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

{"title":"Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD).","authors":"Maxim Avdeev","doi":"10.1107/S2052520624008229","DOIUrl":"10.1107/S2052520624008229","url":null,"abstract":"<p><p>An exhaustive search for missing symmetry was performed for 223 076 entries in the ICSD (2023-2 release). Approximately 0.65% of them can be described with higher symmetry than reported. Out of the identified noncentrosymmetric entries, ∼74% can be described by centrosymmetric space groups; this has implications for compatible physical properties. It is proposed that the information on the correct space group is included in the ICSD.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"451-455"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457106/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142339162","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":"Synthesis and characterization of an organic-inorganic hybrid crystal: 2[Co(en)₃](V₄O₁₃)·4H₂O.","authors":"Emilie Skytte Vosegaard, Mohammad Aref Hasen Mamakhel, Vijay Singh Parmar, Andreas Dueholm Bertelsen, Bo Brummerstedt Iversen","doi":"10.1107/S2052520624007509","DOIUrl":"10.1107/S2052520624007509","url":null,"abstract":"<p><p>Organic-inorganic hybrid crystals have diverse functionalities, for example in energy storage and luminescence, due to their versatile structures. The synthesis and structural characterization of a new cobalt-vanadium-containing compound, 2[Co(en)₃]³⁺(V₄O₁₃)^6-·4H₂O (1) is presented. The crystal structure of 1, consisting of [Co(en)₃]³⁺ complexes and chains of corner-sharing (VO₄) tetrahedra, was solved by single-crystal X-ray diffraction in the centrosymmetric space group P1. Phase purity of the bulk material was confirmed by infrared spectroscopy, scanning electron microscopy, elemental analysis and powder X-ray diffraction. The volume expansion of 1 was found to be close to 1% in the reported temperature range from 100 to 300 K, with a volume thermal expansion coefficient of 56 (2) × 10^-6 K^-1. The electronic band gap of 1 is 2.30 (1) eV, and magnetic susceptibility measurements showed that the compound exhibits a weak paramagnetic response down to 1.8 K, probably due to minor Co^II impurities (<1%) on the Co^III site.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"488-494"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457104/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142131594","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":"A recapitulation of magnetic space groups and their UNI symbols.","authors":"B J Campbell, H T Stokes, J M Perez-Mato, J Rodriguez-Carvajal","doi":"10.1107/S2052520624008084","DOIUrl":"10.1107/S2052520624008084","url":null,"abstract":"<p><p>The mathematical structure, description and classification of magnetic space groups is briefly reviewed, with special emphasis on the recently proposed notation, the so-called UNI symbols [Campbell et al. (2022). Acta Cryst. A78, 99-106]. As illustrative examples, very simple magnetic space groups from each of the four possible types are described in detail.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"401-408"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142339155","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":"Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG.","authors":"Robert B Von Dreele, Luis Elcoro","doi":"10.1107/S2052520624008436","DOIUrl":"10.1107/S2052520624008436","url":null,"abstract":"<p><p>The embedded call to a special version of the web-based Bilbao Crystallographic Server tool k-SUBGROUPSMAG from within GSAS-II to form a list of all possible commensurate magnetic subgroups of a parent magnetic grey group is described. It facilitates the selection and refinement of the best commensurate magnetic structure model by having all the analysis tools including Rietveld refinement in one place as part of GSAS-II. It also provides the chosen magnetic space group as one of the 1421 possible standard Belov-Neronova-Smirnova forms or equivalent non-standard versions.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"424-429"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457102/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142339158","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":"The magnetic structure and spin-reorientation of ErGa.","authors":"J M Cadogan, D H Ryan, R A Susilo, S Muñoz Pérez, R Cobas, N R Lee-Hone, B R Hansen, M Avdeev","doi":"10.1107/S205252062400862X","DOIUrl":"https://doi.org/10.1107/S205252062400862X","url":null,"abstract":"<p><p>The magnetic structure of the intermetallic compound ErGa has been determined using high-resolution neutron powder diffraction. This compound crystallizes in the orthorhombic (Cmcm, No. 63) CrB-type structure and orders ferromagnetically at 32 (2) K, with the Er moments initially aligned along the b axis. Upon cooling below 16 K, the Er magnetic moments cant away from the b axis towards the c axis. At 3 K, the Er moment is 8.7 (3) μ_B and the Er magnetic moments point in the direction 31 (3)° away from the crystallographic b axis, within the bc plane. ¹⁶⁶Er Mössbauer spectroscopy work supports this structure and shows clear signals of the spin-reorientation in both the magnetic and electric quadrupole hyperfine interactions.