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Symmetry
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Symmetry in Inorganic Crystallography and Mineralogy
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Symmetry in Inorganic Crystallography and Mineralogy

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

Deadline for manuscript submissions: closed (31 October 2023) | Viewed by 11509

Special Issue Editor

Dr. Margarita S. Avdontceva

E-Mail Website
Guest Editor
Institute of Earth Sciences, Saint Petersburg State University, Saint Petersburg (ex Leningrad), Russia

Special Issue Information

Dear Colleagues,

I kindly invite you to participate in a Special Issue of Symmetry dedicated to symmetry in inorganic crystallography and mineralogy.

The concept of symmetry is one of the most fundamental and general ideas of physics and natural science. Crystallography is not an exception. Symmetry describes the regularity in crystal structure construction and their properties at both macroscopic and atomic levels. Symmetry is a base for the definition of space groups and their interconnections. Nowadays, the combination of modern X-ray diffraction studies such as single crystal and powder X-Ray diffraction analysis, thermal x-ray analysis, etc., allows us to determine the symmetry and space groups of crystals and to observe symmetry changes in the process of solid state transformations under increasing or decreasing temperature. The symmetry determination of crystal structures of minerals within different polymorph modifications could be important for understanding their genesis and its correlation with chemical composition and physical properties.

Dr. Margarita S. Avdontceva
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. 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

  • Crystal
  • Symmetry
  • Crystal chemistry
  • Crystal structure
  • Diffraction studies

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Published Papers (6 papers)

