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Crystals
Special Issues
Structural Analysis of Crystalline Materials from Powders
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Structural Analysis of Crystalline Materials from Powders

A special issue of Crystals (ISSN 2073-4352).

Deadline for manuscript submissions: closed (15 August 2017)

Special Issue Editor

Dr. Silvina Pagola

E-Mail Website
Guest Editor
Department of Applied Science and Applied Research Center, College of William and Mary, 540 Landrum Dr, Williamsburg, VA 23185, USA
Interests: direct-space methods; powder diffraction software; solid state reactivity; mechanochemistry

Special Issue Information

Dear Colleagues,

Only around fifteen years ago, crystal structure determination from powders was only practiced in a few laboratories and it was deemed non-feasible by many others. Today, direct-space methods for crystal structure determination have radically changed the scope of the powder diffraction method, affording the structural analysis of small organic and inorganic solids. Their soundness is beyond doubt, nevertheless, the number of structures solved from powders is still far below that solved from single crystals, the procedure is not automated and it can be time consuming. While the sophistication of the algorithms is enhancing and software is broadly available, the applications in the crystal structure elucidation of modern types of materials are also striking.

The Special Issue on “Structural Analysis of Crystalline Materials from Powders” is intended to provide a unique international forum aimed at covering a broad description of results involving direct-space algorithms and software, as well as their application to elucidate new complex structures from powders and solid-state reactivity aspects. Scientists working in a wide range of disciplines are invited to contribute.

The topics summarized under the keywords broadly cover examples of the greater number of sub-topics in mind. The volume is especially open for any innovative contributions involving aspects of the topics and/or sub-topics.

Dr. Silvina Pagola
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Crystal structure determination from powders
  • Direct-space methods
  • Powder diffraction software
  • Solid state reactivity

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Published Papers (4 papers)

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Research

4717 KiB  
Article
FOX, Current State and Possibilities
by Radovan Černý, Vincent Favre-Nicolin, Jan Rohlíček and Michal Hušák
Crystals 2017, 7(10), 322; https://doi.org/10.3390/cryst7100322 - 24 Oct 2017
Cited by 9 | Viewed by 11092
Abstract
FOX (Free Objects for Xtallography) is a computer program for solving crystal structures of all types of compounds using the powder data (but also the single crystal data) measured using X-ray, neutron and electron diffraction. It works in direct space using the reversed [...] Read more.
FOX (Free Objects for Xtallography) is a computer program for solving crystal structures of all types of compounds using the powder data (but also the single crystal data) measured using X-ray, neutron and electron diffraction. It works in direct space using the reversed Monte Carlo algorithm of global optimization. Since its release fifteen years ago, it has developed into a powerful tool, simplifying the powder pattern analysis starting from the background determination, indexing and space group selection over the structure modelling using various pre-programmed structural fragments up to the validation of the proposed structural model. Full article
(This article belongs to the Special Issue Structural Analysis of Crystalline Materials from Powders)
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4313 KiB  
Article
Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping
by Robert Von Dreele
Crystals 2017, 7(9), 264; https://doi.org/10.3390/cryst7090264 - 29 Aug 2017
Cited by 5 | Viewed by 5905
Abstract
Crystallographic studies frequently involve the determination of a previously unknown crystal structure; General Structure Analysis System (GSAS)-II provides two methods for this purpose. The Monte Carlo/simulated annealing method is fundamentally stochastic in nature; random trials are tested for suitability by comparing calculated structure [...] Read more.
Crystallographic studies frequently involve the determination of a previously unknown crystal structure; General Structure Analysis System (GSAS)-II provides two methods for this purpose. The Monte Carlo/simulated annealing method is fundamentally stochastic in nature; random trials are tested for suitability by comparing calculated structure factors with a suite of observed ones. In contrast, the charge flipping method may begin with a suite of random structure factor phases, but the subsequent mathematical steps are entirely deterministic even though they appear to display chaotic behavior. This paper will briefly describe these methods as implemented in GSAS-II, illustrating their use with examples. Full article
(This article belongs to the Special Issue Structural Analysis of Crystalline Materials from Powders)
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4677 KiB  
Article
Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory
by James A. Kaduk, Amy M. Gindhart and Thomas N. Blanton
Crystals 2017, 7(7), 218; https://doi.org/10.3390/cryst7070218 - 13 Jul 2017
Viewed by 4450
Abstract
The crystal structure of 17α-dihydroequilin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. 17α-dihydroequilin crystallizes in space group P212121 (#19) with a = 6.76849(1) Å, b = 8.96849(1) Å, [...] Read more.
The crystal structure of 17α-dihydroequilin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. 17α-dihydroequilin crystallizes in space group P212121 (#19) with a = 6.76849(1) Å, b = 8.96849(1) Å, c = 23.39031(5) Å, V = 1419.915(3) Å3, and Z = 4. Both hydroxyl groups form hydrogen bonds to each other, resulting in zig-zag chains along the b-axis. The powder diffraction pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ as the entry 00-066-1608. Full article
(This article belongs to the Special Issue Structural Analysis of Crystalline Materials from Powders)
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1293 KiB  
Article
Potassium Disorder in the Defect Pyrochlore KSbTeO6: A Neutron Diffraction Study
by José Antonio Alonso, Sergio Mayer, Horacio Falcón, Xabier Turrillas and María Teresa Fernández-Díaz
Crystals 2017, 7(1), 24; https://doi.org/10.3390/cryst7010024 - 13 Jan 2017
Cited by 7 | Viewed by 5275
Abstract
KSbTeO6 defect pyrochlore has been prepared from K2C2O4, Sb2O3, and 15% excess TeO2 by solid-state reaction at 850 °C. Direct methods implemented in the software EXPO2013 allowed establishing the basic structural [...] Read more.
KSbTeO6 defect pyrochlore has been prepared from K2C2O4, Sb2O3, and 15% excess TeO2 by solid-state reaction at 850 °C. Direct methods implemented in the software EXPO2013 allowed establishing the basic structural framework. This was followed by a combined Rietveld refinement from X-ray powder diffraction (XRD) and neutron powder diffraction (NPD) data, which unveiled additional structural features. KSbTeO6 is cubic, a = 10.1226(7) Å, space group F d 3 ¯ m , Z = 8 and it is made of a mainly covalent framework of corner-sharing (Sb,Te)O6 octahedra, with weakly bonded K+ ions located within large cages. The large K-O distances, 3.05(3)–3.07(3) Å, and quite large anisotropic atomic displacement parameters account for the easiness of K+ exchange for other cations of technological importance. Full article
(This article belongs to the Special Issue Structural Analysis of Crystalline Materials from Powders)
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