Crystal Growth & Design最新文献

{"title":"Ultra-Low Afterglow and Fast Decay LYSO Scintillation Crystal by Co-Doping of Ni and In","authors":"Zhongjun Xue,&nbsp;Zhe Zhang,&nbsp;Chengyi Li,&nbsp;Peng Qiu,&nbsp;Shuwen Zhao,&nbsp;Dongzhou Ding","doi":"10.1021/acs.cgd.6c01001","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c01001","url":null,"abstract":"<p>Cerium-doped yttrium lutetium silicate (LYSO:Ce) scintillation crystals have significant application value in the field of radiation detection due to their excellent comprehensive scintillation performance. However, their strong afterglow and relatively long scintillation decay time (∼42 ns) severely limit their application in the field of high-repetition-rate ultrafast radiation detection. To address this challenge, we propose a multi-ion co-doping strategy to optimize afterglow and decay time of LYSO:Ce crystal. A series of Ni²⁺, In³⁺ co-doped LYSO:Ce,Ni,<em>x</em>In crystals were prepared using the Czochralski (Cz) method, and the regulation mechanism of Ni²⁺ and In³⁺ co-doping on the scintillation performance of the crystal was systematically investigated. It was found that the co-doping of Ni²⁺ and In³⁺ can optimally shorten the excited-state lifetime of the luminescent center Ce in the crystal by approximately 40%, significantly suppressing the deep and shallow energy level traps in the crystal. This, in turn, significantly optimizes the afterglow level (reducing it by about 2 orders of magnitude) and reduces the scintillation decay time of the crystal (shortening it by approximately 32%). The collaborative co-doping strategy proposed in this work is expected to be extended to other scintillation materials with Ce as the luminescent center, enabling efficient regulation of afterglow and scintillation decay time.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8437–8443"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From Solution Associates to Crystal Packing: Molecular Origins of Solvent-Dependent Polymorphism in Tecovirimat","authors":"Alexander A. Ivlev,&nbsp;Evgenii D. Kadtsyn","doi":"10.1021/acs.cgd.6c00885","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c00885","url":null,"abstract":"<p>Solvent-dependent polymorphism remains one of the central challenges in pharmaceutical crystallization. The molecular mechanisms governing polymorph selection are often poorly understood. In the present work, molecular dynamics (MD) simulations were used to investigate the relationship between solution-phase association and polymorph formation in the antiviral drug tecovirimat. A series of atomistic models with increasing concentrations were constructed in various solvents. Principal component analysis (PCA) and conformational analysis revealed that the conformational behavior of tecovirimat molecules is largely insensitive to both concentration and solvent identity. In contrast, pronounced solvent-dependent differences were observed in the intermolecular association. Radial distribution functions (RDFs) and direct analysis of molecular associates showed that benzene solutions are enriched in inclined, parallel, and antiparallel associates, whereas ethyl acetate favors crossed hydrogen-bonded dimers and chain-like higher-order clusters composed of orthogonal molecules. Comparison with the crystal structures of the anhydrous polymorphs IV and VI revealed a close correspondence between the dominant solution associates and the packing motifs present in the respective crystalline phases. The results suggest that solvent-dependent polymorph selection in tecovirimat is governed primarily by differences in the intermolecular organization established in solution.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8290–8301"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-Density Cd/Na Mixed-Metal Energetic Coordination Polymer Constructed via In Situ Tetrazole Formation","authors":"Abhishek Kumar Yadav,&nbsp;Sonali Kukreja,&nbsp;Michael J. Zdilla,&nbsp;Srinivas Dharavath","doi":"10.1021/acs.cgd.6c01092","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c01092","url":null,"abstract":"<p>The development of heat-resistant energetic materials that simultaneously combine high thermal stability, acceptable detonation performance, and low mechanical sensitivity remains a major challenge in energetic materials research. Herein, we report a highly dense heterometallic Cd/Na metal energetic coordination polymer (ECP), <strong>[Cd</strong>_{<strong>3</strong>}<strong>NaCl(C</strong>_{<strong>3</strong>}<strong>H</strong>_{<strong>6</strong>}<strong>N</strong>_{<strong>18</strong>}<strong>O)]</strong>_{<strong><em>n</em></strong>}, constructed through a unique in situ tetrazole-forming strategy, in which tetrazole generation and framework assembly occur concurrently, enabling effective immobilization of Cadmium ions within a rigid three-dimensional energetic framework. The ECP exhibits an exceptional crystal density of 3.03 g cm⁻³ and a high decomposition temperature of 361 °C, demonstrating remarkable thermal endurance. Furthermore, the material shows acceptable detonation performance (VOD = 6940 m s⁻¹; DP = 29.8 GPa) together with low mechanical sensitivity (IS = 40 J; FS = 360 N), achieving a favorable balance between energetic performance and safety. Single-crystal analysis reveals that the cooperative Cd/Na coordination environment and dense supramolecular packing play a crucial role in enhancing the framework rigidity and thermal stability. The enhanced stability and energetic behavior arise from the synergistic effects of in situ generated tetrazole ligands, strong Cd−N coordination, heterometallic assembly, and efficient crystal packing. This work demonstrates that combining in situ heterocycle formation with mixed-metal coordination polymer engineering is an effective and underexplored strategy for developing thermally robust energetic materials with reliable performance and low mechanical sensitivity.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8504–8510"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coordination of Biocompatible Metals with Selenoesters: A New Route for Enhanced Antimicrobial Agents","authors":"Diogo F. Baptista,&nbsp;Catarina Henriques,&nbsp;João Paulo Telo,&nbsp;Nuno P. Mira,&nbsp;Vânia André,&nbsp;Alexandra M. M. Antunes","doi":"10.1021/acs.cgd.6c00220","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c00220","url":null,"abstract":"<p>The aim of this work was to assess how the antimicrobial activity of selenoesters is modulated by coordination with biocompatible metals. Liquid-assisted grinding (LAG) was used to prepare coordination derivatives of carboxylic acid- and amide-containing selenoesters with Mg²⁺ and Zn²⁺. While the strategy was unsuccessful for coordinating acid-containing selenoesters<span></span>resulting in hydrolysis and the unexpected formation of a magnesium(II)-based MOF with a diselenide linker<span></span>it revealed a promising and sustainable route for synthesizing novel selenium-based materials. In contrast, LAG-mediated synthesis successfully yielded a zinc(II) complex with an amide-containing selenoester by selectively coordinating the oxygen atom of the amide group with the metal center. Subsequent antimicrobial assays revealed that complexation with zinc(II) substantially broadened the antimicrobial spectrum compared to both parent selenoester and ZnCl₂, indicating that its biological activity is not merely due to a synergistic effect of its precursors. Thus, while the non-complexed selenoester demonstrated activity exclusively against Gram-positive <em>S. aureus</em>, complexation with Zn²⁺ enhanced its activity against Gram-negative bacteria (<em>P. aeruginosa</em> and <em>E. coli</em>) and pathogenic fungal species of the <em>Candida</em> genus. The difference in activity against these different microbial species might reflect a different interaction with the cell envelope of these cells (known to be structurally different) and that might impact the access of the molecules to the microbial cell. This study highlights the potential of mechanochemical synthesis to generate novel organoselenium−metal architectures with promising antimicrobial properties, thereby expanding the chemical space for this type of interaction and encouraging further exploration of their biological mechanisms.