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Research

14 pages, 3577 KiB  
Article
The Crystal Chemistry of Voltaite-Group Minerals from Post-Volcanic and Anthropogenic Occurrences
by Elena S. Zhitova, Rezeda M. Sheveleva, Anastasia N. Kupchinenko, Andrey A. Zolotarev, Igor V. Pekov, Anton A. Nuzhdaev, Vesta O. Davydova, Natalia S. Vlasenko, Ekaterina Y. Plutakhina, Vasiliy O. Yapaskurt, Peter E. Schweigert and Tatiana F. Semenova
Symmetry 2023, 15(12), 2126; https://doi.org/10.3390/sym15122126 - 29 Nov 2023
Viewed by 1175
Abstract
Five samples of voltaite-group minerals from post-volcanic occurrences (geothermal fields and solfatara at pyroclastic flow) and from pseudofumaroles born by coal fires are characterized by single-crystal X-ray diffraction, scanning electron microscopy and electron microprobe analysis. The studied minerals include ammoniomagnesiovoltaite, ammoniovoltaite, voltaite and [...] Read more.
Five samples of voltaite-group minerals from post-volcanic occurrences (geothermal fields and solfatara at pyroclastic flow) and from pseudofumaroles born by coal fires are characterized by single-crystal X-ray diffraction, scanning electron microscopy and electron microprobe analysis. The studied minerals include ammoniomagnesiovoltaite, ammoniovoltaite, voltaite and magnesiovoltaite. The quadrilateral of chemical compositions is determined by monovalent cations such as (NH4)+ and K+ and divalent cations such as Fe2+ and Mg2+. Minor Al can occur in the Fe3+ site. Minor amounts of P, V can occur in the S site. Ammonium members are described from geothermal fields, expanding the mineral potential of this type of geological environment. All minerals are cubic, space group Fd-3c, a = 27.18–27.29 Å, V = 20079–20331 Å3, Z = 16. No clear evidence of symmetry lowering (suggested for synthetic voltaites) is observed despite the chemical variation in the studied samples. Ammonium species tend to have a larger a lattice parameter than potassium ones due to longer <A–O> distances (A = N or K). The systematically shorter <Me2+–ϕ>obs (Me2+ = Fe, Mg; ϕ = O, H2O) in comparison to <Me2+–ϕ>calc bond lengths can be explained as a consequence of mean bond length variation due to significant bond length distortion in Me2+ϕ6 octahedra Me2–O2—2.039–2.055 Å; Me2–O4—2.085–2.115 Å; and Me2–Ow5—2.046–2.061 Å, with bond length distortion estimated as from 0.008 to 0.014 for different samples. Full article
(This article belongs to the Special Issue Symmetry in Inorganic Crystallography and Mineralogy)
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14 pages, 4205 KiB  
Article
Novel “Anti-Zeolite” Ba3Sr3B4O12: Eu3+ Phosphors: Crystal Structure, Optical Properties, and Photoluminescence
by Rimma S. Bubnova, Andrey P. Shablinskii, Alexey V. Povolotskiy, Olga Yu. Shorets, Valery L. Ugolkov, Sergey N. Volkov, Valentina A. Yukhno and Stanislav K. Filatov
Symmetry 2023, 15(7), 1399; https://doi.org/10.3390/sym15071399 - 11 Jul 2023
Cited by 1 | Viewed by 1161
Abstract
Novel Ba3Sr3B4O12: Eu3+ phosphors were synthesized by crystallization from a melt. The crystal structures of Ba3(Sr3−1.5xEux)B4O12 (x = 0.03, 0.06, 0.15, 0.20, 0.25) [...] Read more.
Novel Ba3Sr3B4O12: Eu3+ phosphors were synthesized by crystallization from a melt. The crystal structures of Ba3(Sr3−1.5xEux)B4O12 (x = 0.03, 0.06, 0.15, 0.20, 0.25) solid solutions were refined from SCXRD data. The crystal structures of Ba3(Sr3−1.5xEux)B4O12 phosphors can be described in terms of the cationic sublattice and belong to the “anti-zeolite” family of borates. Its cationic framework is constructed of Ba and Sr atoms. The Eu3+ ions occupy the Sr(1) extraframework cationic site in the Ba3(Sr3−1.5xEux)B4O12 (x = 0.01–0.20) phosphors. The Ba3Sr2.625Eu0.25B4O12 borate crystallizes in a new structure type (I4/mcm, a = 13.132(3), c = 14.633(4) Å, V = 2523.5(11) Å3, Z = 8, R1 = 0.067). In the Ba3Sr2.625Eu0.25B4O12 crystal structure, the Eu3+ ions occupy Sr(1) and Ba/Sr(1) sites, which leads to changes in the crystal structure. The Wyckoff letter and occupancy of the O(5) site are changed; B–O anion groups contain two BO3 triangles (B(3) and B(4)), orientationally disordered over the four orientations, and two ordered BO3 triangles (B(1) and B(2)) in contrast to Ba3Sr3B4O12, in which these groups are disordered over the 4 and 8 orientations. The emission spectra of Ba3Sr3B4O12: Eu3+ show characteristic lines corresponding to the intraconfigurational 4f-4f transitions of Eu3+ ions. Ba3Sr2.7Eu0.20B4O12 demonstrates the strongest luminescent intensity among Ba3(Sr3−1.5xEux)B4O12 solid solutions. The increase in the Eu3+ content results in a gradual change in chromaticity from light red to orange-red/red. It can be concluded that Ba3Sr3B4O12: Eu3+ is a promising red phosphor. Full article
(This article belongs to the Special Issue Symmetry in Inorganic Crystallography and Mineralogy)
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15 pages, 5147 KiB  
Article
Crystal Structure of Hydrotalcite Group Mineral—Desautelsite, Mg6MnIII2(OH)16(CO3)·4H2O, and Relationship between Cation Size and In-Plane Unit Cell Parameter
by Elena S. Zhitova, Rezeda M. Sheveleva, Anatoly V. Kasatkin, Andrey A. Zolotarev, Vladimir N. Bocharov, Anastasia N. Kupchinenko and Dmitry I. Belakovsky
Symmetry 2023, 15(5), 1029; https://doi.org/10.3390/sym15051029 - 5 May 2023
Cited by 2 | Viewed by 2067
Abstract
The crystal structure of a naturally occurring layered double hydroxide mineral—desautelsite from San Benito County, California, USA—was refined using single-crystal X-ray diffraction data in the space group R-3m, a = 3.1238(2) Å, c = 23.528(3) Å, V = 198.83(4) Å [...] Read more.
