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Crystals
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Celebrating the 10th Anniversary of International Crystallography
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Celebrating the 10th Anniversary of International Crystallography

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

Deadline for manuscript submissions: 31 December 2025 | Viewed by 5072

Special Issue Editors

Prof. Dr. Alessandra Toncelli

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Department of Physics, University of Pisa, 56126 Pisa, PI, Italy
Interests: photonics; rare-earth luminescence; optical spectroscopy; THz spectroscopy; crystal growth
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Prof. Dr. Vladimir Chigrinov

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Department of Electronic, Computer Engineering, Hong Kong University of Science and Technology, Hong Kong, China
Interests: liquid crystals; electrooptics; displays; photonics; photoalignment; photopatterning
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Dr. José Gavira

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IACT (CSIC-UGR), Armilla, Spain
Interests: protein crystallization: nucleation, growth and crystals quality; protein crystallography; protein crystals biocompostites and properties; enzymatic crystals (CLEC)
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Dr. Jesús Sanmartín-Matalobos

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Inorganic Chemistry Department, University of Santiago de Compostela, 15782 Santiago de Compostela, Spain
Interests: supramolecular chemistry; coordination chemistry; single crystal X-ray crystallography; H-bonding; chirality; fluorescence
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Dr. Zongyou Yin

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Guest Editor
Research School of Chemistry, ANU, Canberra, ACT 2601, Australia
Interests: Interdisciplinary, encompassing chemistry and physics of two/mixed-dimensional nano-to-atomic materials, fundamental relationship among materials-structures-devices, and synergistic integration of multi-functions towards systems for energy conversion&storage, body-wearables and (opto)electronics
Prof. Dr. Shujun Zhang

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ISEM/AIIM, University of Wollongong, Wollongong, NSW 2500, Australia
Interests: piezoelectricity; ferroelectricity; crystals; ceramics; transducers
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The United Nations proclaimed 2014 the International Year of Crystallography (IYCr), recognizing the profound impact that crystallography has had on various fields such as materials science, biology, chemistry, and physics. As we celebrate the 10th anniversary of this milestone, we reflect on a decade of remarkable advances that have propelled our understanding of crystalline structures and their properties. This Special Issue is dedicated to highlighting the innovative research and developments that have emerged since the IYCr, showcasing the pivotal role of crystallography in addressing some of the most pressing scientific challenges of our time.

The past ten years have witnessed great progress in both experimental techniques and theoretical frameworks, leading to unprecedented insights into complex crystalline systems. The integration of cutting-edge technologies, such as synchrotron radiation, neutron scattering, and advanced computational methods, has expanded our capabilities to explore the atomic arrangement and dynamics of materials. These advancements have not only enhanced our fundamental understanding of matter but have also paved the way for practical applications in fields ranging from drug discovery to nanotechnology and renewable energy.

In this Special Issue, we welcome contributions that celebrate the legacy of crystallography and look forward to future possibilities pertaining to this field. We aim to garner a wide array of perspectives, encompassing fundamental research, technological innovations, and interdisciplinary work that highlight the dynamic nature of crystallographic science.

We hope that this collection of articles will inspire ongoing dialogue and collaborations, reinforcing the importance of crystallography in our quest to unravel the complexities of the natural world.

Prof. Dr. Alessandra Toncelli
Prof. Dr. Vladimir Chigrinov
Dr. José Gavira
Dr. Jesús Sanmartín-Matalobos
Dr. Zongyou Yin
Prof. Dr. Shujun Zhang
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. 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

  • crystals
  • crystal growth
  • characterization techniques
  • crystalline
  • structure properties and applications of crystalline materials

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Published Papers (8 papers)

