Acta crystallographica Section B, Structural science, crystal engineering and materials最新文献

{"title":"The Ammann-Kramer-Neri tiling model of a P-ZnMgEr Bergman-type quasicrystal based on in-house X-ray diffraction.","authors":"Ireneusz Buganski, Stanislav Vrtnik, Andreja Jelen, Jože Luzar, Radoslaw Strzalka, Janusz Wolny, Joachim Kusz, Nobuhisa Fujita","doi":"10.1107/S205252062600003X","DOIUrl":"10.1107/S205252062600003X","url":null,"abstract":"<p><p>This study presents the atomic structure solution of a primitive icosahedral Zn_70.83Mg_20.31Er_8.86 quasicrystal using in-house X-ray diffraction and the Ammann-Kramer-Neri tiling framework. The structural model with 344 parameters refined against 2674 Bragg peaks achieves a reasonable R factor of 0.1407. Both Bergman and Tsai clusters, key motifs in the quasicrystal architecture, are identified within the structure, suggesting a hybrid character that bridges traditionally distinct quasicrystal types. The Tsai clusters show positional disorder and unusually short Mg-Mg distances (∼2.3 Å), hinting at the complex nature of the bond. Despite only moderate data resolution, the model reveals phason-related features and relatively low phasonic disorder, consistent with previously modelled Zn-Mg-Tm. This work demonstrates that the tiling can reliably reproduce real atomic configurations, which supports the use of models based on the Ammann-Kramer-Neri tiling in quasicrystalline atomic structure research. The findings contribute to ongoing efforts to decode the structural diversity and physical properties of rare-earth-containing quasicrystals.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13058901/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146155655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding and rationalizing the structure of ionic solids by computational application of Beck's extended coordination number rule.","authors":"Niklas Langer, Holger Kohlmann","doi":"10.1107/S2052520626001794","DOIUrl":"10.1107/S2052520626001794","url":null,"abstract":"<p><p>Crystal chemical rules are widely applied to understand and rationalize inorganic crystal structures. Examples of such include Pauling rules and Beck's extended coordination number rule. For the latter no large-scale benchmark has been performed yet. A rigorous analysis of the validity of the extended coordination number rule was performed on a dataset consisting of 1044 ternary fluorides. 59.9% of the examined crystal structures agree with Beck's rule. An additional 22.3% of structures the deviations can be explained by a more or equally homogenous distribution of charges, thus yielding a total rationalization power of 82.2%. The structural complexity of the crystal structures was identified as a main reason for disagreement with Beck's rule.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13058904/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147525360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantitative analysis of facet growth during directional solidification of salol.","authors":"Anassya Raad, Nathalie Bergeon, Nathalie Mangelinck-Noël, Fatima L Mota","doi":"10.1107/S2052520626001769","DOIUrl":"10.1107/S2052520626001769","url":null,"abstract":"<p><p>The growth dynamics of faceted materials exhibit slow attachment kinetics, strong solid-liquid anisotropy, and specific kinetic coefficients. The formation of structures, facet dynamics and defects during growth strongly influence the properties of the resulting materials. Using the transparent model material salol and the method of controlled directional solidification, this work aims to provide a deeper understanding of the formation of structures in faceted materials, which remain insufficiently understood. The study reveals that after an initial transient period, the solid-liquid interface stabilizes, with its position linked to the interface undercooling. Facet size heterogeneity is characterized with a tendency to larger facets for lower thermal gradients. A methodology is developed to exploit experimentally measured angles into a three-dimensional angle in the crystals, allowing the identification of the crystallographic nature of the facets. Despite random and unknown initial orientations, the interface is predominantly bounded by {111} planes. Facet velocities are analyzed, and deviations from theoretical predictions are attributed to competitive growth processes. The analysis of facet velocities as a function of undercooling suggests a growth mechanism primarily controlled by two-dimensional nucleation. It is shown that the experimental data relating the growth rate of {111} facets to the undercooling correspond to bi-dimensional kinetic growth law in most cases. Only a few data point can be related to a kinetic growth law driven by screw dislocation emerging at the {111} facet surface.