Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

Showing 1 - 10 of 10 Journals sorted by number of followers
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Journal Prestige (SJR): 1.654
Citation Impact (citeScore): 5
Number of Followers: 6  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2052-5206 - ISSN (Online) 1600-5740
Published by IUCr Homepage  [10 journals]
  • New ion radii for oxides and oxysalts, fluorides, chlorides and nitrides

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      Authors: Hawthorne; F.C., Gagné, O.C.
      Abstract: Ion radii are derived here from the characteristic (grand mean) bond lengths for (i) 135 ions bonded to oxygen in 459 configurations (on the basis of coordination number) using 177 143 bond lengths extracted from 30 805 ordered coordination polyhedra from 9210 crystal structures; and (ii) 76 ions bonded to nitrogen in 137 configurations using 4048 bond lengths extracted from 875 ordered coordination polyhedra from 434 crystal structures. There are two broad categories of use for ion radii: (1) those methods which use the relative sizes of cation and anion radii to predict local atomic arrangements; (2) those methods which compare the radii of different cations (or the radii of different anions) to predict local atomic arrangements. There is much uncertainty with regard to the relative sizes of cations and anions, giving rise to the common failure of type (1) methods, e.g. Pauling's first rule which purports to relate the coordination adopted by cations to the radius ratio of the constituent cation and anion. Conversely, type (2) methods, which involve comparing the sizes of different cations with each other (or different anions with each other), can give very accurate predictions of site occupancies, physical properties etc. Methods belonging to type (2) can equally well use the characteristic bond lengths themselves (from which the radii are derived) in place of radii to develop correlations and predict crystal properties. Extensive quantum-mechanical calculations of electron density in crystals in the literature indicate that the radii of both cations and anions are quite variable with local arrangement, suggesting significant problems with any use of ion radii. However, the dichotomy between the experimentally derived ion radii and the quantum-mechanical calculations of electron density in crystals is removed by the recognition that ion radii are proxy variables for characteristic bond lengths in type (2) relations.
      Keywords: electron density; radius ratio; experimental ion radii; theoretical ion radii
      Citation: urn:issn:2052-5206
      PubDate: 2024-07-15
      DOI: 10.1107/S2052520624005080
      Issue No: Vol. 80, No. 4 (2024)
       
  • A comparative study of the effect of high-pressure and low temperature on
           the crystal structure of lithium xanthinate hydrate

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      Authors: Gaydamaka; A., Bogdanov, N., Zakharov, B., Goryainov, S., Boldyreva, E.
      Abstract: The crystal structure of lithium xanthinate hydrate was studied by single crystal X-ray diffraction and Raman spectroscopy on cooling to 100 K and under compression to 5.3 GPa. A phase transition at ∼4 GPa is observed. No phase transitions occur on cooling. Anisotropy of lattice strain and changes in intermolecular interactions are compared.
      Keywords: high pressure; low temperature; single crystal X-ray diffraction; xanthine; phase transition; nucleotide; intermolecular interactions; structural strain
      Citation: urn:issn:2052-5206
      PubDate: 2024-07-04
      DOI: 10.1107/S2052520624005201
      Issue No: Vol. 80, No. 4 (2024)
       
  • Ring formation of transition metal trichalcogenide TaSe3 using vapor
           liquid process

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      Authors: Tsubota; M., Watanabe, M.
      Abstract: The synthesis of TaSe3 ring-shaped crystals displaying the coffee ring effect is investigated. By recrystallizing TaSe3 microcrystals dissolved in droplets of condensed Se gas, ring-shaped crystals were successfully grown. This novel method for ring formation effectively addressed the issue of connecting the edges of the crystal. Consequently, the synthesis method has the capability to grow MX3 ring-shaped crystals in any location where droplets can condense, can now be grown in specific locations, thus creating opportunities for advancements in electronic component development.
      Keywords: ring-shaped crystal; TaSe3; coffee ring effect; recrystallization; crystal growth
      Citation: urn:issn:2052-5206
      PubDate: 2024-07-03
      DOI: 10.1107/S2052520624004013
      Issue No: Vol. 80, No. 4 (2024)
       
  • Supramolecular architectures in multicomponent crystals of imidazole-based
           drugs and trithiocyanuric acid

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      Authors: Ben; A., Hoelm, M., Chęcińska, L.
      Abstract: The structures of three multicomponent crystals formed with imidazole-based drugs, namely metronidazole, ketoconazole and miconazole, in conjunction with trithiocyanuric acid are characterized. Each of the obtained adducts represents a different category of crystalline molecular forms: a cocrystal, a salt and a cocrystal of salt. The structural analysis revealed that in all cases, the N—H...N hydrogen bond is responsible for the formation of acid–base pairs, regardless of whether proton transfer occurs or not, and these molecular pairs are combined to form unique supramolecular motifs by centrosymmetric N—H...S interactions between acid molecules. The complex intermolecular forces acting in characteristic patterns are discussed from the geometric and energetic perspectives, involving Hirshfeld surface analysis, pairwise energy estimation, and natural bond orbital calculations.
      Keywords: crystal structure; synthon; supramolecular architecture; metronidazole; miconazole; ketoconazole; trithiocyanuric acid; salt; cocrystal; cocrystal of salt
      Citation: urn:issn:2052-5206
      PubDate: 2024-07-01
      DOI: 10.1107/S2052520624005055
      Issue No: Vol. 80, No. 4 (2024)
       
  • Magnetic structures in R5Pt2In4 (R = Tb–Tm) investigated by neutron
           powder diffraction