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"80 Pt 5","pages":"443-450"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142455737","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":"A short note on the use of irreducible representations for tilted octahedra in perovskites.","authors":"A M Glazer","doi":"10.1107/S2052520624006668","DOIUrl":"10.1107/S2052520624006668","url":null,"abstract":"<p><p>It is pointed out that many authors are unaware that the particular choice of unit-cell origin determines the irreducible representations to which octahedral tilts in perovskites belong. Furthermore, a recommendation is made that the preferred option is with the origin at the B-cation site rather than that of the A site.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"362-363"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457109/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142103254","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":"K_0.72Na_1.71Ca_5.79Si₆O₁₉ - the first oligosilicate based on [Si₆O₁₉]-hexamers and its stability compared to cyclosilicates.","authors":"Volker Kahlenberg, Hannes Krüger, Sonja Garber, Biljana Krüger, Eugen Libowitzky, Stefanie Kröll, Thomas S Hofer, Josef M Gallmetzer, Felix R S Purtscher","doi":"10.1107/S2052520624007352","DOIUrl":"10.1107/S2052520624007352","url":null,"abstract":"<p><p>Synthesis experiments were conducted in the quaternary system K₂O-Na₂O-CaO-SiO₂, resulting in the formation of a previously unknown compound with the composition K_0.72Na_1.71Ca_5.79Si₆O₁₉. Single crystals of sufficient size and quality were recovered from a starting mixture with a K₂O:Na₂O:CaO:SiO₂ molar ratio of 1.5:0.5:2:3. The mixture was confined in a closed platinum tube and slowly cooled from 1150°C at a rate of 0.1°C min^-1 to 700°C before being finally quenched in air. The structure has tetragonal symmetry and belongs to space group P4₁22 (No. 91), with a = 7.3659 (2), c = 32.2318 (18) Å, V = 1748.78 (12) ų, and Z = 4. The silicate anion consists of highly puckered, unbranched six-membered oligomers with the composition [Si₆O₁₉] and point group symmetry 2 (C₂). Although several thousands of natural and synthetic oxosilicates have been structurally characterized, this compound is the first representative of a catena-hexasilicate anion, to the best of our knowledge. Structural investigations were completed using Raman spectroscopy. The spectroscopic data was interpreted and the bands were assigned to certain vibrational species with the support of density functional theory at the HSEsol level of theory. To determine the stability properties of the novel oligosilicate compared to those of the chemically and structurally similar cyclosilicate combeite, we calculated the electronegativity of the respective structures using the electronegativity equalization method. The results showed that the molecular electronegativity of the cyclosilicate was significantly higher than that of the oligostructure due to the different connectivities of the oxygen atoms within the molecular units.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"474-487"},"PeriodicalIF":1.3,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11457099/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142103256","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":"Following the guidelines for communicating commensurate magnetic structures: real case examples.","authors":"F Damay","doi":"10.1107/S2052520624005407","DOIUrl":"10.1107/S2052520624005407","url":null,"abstract":"<p><p>A few real case examples are presented on how to report magnetic structures, with precise step-by-step explanations, following the guidelines of the IUCr Commission on Magnetic Structures [Perez-Mato et al. (2024). Acta Cryst. B80, 219-234]. Four examples have been chosen, illustrating different types of single-k magnetic orders, from the basic case to more complex ones, including odd-harmonics, and one multi-k order. In addition to acquainting researchers with the process of communicating commensurate magnetic structures, these examples also aim to clarify important concepts, which are used throughout the guidelines, such as the transformation to a standard setting of a magnetic space group.