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13058903/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147363652","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unravelling superstructure and electronic ordering in LiNiO₂ bulk single crystals grown by optical floating zone technique.","authors":"Uthayakumar Sivaperumal, Daniel G Porter, David J Voneshen, Jon P Goff","doi":"10.1107/S2052520626001009","DOIUrl":"10.1107/S2052520626001009","url":null,"abstract":"<p><p>Although there have been several studies on the powder form, there has yet to be a report on the bulk crystal growth and its property studies of LiNiO₂. In the present study, we report the first successful growth of a LiNiO₂ single crystal by employing the optical floating-zone technique. Structural properties have been studied using single-crystal X-ray diffraction (XRD). The structural refinement of the single-crystal XRD data, along with the Laue diffraction patterns, confirms that this system crystallizes in a rhombohedral unit cell in space group R3m and the presence of a single grain along the length of the grown crystal. Furthermore, for the first time, we have observed and determined their superstructures as a function of temperature using single-crystal XRD. We have also conducted a study using the high flux of synchrotron X-rays to demonstrate the mechanism which drives the superstructure witnessed by the single-crystal XRD. Resonant elastic X-ray scattering was used to confirm the superstructure and the mixed valence state of different Ni sites. No additional ordering phenomena were observed, including magnetic or electronic ordering. Our study demonstrates the optimization of LiNiO₂ growth parameters and provides information about atomic and electronic ordering in the system, including the onset of a superstructure phase. This will provide a basis for further work in developing improved cathode materials and understanding quantum spin liquids.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13058902/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147466681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Three polytypes of lapachol, a natural pigment with promising pharmacological properties. Corrigendum.","authors":"Natasha Di Benedetto, Mario A Macías, Noelia Méndez, Miguel Martínez Cabrera, Leopoldo Suescun","doi":"10.1107/S205252062600329X","DOIUrl":"https://doi.org/10.1107/S205252062600329X","url":null,"abstract":"<p><p>Corrigendum to the article by Di Benedetto et al. [(2026). Acta Cryst. B82, 54-60].</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147589359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure and properties of (Nd,Sr)(Al,Ta)O₃ (NSAT) substrate crystals.","authors":"Roberts Blukis, Christian Rhode, Thilo Remmele, Elias Kluth, Rüdiger Goldhahn, Martin Feneberg, Ambra Celotto, Giorgio Divitini, Mario Brützam, Darrell G Schlom, Christo Guguschev","doi":"10.1107/S2052520626000703","DOIUrl":"10.1107/S2052520626000703","url":null,"abstract":"<p><p>An emerging cubic substrate material (Nd,Sr)(Al,Ta)O₃ (NSAT) has been analysed using powder and single-crystal X-ray diffraction, transmission electron microscopy, infrared (IR) and ultraviolet-visible range ellipsometry as well as IR- and Raman spectroscopies. Based on this experimental characterization, the structure and vibrational properties are described with improved understanding. On a large length scale the NSAT substrate is found to have a basic simple cubic perovskite structure (a = 3.8427 Å) that, on a small length scale, is subdivided into superstructure ordered nanoscale domains with doubled lattice (unit-cell) parameter (a = 7.6855 Å). Ellipsometry and vibrational spectroscopy show absorption bands consistent with the expected structure type, however, the peak widths indicate significant local deviations from the perfectly ordered superstructure or ideal solid solution. Since the lattice parameter is unaffected, the observed inhomogeneity is not expected to affect the use of NSAT as a substrate for most applications.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":2.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13058900/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147289121","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"CRYSP: construction and visualization of crystal shapes in natural habits and on planar substrates.","authors":"Xing Zhong Li","doi":"10.1107/S2052520625011540","DOIUrl":"10.1107/S2052520625011540","url":null,"abstract":"<p><p>CRYSP has been developed as a crystallographic tool for the construction and visualization of crystal shapes. The input parameters for software are crystal structure files, Miller indices, and corresponding minimum surface energies. A graphical user-friendly interface is provided, along with automatic conversion from crystallographic space groups to point groups, simplifying the input of interfacial energies and their orientations. The algorithm of Wulff construction, as described in a research paper on the SOWOS software, has been modified to include a cleavage option, enabling the identification of very small facets, short edges, and nearly coincidence vertices. This enhancement allows the construction of crystal shapes both in natural habits and on planar substrates, the latter corresponding to the Winterbottom construction. Visualization in pseudo-color is provided, including facet indices and quantitative parameters such as edge length, facet area, and crystal volume. The software also supports morphologies associated with non-crystallographic point groups, e.g. icosahedral symmetry. CRYSP serves as a versatile tool for crystallography, nanostructures and any other field where crystal facets are involved.