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      Authors: Deptuch; A., Baran, S., Keller, L., Hayyu, A.R., Szytuła, A.
      Abstract: Results of the neutron powder diffraction measurements carried out for R5Pt2In4 (R = Tb–Tm) are reported. The compounds crystallize in an orthorhombic crystal structure of the Lu5Ni2In4-type with the rare earth atoms occupying three different sublattices. At low temperatures the rare earth magnetic moments order below the critical temperature equal to 105, 93, 28, 12 and 3.8 K for R = Tb, Dy, Ho, Er and Tm, respectively. With decreasing temperature the rare earth magnetic moments at the 2a and 4g2 sites order first, while the moments at the 4g1 site order at lower temperatures. Ferrimagnetic order along the c axis, described by the propagation vector k1 = [0, 0, 0], develops in Tb5Pt2In4 below the Curie temperature (TC = 108 K). At lower temperatures, an antiferromagnetic component in the ab plane appears. The component is incommensurate with the crystal structure (k2 = [0, 0.66, ½]), but it turns into a commensurate one (k3 = [0, 0, ½]) with decreasing temperature. Antiferromagnetic order along the c axis, described by k4 = [½, 0, 0], is found in Dy5Pt2In4 below the Néel temperature (TN = 93 K). The k4-related component disappears below 80 K and the magnetic structure transforms into a ferro/ferrimagnetic one described by k1 = [0, 0, 0]. Further decrease in temperature leads to the appearance of an incommensurate antiferromagnetic component along the ab plane below 10 K (k2 = [0, 0.45, ½]), which finally turns into a commensurate one (k5 = [0, ½, ½]). In Ho5Pt2In4, a sine-modulated magnetic structure with moments parallel to the c axis (k6 = [⅓,0,0]) is observed below 28 K. With a decrease in temperature, new components, related to k1 = [0, 0, 0] (bc plane) and k4 = [½, 0, 0] (c axis), appear. The coexistence of two orderings – in the ab plane (k1 = [0, 0, 0]) and a modulated one with moments along the b axis (k7 = [kx, 0, 0]) – is found in Er5Pt2In4 below 12 K. Decreasing temperature leads to the order–order transformation of the k1-related component to another one with magnetic moments still constrained to the ab plane and preserved value of the propagation vector (i.e. k1 = [0, 0, 0]). Tm5Pt2In4 orders antiferromagnetically below TN = 4.1 K. Thulium magnetic moments lie in the ab plane, while the magnetic structure is described by k5 = [0, ½ , ½]. The direction of magnetic moments depends on the rare earth element involved and indicates an influence of single ion anisotropy resulting from interaction with the crystalline electric field.
      Keywords: magnetic structure; neutron diffraction; symmetry analysis; order–order magnetic phase transition
      Citation: urn:issn:2052-5206
      PubDate: 2024-06-28
      DOI: 10.1107/S2052520624004451
      Issue No: Vol. 80, No. 4 (2024)
       
  • Multiscale structure of LaAlO3 from single-crystal X-ray diffraction

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      Authors: Nishioka; T., Hayashi, M., Kasai, H., Nishibori, E.
      Abstract: 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.
      Keywords: multiscale structure; perovskite oxides; single-crystal X-ray diffraction; twin
      Citation: urn:issn:2052-5206
      PubDate: 2024-06-18
      DOI: 10.1107/S2052520624004104
      Issue No: Vol. 80, No. 4 (2024)
       
  • Current developments and trends in quantum crystallography

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      Authors: Krawczuk; A., Genoni, A.
      Abstract: Quantum crystallography is an emerging research field of science that has its origin in the early days of quantum physics and modern crystallography when it was almost immediately envisaged that X-ray radiation could be somehow exploited to determine the electron distribution of atoms and molecules. Today it can be seen as a composite research area at the intersection of crystallography, quantum chemistry, solid-state physics, applied mathematics and computer science, with the goal of investigating quantum problems, phenomena and features of the crystalline state. In this article, the state-of-the-art of quantum crystallography will be described by presenting developments and applications of novel techniques that have been introduced in the last 15 years. The focus will be on advances in the framework of multipole model strategies, wavefunction-/density matrix-based approaches and quantum chemical topological techniques. Finally, possible future improvements and expansions in the field will be discussed, also considering new emerging experimental and computational technologies.
      Keywords: quantum crystallography; multipole model methods; wavefunction-based approaches; quantum chemical topology; charge density-property relationships
      Citation: urn:issn:2052-5206
      PubDate: 2024-06-18
      DOI: 10.1107/S2052520624003421
      Issue No: Vol. 80, No. 4 (2024)
       
 
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Publisher: IUCr   (Total: 10 journals)   [Sort alphabetically]

Showing 1 - 10 of 10 Journals sorted by number of followers
Acta Crystallographica Section A: Foundations and Advances     Hybrid Journal   (Followers: 8, SJR: 5.99, CiteScore: 13)
Acta Crystallographica Section C: Structural Chemistry     Hybrid Journal   (Followers: 8, SJR: 0.834, CiteScore: 3)
Acta Crystallographica Section F: Structural Biology Communications     Hybrid Journal   (Followers: 8, SJR: 0.592, CiteScore: 1)
J. of Applied Crystallography     Hybrid Journal   (Followers: 7, SJR: 1.635, CiteScore: 3)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6, SJR: 1.654, CiteScore: 5)
Acta Crystallographica Section D : Biological Crystallography     Hybrid Journal   (Followers: 5)
Acta Crystallographica Section E : Crystallographic Communications     Open Access   (Followers: 3, SJR: 0.153, CiteScore: 0)
J. of Synchrotron Radiation     Open Access   (Followers: 3, SJR: 1.65, CiteScore: 3)
IUCrData     Open Access   (Followers: 1)
IUCrJ     Open Access   (SJR: 3.212, CiteScore: 5)
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School of Mathematical and Computer Sciences
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Email: journaltocs@hw.ac.uk
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