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8035–8042"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221952","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polymorph-Dependent Mechanical Behavior of 2-Bromo-3-Chlorbenzoic Acid Crystals: Plastic Bending, Twisting, and Shearing","authors":"Deepak Rajput,&nbsp;Sameer V. Dalvi","doi":"10.1021/acs.cgd.6c00833","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c00833","url":null,"abstract":"<p>Polymorphism plays a critical role in determining the mechanical behavior of molecular crystals. In the present study, we have investigated the polymorphism-dependent mechanical behavior of 2-bromo-3-chlorobenzoic acid (2B3CBA). During evaporative crystallization, 2B3CBA was found to crystallize in two polymorphic forms, namely, Form I (monoclinic) and Form II (triclinic). Form I crystals were also obtained through the sublimation of 2B3CBA. Form I crystals, which exhibit a needle-shaped morphology, were found to undergo one-dimensional plastic bending along with delamination of crystal strands. These crystals were also found to be twistable. On the other hand, Form II crystals, which have block-shaped morphology, underwent mechanical shearing upon application of mechanical stress. Detailed structural, thermal, and mechanical investigations were performed using powder X-ray diffraction, DSC, scanning electron microscopy, single-crystal X-ray diffraction, confocal Raman spectroscopy, Hirshfeld surface analysis, interaction energy calculations, and nanoindentation studies. Structural analysis revealed that the distinct mechanical responses of the two polymorphs originate from differences in slip-plane arrangements, intermolecular interaction energies, and molecular layer organization.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8219–8231"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hexacatenar Columnar Liquid Crystals with a Perfluoronaphthalene-Core: Synthesis, Self-Organization, Charge Transport and Photoluminescence","authors":"Jiao Jian,&nbsp;Yu Luo,&nbsp;Chong-Yang Zeng,&nbsp;Xiao-Yan Bai,&nbsp;Bo Xiao,&nbsp;Ke-Qing Zhao,&nbsp;Bertrand Donnio","doi":"10.1021/acs.cgd.6c01042","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c01042","url":null,"abstract":"<p>Columnar liquid crystals featuring one-dimensional charge transport and self-assembly are of considerable interest for organic electronic applications such as organic field-effect transistors (OFETs) and organic light-emitting diodes (OLEDs). Fluorination emerges as a powerful strategy to fine-tune the mesomorphic behavior through noncovalent interactions thereby optimizing stability, charge mobility, and device performance. In this work, we report the design and synthesis of a series of hexacatenar compounds (<strong>2</strong>_<em>n</em> series) constructed from an electron-deficient central perfluoronaphthalene core and two peripheral multi-tailed benzene units via butyllithium-mediated nucleophilic aromatic substitution (S_NAr). This palladium-free route affords the target compounds in 48−68% yield, circumventing the use of noble metal catalysts for cross-coupling. For comparative structure−property analysis, two control compounds were prepared: a nonfluorinated naphthalene-core analog (<strong>4</strong>₆) and a fluorinated naphthalene-core deprived of alkoxy chains (<strong>2</strong>H). The mesomorphic behavior was systematically investigated by differential scanning calorimetry (DSC), polarizing optical microscopy (POM), and small- and wide-angle X-ray scattering (S/WAXS). All <strong>2</strong>_<em>n</em> hexacatenars exhibit a hexagonal columnar (Col_hex) mesophase over a wide temperature range. Increasing the alkyl chain length gradually lowers the clearing point from 100 °C to 78 °C, whereas the incorporation of branched chains extends the mesophase stability down to room temperature, significantly broadening the mesogenic window. Notably, the nonfluorinated alkylated control compound (<strong>4</strong>₆) is not mesogenic, unequivocally demonstrating that fluorine-induced noncovalent interactions<span></span>likely involving F···H and F···π contacts<span></span>serve as the essential driving force for mesophase formation. Beyond their mesogenic properties, the target compounds exhibit blue-violet photoluminescence both in solution and in the solid state, with a fluorescence quantum yield of up to 30% in cyclohexane, underscoring their favorable photophysical characteristics. SCLC measurements reveal that the chain topology, whether linear or branched, directly influences charge transport, resulting in either electron-dominated charge transport or ambipolar charge transport, with electron mobility ranging from 10⁻⁴ to 10⁻³ cm² V⁻¹ s⁻¹.The combined modulation of mesomorphism by fluorination and flexible chain engineering, together with the efficient, metal-free synthetic protocol, provides a robust molecular design strategy for optimizing polycatenar columnar liquid crystal materials for opto-electronic applications.