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  1. Article ; Online: Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione.

    Nespolo, Massimo / Smaha, Rebecca W / Parkin, Sean

    Acta crystallographica Section B, Structural science, crystal engineering and materials

    2020  Volume 76, Issue Pt 4, Page(s) 643–649

    Abstract: Threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione, ... ...

    Abstract Threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione, C
    Keywords covid19
    Language English
    Publishing date 2020-07-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 2020841-8
    ISSN 2052-5206 ; 1600-5740 ; 1600-8650 ; 2052-5192
    ISSN (online) 2052-5206 ; 1600-5740 ; 1600-8650
    ISSN 2052-5192
    DOI 10.1107/S2052520620008021
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  2. Article: Influence of the Rare Earth Cation on the Magnetic Properties of Layered 12R-Ba

    Dzara, Michael J / Campello, Arthur C / Breidenbach, Aeryn T / Strange, Nicholas A / Park, James Eujin / Ambrosini, Andrea / Coker, Eric N / Ginley, David S / Lee, Young S / Bell, Robert T / Smaha, Rebecca W

    Chemistry of materials : a publication of the American Chemical Society

    2024  Volume 36, Issue 6, Page(s) 2810–2818

    Abstract: Material design is increasingly used to realize desired functional properties, and the perovskite structure family is one of the richest and most diverse: perovskites are employed in many applications due to their structural flexibility and compositional ...

    Abstract Material design is increasingly used to realize desired functional properties, and the perovskite structure family is one of the richest and most diverse: perovskites are employed in many applications due to their structural flexibility and compositional diversity. Hexagonal, layered perovskite structures with chains of face-sharing transition metal oxide octahedra have attracted great interest as quantum materials due to their magnetic and electronic properties. Ba
    Language English
    Publishing date 2024-03-09
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1500399-1
    ISSN 1520-5002 ; 0897-4756
    ISSN (online) 1520-5002
    ISSN 0897-4756
    DOI 10.1021/acs.chemmater.3c03014
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  3. Book ; Online: Bulk synthesis of Zn$_3$WN$_4$ via solid-state metathesis

    Rom, Christopher L. / O'Donnell, Shaun / Huang, Kayla / Klein, Ryan A. / Kramer, Morgan J. / Smaha, Rebecca W. / Zakutayev, Andriy

    2024  

    Abstract: Ternary nitrides are of growing technological importance, with applications as semiconductors, catalysts, and magnetic materials; however, new synthetic tools are needed to advance materials discovery efforts. Here, we show that Zn$_3$WN$_4$ can be ... ...

    Abstract Ternary nitrides are of growing technological importance, with applications as semiconductors, catalysts, and magnetic materials; however, new synthetic tools are needed to advance materials discovery efforts. Here, we show that Zn$_3$WN$_4$ can be synthesized via metathesis reactions between Li$_6$WN$_4$ and Zn$X_2$ ($X$ = Br, Cl, F). In situ synchrotron powder X-ray diffraction and differential scanning calorimetry show that the reaction onset is correlated with the Zn$X_2$ melting point and that product purity is inversely correlated with the reaction's exothermicity. High resolution synchrotron powder X-ray diffraction measurements show that this bulk synthesis produces a structure with substantial cation ordering, as opposed to the disordered structure initially discovered via thin film sputtering. Diffuse reflectance spectroscopy reveals that Zn$_3$WN$_4$ powders exhibit two optical absorption onsets at 2.5 eV and 4.0 eV, indicating wide-bandgap semiconducting behavior and suggesting a small amount of structural disorder. We hypothesize that this synthesis strategy is generalizable because many potential Li-$M$-N precursors (where $M$ is a metal) are available for synthesizing new ternary nitride materials. This work introduces a promising synthesis strategy that will accelerate the discovery of novel functional ternary nitrides and other currently inaccessible materials.
    Keywords Condensed Matter - Materials Science
    Subject code 540
    Publishing date 2024-01-03
    Publishing country us
    Document type Book ; Online
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  4. Article ; Online: Freezing of the Lattice in the Kagome Lattice Heisenberg Antiferromagnet Zn-Barlowite ZnCu_{3}(OD)_{6}FBr.

    Wang, Jiaming / Yuan, Weishi / Singer, Philip M / Smaha, Rebecca W / He, Wei / Wen, Jiajia / Lee, Young S / Imai, Takashi

    Physical review letters

    2022  Volume 128, Issue 15, Page(s) 157202

    Abstract: We use ^{79}Br nuclear quadrupole resonance (NQR) to demonstrate that ultraslow lattice dynamics set in below the temperature scale set by the Cu-Cu superexchange interaction J (≃160  K) in the kagome lattice Heisenberg antiferromagnet Zn-barlowite. The ... ...

