F.-n.; Sun, M.-s.; Feng, X.-y.; Lu, Y.; Zhang, J.-c. Electronic structure, dynamic stability, elastic, and optical properties of MgTMN2 (TM= Ti, Zr, Hf) ternary nitrides from first-principles calculations. Journal of Applied Physics 2021, 129

    2021

  19. [27]

    S.; Alqahtani, A.; Zulfiqar, A.; Zulfiqar, M

    Arslan, M. S.; Alqahtani, A.; Zulfiqar, A.; Zulfiqar, M. Investigating the impact of band gap engineering on optoelectronic properties of tetragonal MgZrN2 compound: A first principles study. Journal of Solid State Chemistry 2024, 124812

    2024

  20. [28]

    A.; Armiento, R.; Alling, B.; Eklund, P

    Gharavi, M. A.; Armiento, R.; Alling, B.; Eklund, P. Theoretical study of the phase transitions and electronic structure of (Zr_ 0.5 , Mg_ 0.5 )N and (Hf_ 0.5 , Mg_ 0.5 )N . Journal of Materials Science 2021, 56, 305--312

    2021

  21. [29]

    C.; Dussarrat, C.; Etourneau, J.; West, A

    Mather, G. C.; Dussarrat, C.; Etourneau, J.; West, A. R. A review of cation-ordered rock salt superstructure oxides. Journal of Materials Chemistry 2000, 10, 2219--2230

    2000

  22. [30]

    Band-structure calculations for the 3 d transition metal oxides in GW

    Lany, S. Band-structure calculations for the 3 d transition metal oxides in GW. Physical Review B—Condensed Matter and Materials Physics 2013, 87, 085112

    2013

  23. [31]

    Semiconducting transition metal oxides

    Lany, S. Semiconducting transition metal oxides. Journal of Physics: Condensed Matter 2015, 27, 283203

    2015

  24. [32]

    J.; Millican, S

    Bartel, C. J.; Millican, S. L.; Deml, A. M.; Rumptz, J. R.; Tumas, W.; Weimer, A. W.; Lany, S.; Stevanovi \'c , V.; Musgrave, C. B.; Holder, A. M. Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry. Nature Com...

    2018

  25. [33]

    Synthesis of Zn2NbN3 ternary nitride semiconductor with wurtzite-derived crystal structure

    Zakutayev, A. Synthesis of Zn2NbN3 ternary nitride semiconductor with wurtzite-derived crystal structure. Journal of Physics: Condensed Matter 2021, 33, 354003

    2021

  26. [34]

    Rumble, J. R. (ed.), ``Standard Thermodynamic Properties of Chemical Substances'' in CRC Handbook of Chemistry and Physics, 104th Edition (Internet Version). https://hbcp.chemnetbase.com/documents/09_04/09_04_0001.xhtml?dswid=6263 (accessed 2024-08-26)

    2024

  27. [35]

    D.; Broughton, R.; Jones, J

    O’Donnell, S.; Osborn, D.; Krishnan, G.; Block, T.; Koldemir, A.; Small, T. D.; Broughton, R.; Jones, J. L.; P \"o ttgen, R.; Andersson, G. G.; others Prediction and kinetic stabilization of Sn (II)-perovskite oxide nanoshells. Chemistry of Materials 2022, 34, 8054--8064

    2022

  28. [36]

    Synthesis and structure of the ternary nitride Li6WN4

    Yuan, W.; Hu, J.; Song, Y.; Wang, W.; Xu, Y. Synthesis and structure of the ternary nitride Li6WN4 . Powder diffraction 2005, 20, 18--21

    2005

  29. [37]

    The effect of cationic disordering on the electrochemical performances of the layered nitrides LiWN2 and Li_ 0.84 W_ 1.16 N2

    Kuhn, A.; Mart \' n-Gil, M.; Kaskel, S.; Str \"a hle, J.; Garc \' a-Alvarado, F. The effect of cationic disordering on the electrochemical performances of the layered nitrides LiWN2 and Li_ 0.84 W_ 1.16 N2 . Journal of the European Ceramic Society 2007, 27, 4199--4203

    2007

  30. [38]

    G.; Alexander, I

    Barker, M. G.; Alexander, I. C. Reactions of lithium nitride with cerium, thorium, and hafnium: formation of Li2CeN2 , Ce2N2O , Li2ThN2 , and Li2HfN2 . Journal of the Chemical Society, Dalton Transactions 1974, 2166--2170

    1974

  31. [39]

    Coelho, A. A. TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++. Journal of Applied Crystallography 2018, 51, 210--218

    2018

  32. [40]

    Inhomogeneous Electron Gas

    Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864

    1964

  33. [41]

    Ab initio molecular dynamics for liquid metals

    Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 1993, 47

    1993

  34. [42]

    Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies

    Stevanovi \'c , V.; Lany, S.; Zhang, X.; Zunger, A. Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies. Phys. Rev. B 2012, 85, 115104

    2012

  35. [43]

    P.; Burke, K.; Ernzerhof, M

    Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77

    1996

  36. [44]

    From ultrasoft pseudopotentials to the projector augmented-wave method

    Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59

    1999

  37. [45]

    inline" overflow=

    Sch \"o n, J.; Wevers, M.; Jansen, M. Investigation of the possible ternary nitrides in the system Li3N / Na3N . Solid state sciences 2000, 2, 449--456 mcitethebibliography main.bib0000664000000000000000000014245714723637277011217 0ustar rootroot@article rom2021bulk, title= Bu...

    arXiv

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Reviewed August 11, 2026 · model on record in the stance chip above.