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8464–8472"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221963","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Water-Stable Metal−Organic Framework with a Tuned Pore Microenvironment for Selective Acetylene Separation","authors":"Wen Jiang,&nbsp;Ke Zhao,&nbsp;Youran Li,&nbsp;Dongmei Wang","doi":"10.1021/acs.cgd.6c01077","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c01077","url":null,"abstract":"<p>Due to the highly similar molecular dimensions, polarizability, and physicochemical properties among C₂H₂, CO₂, C₂H₆, and C₂H₄, these gas molecules always exhibit analogous adsorption behaviors in conventional porous adsorbents. Therefore, the precise and high-efficient separation of C₂H₂ from multi-component light hydrocarbon mixtures remains a formidable challenge in practical industrial separation processes. In this work, we have synthesized a metal−organic framework denoted <strong>ZJNU-412</strong>, which possesses one-dimensional channels functionalized with uncoordinated O atoms and aromatic rings. These functional groups serve as high-affinity recognition sites toward C₂H₂. At 298 K and 1 bar, the C₂H₂ uptake capacity of <strong>ZJNU-412</strong> reaches 49.6 cm³ g⁻¹, markedly exceeding those of CO₂ (21.8 cm³ g⁻¹), C₂H₆ (21.6 cm³ g⁻¹), and C₂H₄ (21.0 cm³ g⁻¹). Ideal adsorbed solution theory (IAST) calculations revealed that the considerable separation selectivity for equimolar C₂H₂/CO₂, C₂H₂/C₂H₆, and C₂H₂/C₂H₄ mixtures is 10.8, 10.0, and 11.7, respectively. Fixed-bed breakthrough experiments verified that <strong>ZJNU-412</strong> can efficiently isolate C₂H₂ from binary C₂H₂/CO₂, C₂H₂/C₂H₆, and C₂H₂/C₂H₄ mixtures as well as a complex quaternary C₂H₂/CO₂/C₂H₆/C₂H₄ system, accompanied by outstanding cycling stability. Impressively, this material retained its outstanding separation performance even under 50% relative humidity. Collectively, these results reveal that <strong>ZJNU-412</strong> exhibits great potential for broad industrial applications in acetylene separation.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8489–8496"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149221973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Weak Interaction-Driven Self-Assembly of Low-Hygroscopicity Oxidizers for Biocidal Nanoenergetic Materials with Favorable Ignition Performance","authors":"Shiyong Chen,&nbsp;Yinning Zeng,&nbsp;Sili Liu,&nbsp;Cheng Dong,&nbsp;Shuping Li,&nbsp;Yuan Gao,&nbsp;Zhenxin Yi,&nbsp;Yu Lu,&nbsp;Yan Li,&nbsp;Shunguan Zhu,&nbsp;Lin Zhang","doi":"10.1021/acs.cgd.6c00618","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c00618","url":null,"abstract":"<p>Iodine pentoxide (I₂O₅) features a high elemental iodine content, and the composite materials formed with nano-aluminum (n-Al) exhibit both high reactivity and abundant gas generation. However, the n-Al/I₂O₅ system suffers from a long ignition delay and strong hygroscopicity of I₂O₅. In this work, a novel iodine-rich energetic oxidizer, [C₂H₁₀N₂](H₂I₃O₉)₂ (EAI-2), was designed and synthesized via weak interaction-driven self-assembly, achieving an ultralow hygroscopicity of ≤0.06% and a high iodine content of 68.26%. Single-crystal X-ray diffraction revealed that the supramolecular architecture was stabilized by cooperative halogen bonds (I···O) and hydrogen bonds (N−H···O). These cooperative interactions effectively shielded the samples from moisture adsorption. Three n-Al/EAI-2 composites were prepared via physical mixing (PM), cooling crystallization (CC), and spray antisolvent (SA) methods. Systematic characterizations demonstrated that the preparation method profoundly affected the crystal morphology, interfacial contact, and mixing uniformity of the composites. SA-n-Al/EAI-2 exhibited the most intimate interfacial contact, attributed to the rapid nucleation and constrained crystal growth during the antisolvent-induced precipitation. Consequently, SA-n-Al/EAI-2 displayed superior sensitivity performances, with an impact sensitivity of &gt;30 J, a friction sensitivity of 108 N, and a flame sensitivity of 7.9 cm, outperforming CC-n-Al/EAI-2. The ignition delay of SA-n-Al/EAI-2 (337.6 ms) was significantly shorter than that of n-Al/I₂O₅ (1039.6 ms) and PM-n-Al/EAI-2 (946.7 ms), demonstrating the critical role of interfacial engineering in energy release behavior. This study elucidates the relationship between crystallization methodology, supramolecular structure, and energetic performance, providing a crystal-engineering strategy for the design of advanced nano-thermites.