    Abstract We use ^{79}Br nuclear quadrupole resonance (NQR) to demonstrate that ultraslow lattice dynamics set in below the temperature scale set by the Cu-Cu superexchange interaction J (≃160  K) in the kagome lattice Heisenberg antiferromagnet Zn-barlowite. The lattice completely freezes below 50 K, and ^{79}Br NQR line shapes become twice broader due to increased lattice distortions. Moreover, the frozen lattice exhibits an oscillatory component in the transverse spin echo decay, a typical signature of pairing of nuclear spins by indirect nuclear spin-spin interaction. This indicates that some Br sites form structural dimers via a pair of kagome Cu sites prior to the gradual emergence of spin singlets below ∼30  K. Our findings underscore the significant roles played by subtle structural distortions in determining the nature of the disordered magnetic ground state of the kagome lattice.
    Language English
    Publishing date 2022-05-02
    Publishing country United States
    Document type Journal Article
    ZDB-ID 208853-8
    ISSN 1079-7114 ; 0031-9007
    ISSN (online) 1079-7114
    ISSN 0031-9007
    DOI 10.1103/PhysRevLett.128.157202
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione

    Nespolo, Massimo / Smaha, Rebecca W / Parkin, Sean

    Acta Crystallogr B Struct Sci Cryst Eng Mater

    Abstract: Threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione, C21H16N2O4, has been reported recently [Trost et al. (2020). Org. Lett. 22, 2584-2589] but the twin characterization was not published. This twinning ... ...

    Abstract Threefold twinning in 1-{(R)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione, C21H16N2O4, has been reported recently [Trost et al. (2020). Org. Lett. 22, 2584-2589] but the twin characterization was not published. This twinning presents several interesting features. The crystal structure is monoclinic, but its lattice is metrically strongly pseudo-orthorhombic and underpins a strongly pseudo-hexagonal sublattice. Several possible twin laws are compatible with these metric specializations, among which the one found experimentally corresponds to a trichromatic point group. Twinning is by reticular pseudo-merohedry with twin index 2 and zero obliquity but a non-zero twin misfit. The twin lattice coincides with the pseudo-hexagonal sublattice of the individual domain, which justifies the adoption of the unconventional setting B21 of the space group.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #32831282
    Database COVID19

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  6. Article ; Online: Ruthenium-Catalyzed Asymmetric Allylic Alkylation of Isatins.

    Trost, Barry M / Kalnmals, Christopher A / Ramakrishnan, Divya / Ryan, Michael C / Smaha, Rebecca W / Parkin, Sean

    Organic letters

    2020  Volume 22, Issue 7, Page(s) 2584–2589

    Abstract: A new ruthenium-based catalytic system for branched-selective asymmetric allylic alkylation is disclosed and applied to the synthesis of chiral isatin derivatives. The catalyst, which is ... ...

    Abstract A new ruthenium-based catalytic system for branched-selective asymmetric allylic alkylation is disclosed and applied to the synthesis of chiral isatin derivatives. The catalyst, which is generated
    Language English
    Publishing date 2020-03-23
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1523-7052
    ISSN (online) 1523-7052
    DOI 10.1021/acs.orglett.0c00504
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  7. Book ; Online: Bulk and film synthesis pathways to ternary magnesium tungsten nitrides

    Rom, Christopher L. / Smaha, Rebecca W. / Knebel, Callan A. / Heinselman, Karen N. / Neilson, James R. / Bauers, Sage R. / Zakutayev, Andriy

    2023  

    Abstract: Bulk solid state synthesis of nitride materials usually leads to thermodynamically stable, cation-ordered crystal structures, whereas thin film synthesis tends to favor disordered, metastable phases. This dichotomy is inconvenient both for basic ... ...

    Abstract Bulk solid state synthesis of nitride materials usually leads to thermodynamically stable, cation-ordered crystal structures, whereas thin film synthesis tends to favor disordered, metastable phases. This dichotomy is inconvenient both for basic materials discovery, where non-equilibrium thin film synthesis methods can be useful to overcome reaction kinetic barriers, and for practical technology applications where stable ground state structures are sometimes required. Here, we explore the uncharted Mg-W-N chemical phase space, using rapid thermal annealing to reconcile the differences between thin film and bulk powder syntheses. Combinatorial co-sputtering synthesis from Mg and W targets in a N$_2$ environment yielded cation-disordered Mg-W-N phases in the rocksalt (0.1< Mg/(Mg+W) <0.9), and hexagonal boron nitride (0.7< Mg/(Mg+W) <0.9) structure types. In contrast, bulk synthesis produced a cation-ordered polymorph of MgWN$_2$ that consists of alternating layers of rocksalt-like [MgN$_6$] octahedra and nickeline-like [WN$_6$] trigonal prisms (denoted "rocksaline"). Thermodynamic calculations corroborate these observations, showing rocksaline MgWN$_2$ is stable while other polymorphs are metastable. We also show that rapid thermal annealing can convert disordered rocksalt films to this cation-ordered polymorph near the MgWN$_2$ stoichiometry. Electronic structure calculations suggest that this rocksalt-to-rocksaline structural transformation should also drive a metallic-to-semiconductor transformation. In addition to revealing three new phases (rocksalt MgWN$_2$ and Mg$_3$WN$_4$, hexagonal boron nitride Mg$_3$WN$_4$, and rocksaline MgWN$_2$), these findings highlight how rapid thermal annealing can control polymorphic transformations, adding a new strategy for exploration of thermodynamic stability in uncharted phase spaces.
    Keywords Condensed Matter - Materials Science
    Subject code 540
    Publishing date 2023-06-03
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Book ; Online: Autonomous sputter synthesis of thin film nitrides with composition controlled by Bayesian optimization of optical plasma emission