The crystal structure of a naturally occurring layered double hydroxide mineral—desautelsite from San Benito County, California, USA—was refined using single-crystal X-ray diffraction data in the space group R-3m, a = 3.1238(2) Å, c = 23.528(3) Å, V = 198.83(4) Å3, and Z = 3/8. The Mg and Mn cations are disordered occurring in one M site with occupancy Mg0.77Mn0.23. According to the electron microprobe analysis supported by Raman spectroscopy, the empirical formula is Mg6.20(MnIII1.78Al0.01FeIII0.01)Σ1.80(OH)16(CO3)0.90·5.35H2O that shows higher content of interlayer (H2O) molecules in comparison to the ideal formula that also agrees with the structure refinement. The Raman spectroscopy of two samples indicated O–H vibrations (3650/3640 cm−1, ~3500 sh cm−1), symmetric C–O (1055/1057 cm−1), Mg–O–Mg (533/533 cm−1) and Mn–O–Mn (439/438 cm−1) stretching vibrations and lattice vibrations (284/287 cm−1). Summing up our data and that of the current literature, we show a correlation (R2 = 0.91) between the averaged effective ionic radius (x) and a unit cell parameter (y) of hydrotalcite group minerals, y=1.9871x+1.4455. Desautelsite follows this correlation, being the species with one of the largest a unit cell parameters among the group. The correlation can be applied for control of cation intercalation during synthesis. Full article
(This article belongs to the Special Issue Symmetry in Inorganic Crystallography and Mineralogy)
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14 pages, 5213 KiB  
Article
Novel Red-Emitting BaBi2B4O10:Eu3+ Phosphors: Synthesis, Crystal Structure and Luminescence
by Andrey P. Shablinskii, Alexey V. Povolotskiy, Artem A. Yuriev, Yaroslav P. Biryukov, Rimma S. Bubnova, Margarita S. Avdontceva, Svetlana Yu. Janson and Stanislav K. Filatov
Symmetry 2023, 15(4), 918; https://doi.org/10.3390/sym15040918 - 14 Apr 2023
Cited by 1 | Viewed by 1426
Abstract
The novel red-emitting BaBi2−xEuxB4O10 (x = 0.05, 0.1, 0.2, 0.25, 0.3, 0.4, 0.5, 0.6) phosphors were obtained by a crystallization from a glass. Distribution of the Eu3+ ions over cation sites were refined [...] Read more.
The novel red-emitting BaBi2−xEuxB4O10 (x = 0.05, 0.1, 0.2, 0.25, 0.3, 0.4, 0.5, 0.6) phosphors were obtained by a crystallization from a glass. Distribution of the Eu3+ ions over cation sites were refined for x = 0.1, 0.3 and 0.4 from single-crystal X-ray diffraction data. Emission and excitation spectra of the Eu3+-doped BaBi2B4O10 phosphors were investigated for the first time, where it was shown that characteristic lines are attributed to the intraconfigurational 4f-4f transitions. The optimal concentration for the BaBi2−xEuxB4O10 phosphors is x = 0.4, after which a luminescence intensity decreases. The CIE chromaticity coordinates for the BaBi2B4O10:Eu3+ (x = 0.4) phosphor (0.65, 0.35) are close to the NTSC standard values (0.67, 0.33) for commercial red phosphor. The obtained results show that the BaBi2B4O10:Eu3+ phosphors are promising candidates for solid state lighting application. Full article
(This article belongs to the Special Issue Symmetry in Inorganic Crystallography and Mineralogy)
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14 pages, 2786 KiB  
Article
Symmetry Analysis of the Complex Polytypism of Layered Rare-Earth Tellurites and Related Selenites: The Case of Introducing Transition Metals
by Dmitri O. Charkin, Valeri A. Dolgikh, Timofey A. Omelchenko, Yulia A. Vaitieva, Sergey N. Volkov, Dina V. Deyneko and Sergey M. Aksenov
Symmetry 2022, 14(10), 2087; https://doi.org/10.3390/sym14102087 - 7 Oct 2022
Cited by 2 | Viewed by 1766
Abstract
Our systematic explorations of the complex rare earth tellurite halide family have added several new [Ln12(TeO3)12][M6X24] (M = Cd, Mn, Co) representatives containing strongly deficient and disordered metal-halide layers based on transition metal [...] Read more.
Our systematic explorations of the complex rare earth tellurite halide family have added several new [Ln12(TeO3)12][M6X24] (M = Cd, Mn, Co) representatives containing strongly deficient and disordered metal-halide layers based on transition metal cations. The degree of disorder increases sharply with decrease of M2+ radius and the size disagreements between the cationic [Ln12(TeO3)12]+12 and anionic [M6Cl24]−12 layers. From the crystal chemical viewpoint, this indicates that the families of both rare-earth selenites and tellurites can be further extended; one can expect formation of some more complex structure types, particularly among selenites. Analysis of the polytypism of compounds have been performed using the approach of OD (“order–disorder”) theory. Full article
(This article belongs to the Special Issue Symmetry in Inorganic Crystallography and Mineralogy)
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12 pages, 1365 KiB  
Article
Complexity Parameters for Molecular Solids
by Alexander M. Banaru, Sergey M. Aksenov and Sergey V. Krivovichev
Symmetry 2021, 13(8), 1399; https://doi.org/10.3390/sym13081399 - 1 Aug 2021
Cited by 25 | Viewed by 3005
Abstract
Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel [...] Read more.
Structural complexity measures based on Shannon information entropy are widely used for inorganic crystal structures. However, the application of these parameters for molecular crystals requires essential modification since atoms in inorganic compounds usually possess more degrees of freedom. In this work, a novel scheme for the calculation of complexity parameters (HmolNet, HmolNet,tot) for molecular crystals is proposed as a sum of the complexity of each molecule, the complexity of intermolecular contacts, and the combined complexity of both. This scheme is tested for several molecular crystal structures. Full article
(This article belongs to the Special Issue Symmetry in Inorganic Crystallography and Mineralogy)
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