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"80 Pt 4","pages":"235-248"},"PeriodicalIF":1.3,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11301900/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970355","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":"Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","authors":"Edward Loukopoulos, Constantina Papatriantafyllopoulou, Eleni Moushi, Alexandros A Kitos, Anastasios J Tasiopoulos, Spyros P Perlepes, Vassilios Nastopoulos","doi":"10.1107/S2052520624005948","DOIUrl":"10.1107/S2052520624005948","url":null,"abstract":"<p><p>In the course of an investigation of the supramolecular behaviour of copper(II) complexes with the 5-phenylimidazole/perchlorate ligand system (`blend') remarkable solvatomorphism has been observed. By employing a variety of crystallization solvents (polar protic, polar/non-polar aprotic), a series of 12 crystalline solvatomorphs with the general formula [Cu(ClO₄)₂(LH)₄]·x(solvent) have been obtained [LH = 5-phenylimidazole, x(solvent) = 3.3(H₂O) (1), 2(methanol) (2), 2(ethanol) (3), 2(1-propanol) (4), 2(2-propanol) (5), 2(2-butanol) (6), 2(dimethylformamide) (7), 2(acetone) (8), 2(tetrahydrofurane) (9), 2(1,4-dioxane) (10), 2(ethyl acetate) (11) and 1(diethyl ether) (12)]. The structures have been solved using single-crystal X-ray diffraction and the complexes were characterized by thermal analysis and infrared spectroscopy. The solvatomorphs are isostructural (triclinic, P1), with the exception of compound 9 (monoclinic, P2₁/n). The supramolecular structures and the role of the various solvents is discussed. All potential hydrogen-bond functionalities, both of the [Cu(ClO₄)₂(LH)₄] units and of the solvents, are utilized in the course of the crystallization process. The supramolecular assembly in all structures is directed by strong recurring N_imidazole-H...O_perchlorate motifs leading to robust scaffolds composed of the [Cu(ClO₄)₂(LH)₄] host complexes. The solvents are located in channels and, with the exception of the disordered waters in 1 and the diethyl ether in 12, participate in hydrogen-bonding formation with the [Cu(ClO₄)₂(LH)₄] complexes, serving as both hydrogen-bond acceptors and donors (for the polar protic solvents in 2-6), or solely as hydrogen-bond acceptors (for the polar/non-polar aprotic solvents in 7-11), linking the complexes and contributing to the stability of the crystalline compounds.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":"80 Pt 4","pages":"347-359"},"PeriodicalIF":1.3,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11301897/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970356","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":"Multiscale structure of LaAlO₃ from single-crystal X-ray diffraction.","authors":"Takashi Nishioka, Mibuki Hayashi, Hidetaka Kasai, Eiji Nishibori","doi":"10.1107/S2052520624004104","DOIUrl":"10.1107/S2052520624004104","url":null,"abstract":"<p><p>A domain-resolved synchrotron single-crystal X-ray diffraction study of a LaAlO₃ pseudo-merohedral twin crystal was successfully carried out in combination with powder diffraction data from the same sample. Multiscale structure information ranging from micro- to nano- to atomic scale was determined from one single crystal. There is almost no change of domain ratios at temperatures of less than 400 K indicating no movement of the domain wall. The changes in domain ratio indicating domain-wall movement were observed in the temperature range of 450 to 700 K, which is consistent with the result of the previous mechanical measurement. It is also found that the ratio of four twin components becomes equal (25%), just below phase transition temperature. These findings are important for domain engineering and theoretical studies related to LaAlO₃. The temperature dependence of domain ratio was preserved in the heating and cooling cycle except for the first heating process to 840 K. Therefore, the domain structure after heating to 840 K is intrinsic to the crystal. Accurate structure parameters were determined through unit-cell parameter calibration and domain-resolved structure analysis. The method for calibration of unit-cell parameters from twin crystal data was derived and used to solve the inconsistent unit-cell parameters between single crystal and powder data in the present and previous studies.</p>","PeriodicalId":7320,"journal":{"name":"Acta crystallographica Section B, Structural science, crystal engineering and materials","volume":" ","pages":"275-280"},"PeriodicalIF":1.3,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141465515","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}