    Febba, Davi M. / Talley, Kevin R. / Johnson, Kendal / Schaefer, Stephen / Bauers, Sage R. / Mangum, John S. / Smaha, Rebecca W. / Zakutayev, Andriy

    2023  

    Abstract: Autonomous experimentation has emerged as an efficient approach to accelerate the pace of materials discovery. Although instruments for autonomous synthesis have become popular in molecular and polymer science, solution processing of hybrid materials and ...

    Abstract Autonomous experimentation has emerged as an efficient approach to accelerate the pace of materials discovery. Although instruments for autonomous synthesis have become popular in molecular and polymer science, solution processing of hybrid materials and nanoparticles, examples of autonomous tools for physical vapour deposition are scarce yet important for the semiconductor industry. Here, we report the design and implementation of an autonomous instrument for sputter deposition of thin films with controlled composition, leveraging a highly automated sputtering reactor custom-controlled by Python, optical emission spectroscopy (OES), and Bayesian optimization algorithm. We modeled film composition, measured by x-ray fluorescence, as a linear function of emission lines monitored during the co-sputtering from elemental Zn and Ti targets in N$_2$ atmosphere. A Bayesian control algorithm, informed by OES, navigates the space of sputtering power to fabricate films with user-defined composition, by minimizing the absolute error between desired and measured emission signals. We validated our approach by autonomously fabricating Zn$_x$Ti$_{1-x}$N$_y$ films with deviations from the targeted cation composition within relative 3.5 %, even for 15 nm thin films, demonstrating that the proposed approach can reliably synthesize thin films with specific composition and minimal human interference. Moreover, the proposed method can be extended to more difficult synthesis experiments where plasma intensity depends non-linearly on pressure, or the elemental sticking coefficients strongly depend on the substrate temperature.

    Comment: Paper submitted to APL Materials
    Keywords Physics - Applied Physics ; Computer Science - Machine Learning
    Subject code 660
    Publishing date 2023-05-18
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article: Alloying a single and a double perovskite: a Cu

    Connor, Bridget A / Smaha, Rebecca W / Li, Jiayi / Gold-Parker, Aryeh / Heyer, Alexander J / Toney, Michael F / Lee, Young S / Karunadasa, Hemamala I

    Chemical science

    2021  Volume 12, Issue 25, Page(s) 8689–8697

    Abstract: Introducing heterovalent cations at the octahedral sites of halide perovskites can substantially change their optoelectronic properties. Yet, in most cases, only small amounts of such metals can be incorporated as impurities into the three-dimensional ... ...

    Abstract Introducing heterovalent cations at the octahedral sites of halide perovskites can substantially change their optoelectronic properties. Yet, in most cases, only small amounts of such metals can be incorporated as impurities into the three-dimensional lattice. Here, we exploit the greater structural flexibility of the two-dimensional (2D) perovskite framework to place three distinct stoichiometric cations in the octahedral sites. The new layered perovskites A
    Language English
    Publishing date 2021-05-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d1sc01159f
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  10. Article: High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN

    Sherbondy, Rachel / Smaha, Rebecca W / Bartel, Christopher J / Holtz, Megan E / Talley, Kevin R / Levy-Wendt, Ben / Perkins, Craig L / Eley, Serena / Zakutayev, Andriy / Brennecka, Geoff L

    Chemistry of materials : a publication of the American Chemical Society

    2022  Volume 34, Issue 15, Page(s) 6883–6893

    Abstract: Nitride perovskites have only been experimentally realized in very few cases despite the widespread existence and commercial importance of perovskite materials. From oxide perovskites used in ultrasonics to halide perovskites that have revolutionized the ...

    Abstract Nitride perovskites have only been experimentally realized in very few cases despite the widespread existence and commercial importance of perovskite materials. From oxide perovskites used in ultrasonics to halide perovskites that have revolutionized the photovoltaics industry, the discovery of new perovskite materials has historically impacted a wide number of fields. Here, we add two new perovskites, CeWN
    Language English
    Publishing date 2022-08-01
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1500399-1
    ISSN 1520-5002 ; 0897-4756
    ISSN (online) 1520-5002
    ISSN 0897-4756
    DOI 10.1021/acs.chemmater.2c01282
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