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 20","pages":"8129–8141"},"PeriodicalIF":3.6,"publicationDate":"2026-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149222078","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Counter-Anion-Directed Supramolecular Organization Modulates Spin Crossover in Mononuclear Mn(III) Schiff−Base Complexes","authors":"Anangamohan Panja,&nbsp;Narayan Ch. Jana,&nbsp;Zvonko Jagličić","doi":"10.1021/acs.cgd.6c01125","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c01125","url":null,"abstract":"<p>The influence of counter-anion-directed supramolecular organization on the spin-crossover (SCO) behavior of Mn(III) complexes has been systematically investigated using a series of seven mononuclear complexes containing the same SCO-active [Mn(5-Cl-3-Me-sal₂-323)]⁺ cation paired with ClO₄⁻ (<strong>1</strong>), BF₄⁻ (<strong>2</strong>), BPh₄⁻ (<strong>3</strong>), PF₆⁻ (<strong>4</strong>), CF₃SO₃⁻ (<strong>5</strong>), NO₃⁻ (<strong>6</strong>), and I⁻ (<strong>7</strong>) counter anions. Variable-temperature magnetic susceptibility measurements reveal markedly different magnetic behaviors, ranging from a persistent high-spin (HS) state to nearly complete thermally induced spin crossover, despite the complexes possessing nearly identical MnN₄O₂ coordination environments. Variable-temperature single-crystal X-ray diffraction demonstrates that spin-state changes are accompanied by the characteristic anisotropic structural expansion of the equatorial MnN₄ plane, while the axial Mn−O bonds remain essentially unchanged. Detailed analyses of the supramolecular structures reveal that the counter anions direct distinct hydrogen-bonding topologies and crystal packing arrangements. The absence of conventional hydrogen-bonding interactions is associated with the persistent HS state in complex <strong>3</strong>, one-dimensional hydrogen-bonded chains are associated with broad and gradual spin crossover in complexes <strong>1</strong>, <strong>2</strong>, <strong>4</strong>, and <strong>5</strong>, whereas additional supramolecular cross-linking in complex <strong>6</strong> is associated with incomplete spin-state conversion and increased lattice rigidity. In contrast, an extended two-dimensional hydrogen-bonding network in complex <strong>7</strong> is associated with the largest extent of spin-state conversion in the series despite the comparatively weak individual N−H···I interactions. These results demonstrate that spin-crossover behavior is strongly influenced by the interplay between hydrogen-bond topology, crystal packing, and lattice flexibility, providing mechanistic insights for the rational design of Mn(III)-based spin-crossover materials.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 19","pages":"7950–7960"},"PeriodicalIF":3.6,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149093644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Orientation-Dependent Domain Structure and Buffer Layer Functionality of Epitaxial Bixbyite Sc2O3 Thin Films","authors":"Silvia Damerio,&nbsp;Saul Estandia,&nbsp;Gabriele De Luca","doi":"10.1021/acs.cgd.6c00557","DOIUrl":"https://doi.org/10.1021/acs.cgd.6c00557","url":null,"abstract":"<p>We report the epitaxial growth of high-quality bixbyite-structured Sc₂O₃ thin films on differently oriented Yttria-stabilized Zirconia (YSZ) substrates by radio-frequency magnetron sputtering. Films grown along the ⟨111⟩ orientation exhibit atomically flat surfaces, full structural relaxation, and a single rotational variant, as confirmed by X-ray diffraction and scanning transmission electron microscopy. In contrast, ⟨001⟩-oriented films display rotational domains and residual tensile strain, while ⟨110⟩-oriented films exhibit a columnar morphology with significantly higher surface roughness. When we use ⟨111⟩-oriented Scandia-buffered YSZ substrates to grow hexagonal YMnO₃ thin films, we stabilize them in a compressive strain state. These results establish Sc₂O₃ epitaxial films as promising virtual buffer layers for the growth of functional oxides.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"26 19","pages":"7547–7555"},"PeriodicalIF":3.6,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149093699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}