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Symmetry
Special Issues
Chemical Models and Symmetry/Asymmetry Applications
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Chemical Models and Symmetry/Asymmetry Applications

A special issue of Symmetry (ISSN 2073-8994). This special issue belongs to the section "Chemistry: Symmetry/Asymmetry".

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 1027

Special Issue Editors

Dr. A. M. Banaru

E-Mail Website
Guest Editor
Department of Physical Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia
Interests: computational chemistry; stability; crystal; chemometrics; topology; hydrogen bonding; calculations; analysis; intermolecular interactions; X-ray diffraction
Dr. Sergey N. Volkov

E-Mail Website
Guest Editor
Grebenshchikov Institute of Silicate Chemistry, The Russian Academy of Sciences, 199155 Saint Petersburg, Russia
Interests: X-ray diffraction; XRD analysis; advanced materials
Dr. Wolfgang Hornfeck

E-Mail Website
Guest Editor
Institute of Physics, Czech Academy of Sciences, 18200 Prague, Czech Republic
Interests: powder X-ray diffraction; inorganic synthesis; single crystal X-ray diffraction; electron microscopy; intermetallics; crystallography; crystal structure; X-ray diffraction; crystallization; crystal growth

Special Issue Information

Dear Colleagues,

The search for regularities in the structure of chemical substrates and the direction of a chemical reaction is closely related to the concept of symmetry/asymmetry of the potential energy of interaction between the structural units of a substance. On a smaller scale, the characteristics of a structural unit are a consequence of the symmetry of the wave functions of the particles included in it. Not only group theory, but also elements of graph theory, probability theory, fuzzy set theory, matroid theory, discrete geometry, topology, and many other branches of modern mathematics are widely used to interpret the symmetry/asymmetry of chemical objects.

The purpose of this Special Issue is to collect materials that explore the applications of any branches of mathematics, including those listed above, to chemical modeling, with the aim of revealing new information about the symmetry/asymmetry of the structures of living and non-living matter, which will undoubtedly help theoretical chemists overcome barriers in understanding the results obtained by mathematicians and vice versa. We would like to invite both original and review articles to be submitted to this Special Issue in accordance with the above principles.

Dr. A. M. Banaru
Dr. Sergey N. Volkov
Dr. Wolfgang Hornfeck
Guest Editors

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. Symmetry 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 2400 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

  • molecular structure
  • molecular descriptor
  • symmetry group
  • complexity
  • reactivity
  • structure–activity relationship
  • transition state
  • interaction energy
  • aggregation

Published Papers (1 paper)

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Research

17 pages, 3777 KiB  
Article
Galeite, Na15(SO4)5ClF4, and Schairerite, Na21(SO4)7ClF6: Phase Transitions, Thermal Expansion and Thermal Stability
by Margarita S. Avdontceva, Andrey A. Zolotarev, Andrey P. Shablinskii, Vladimir N. Bocharov, Anatoly V. Kasatkin and Sergey V. Krivovichev
Symmetry 2023, 15(10), 1871; https://doi.org/10.3390/sym15101871 - 5 Oct 2023
Cited by 1 | Viewed by 822
Abstract
In this study, galeite, Na15(SO4)5ClF4 and schairerite, Na21(SO4)7ClF6 were investigated via in situ single-crystal X-ray diffraction in the temperature range of 300–750 K. Galeite and schairerite are trigonal, P [...] Read more.
In this study, galeite, Na15(SO4)5ClF4 and schairerite, Na21(SO4)7ClF6 were investigated via in situ single-crystal X-ray diffraction in the temperature range of 300–750 K. Galeite and schairerite are trigonal, P31m, a = 12.1903(2), c = 13.9454(2) Å, V = 1794.69(6) Å3, and Z = 3 (R1 = 0.0273, 300 K) for galeite and a = 12.1859(3), c = 19.3080(6) Å, V = 2483.04(14) Å3, and Z = 3 (R1 = 0.0334, 300 K) for schairerite. The crystal structures of galeite and schairerite are based upon frameworks consisting of alternating face- and corner-sharing fluorine- and chlorine-centered octahedra. Galeite and schairerite can be attributed to 5H (galeite) and 7H (schairerite) antiperovskite polytypes, respectively. It was observed that schairerite undergoes at least one reversible phase transition before it starts to lose its crystallinity at 750 K. This phase transition occurs in the temperature range of 550–600 K. The high-temperature modification of schairerite is trigonal, with the centrosymmetric space group P-3m1 and the unit-cell parameters a = 7.0714(2), c = 19.5972(7) Å, V = 848.66(6) Å3, and Z = 1. Galeite is stable up to 600 K. The crystal structures of minerals expand anisotropically, and, in both cases, the strongest thermal expansion was parallel to the modules of face-sharing anion-centered octahedra. The structural complexity analysis showed that galeite is complex (695.175 bits/cell) and that the LT-modification of schairerite is very complex (1064.990 bits/cell), whereas its HT-modification is intermediate in complexity (256.755 bits/cell). The complexities of LT- and HT-polymorphs of schairerite are consistent with the general observations regarding structures with positional disorder: complexity decreases with increasing temperature, and simpler polymorphs have lower physical density. Full article
(This article belongs to the Special Issue Chemical Models and Symmetry/Asymmetry Applications)
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