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12869523/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146016899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Acta Crystallographica Section B welcomes three new Co-editors.","authors":"Louise Dawe, Andrzej Katrusiak, Ashwini Nangia, Amanda Berry","doi":"10.1107/S2052520626000685","DOIUrl":"10.1107/S2052520626000685","url":null,"abstract":"<p><p>The newest three members of the Editorial Board of Acta Crystallographica Section B are introduced.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12869519/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146083878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spatial distribution of 6s² lone electron pair in Pb₄Na(PO₄)₃ and stereochemical activity of the 6s² electron cloud in lead-bearing apatites.","authors":"Kotomi Hirano, Hiroki Okudera","doi":"10.1107/S2052520625010844","DOIUrl":"10.1107/S2052520625010844","url":null,"abstract":"<p><p>Single crystals of lacunary apatite structure-type compound Pb₄Na(PO₄)₃ were prepared with a flux/solid-state-reaction technique and consecutive melt-growth to examine spatial distribution and stereochemical activity of the 6s² lone electron pair of Pb²⁺ using X-ray diffraction. The target compound crystallized in space group P6₃/m with unit-cell edge lengths a = 9.7345 (12) Å and c = 7.2130 (18) Å without any indication of configurational ordering of Pb²⁺ and Na⁺ at the crystallographic A1 site. The anion channel running through the structure was confirmed as vacant. Residual density attributable to the deformed 6s² electron cloud was found 0.6 Å apart from the A2-site position on the A2 triangle normal to c. The lack of a channel-site anion induced shrinkage of the unit cell and the O3 trigonal antiprism in the xy plane, and an increase in the twist angle of the A1O₆ trigonal metaprism compensated for the shrinkage of the latter to keep the volume of the A1O₉ coordination polyhedron constant. Systematic comparison of the size of the A2 triangle in Pb₄Na(PO₄)₃ and other apatite-type compounds indicates no contribution from the 6s² electron orbital on the size of the A2 triangle and limited space-filling ability of the orbital. A2 cations are attached on the periphery of a large void formed by the in-plane distortion of the hexagonal close packed arrangement of (BO₄)^3- complex anions. In other words, a face-sharing array of A2 octahedra was inserted `as a tube' through the framework. The sizes of A1O₉ and BO₄ polyhedra and their framework define the maximum size of the A2 triangle, while the triangle can easily be shrunk by attraction from an anion, such as F^-, in the channel.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12869520/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145958499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Three polytypes of lapachol, a natural pigment with promising pharmacological properties.","authors":"Natasha Di Benedetto, Mario A Macías, Noelia Méndez, Miguel Martínez Cabrera, Leopoldo Suescun","doi":"10.1107/S2052520625010376","DOIUrl":"10.1107/S2052520625010376","url":null,"abstract":"<p><p>The crystal structures of two polymorphs of lapachol [2-hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione, C₁₅H₁₄O₃] - a natural pigment relevant in traditional medicine and of considerable scientific interest due to its broad spectrum of biological and pharmacological activities - one with triclinic (P1)and the other with monoclinic (P2₁/c) space-group symmetries have been redetermined and are compared with a newly identified form, also monoclinic. The three crystal structures are polytypes since they share dimeric layers of hydrogen-bonded lapachol molecules, which connect through π-stacking within a layer. Adjacent layers in the three compounds are held together by weak van der Waals forces between allylic side chains. However, they adopt distinct stacking modes: successive layers are translated along the c axis in the triclinic form, translated and rotated 90° along the b axis in the first monoclinic form and translated and rotated 90° along the a axis in the new monoclinic form. These variations in interlayer arrangement, arising from different relative orientations of interacting allylic moieties, result in subtle differences in the density of the three forms.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":""},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145792975","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}