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Research

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20 pages, 7604 KiB  
Article
Copper-Substituted Calcium Orthophosphate (CaxCu1-x)HPO4.nH2O for Humidity Detection
by Yurii Milovanov, Mehran Dadkhah, Ahmed Sabry Afify and Jean-Marc Tulliani
Crystals 2025, 15(2), 153; https://doi.org/10.3390/cryst15020153 - 1 Feb 2025
Viewed by 270
Abstract
Calcium orthophosphate material (Ca1-xCux)HPO4.nH2O (0.4 ≤ x ≤ 1) with the gradual replacement of Ca2+ with Cu2+ ions were synthesized by a chemical precipitation technique. Samples were characterized by X-ray diffraction (XRD), scanning [...] Read more.
Calcium orthophosphate material (Ca1-xCux)HPO4.nH2O (0.4 ≤ x ≤ 1) with the gradual replacement of Ca2+ with Cu2+ ions were synthesized by a chemical precipitation technique. Samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Then, the prepared powders were deposited onto an alumina substrate with interdigitated Pt electrodes by the spin coating method and polyvinyl alcohol (PVA) as a binder. Successively, the sensors were investigated from 0% to 90% at room temperature under various conditions, including humidity, nitrogenous oxide, methane, carbon dioxide and ammonia. The results evidenced that at 90% RH, the sensitivity of sensors significantly increased with the increase in the Cu content. Moreover, the sensors exhibited good repeatability and, after 1 year of aging, the sensor response was equal to 34% that of the freshly prepared sensor. Finally, there was no interference in the presence of other gases (nitrogenous oxide 2.5 ppm, methane 10 ppm, carbon dioxide 500 ppm and ammonia 4 ppm). Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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14 pages, 7942 KiB  
Article
One-Pot Synthesis of Zinc-Doped Mesoporous Silica
by Hajar Jabkhiro, Mario Luigi Naitana, Eleonora Marconi, Federica Bertelà, Giovanna Iucci, Ilaria Carlomagno, Chiara Battocchio, Carlo Meneghini and Luca Tortora
Crystals 2025, 15(2), 100; https://doi.org/10.3390/cryst15020100 - 21 Jan 2025
Viewed by 411
Abstract
This paper presents an original method for synthesizing Zn-doped mesoporous silica (KCC-1) via a one-pot microemulsion method followed by hydrothermal treatment. Zn incorporation into the silica matrix was achieved by varying Zn/Si molar ratios from 1% to 8%. The Zn-doping effect on KCC-1 [...] Read more.
This paper presents an original method for synthesizing Zn-doped mesoporous silica (KCC-1) via a one-pot microemulsion method followed by hydrothermal treatment. Zn incorporation into the silica matrix was achieved by varying Zn/Si molar ratios from 1% to 8%. The Zn-doping effect on KCC-1 morphological and structural properties was investigated using several characterization techniques, providing new insights into the Zn-doping behavior and coordination environment. X-ray fluorescence (XRF) spectra confirmed the stoichiometric doping of silica nanoparticles for samples obtained with a precursor concentration of 1%, 3%, and 6%. An attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy highlighted that Zn was included into the KCC-1 matrix rather than chemically adsorbed onto the surface. Scanning electron microscopy (SEM) images clearly showed that a low Zn content preserves the KCC-1 fibrous morphology. An X-ray diffraction (XRD) analysis confirmed the amorphous nature of the doped nanoparticles, suggesting a structural disorder of the silica framework at higher Zn concentrations. X-ray photoelectron spectroscopy (XPS) revealed that Zn–(OH)2 bonds increased at a 6% Zn/Si molar ratio, confirming the disordered inclusion of Zn at this doping limit. X-ray absorption near-edge structure (XANES) data revealed that in Zn-doped silica at 3% and 6%, Zn primarily exists in a coordination state similar to zinc-silicates and the amorphous Zn-hydroxyapatite-like phase. Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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21 pages, 11008 KiB  
Article
First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo2C with Vacancy Defects and Substitutional Doping
by Xiaoliang Qing, Jing Guo, Xiaoxiao Liu, Qian Zhang, Tammam Kaid, Nathan Outterside, Cong Tang, Li Wang, Qingxiang Yang and Xuejun Ren
Crystals 2025, 15(1), 33; https://doi.org/10.3390/cryst15010033 - 30 Dec 2024
Viewed by 566
Abstract
In this study, the first-principles method is adapted to establish key data for β-Mo2C with various point defects. A particular focus is comparatively studying the effects of point vacancies and different substitutional doping elements on the structures and electronic, magnetic and [...] Read more.
In this study, the first-principles method is adapted to establish key data for β-Mo2C with various point defects. A particular focus is comparatively studying the effects of point vacancies and different substitutional doping elements on the structures and electronic, magnetic and mechanical properties of β-Mo2C. The calculation results show that vacancy defects and substitutional doping have different impacts on the magnetism and bulk modulus of Mo2C. Data for the effect of different substitutional doping elements (V, Cr, Co, Fe, Ni and W) on the physical and mechanical properties/behaviours are established and analysed. The changes in key magnetic properties (local and total magnetic moments) associated with different point substitutional doping elements are comparatively analysed with reference to the data of Mulliken atomic charge, bond population, density of states (DOS) and band structures. The correlation between doping elements and changes in magnetic moment and bulk modulus is discussed. The influence of doping elements on the magnetic moment of 3D Mo2C is also compared to their effects on a two-dimensional Mo2C monolayer. The potential applications of DFT modeling and data for future research and development related to materials and processing are discussed. Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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14 pages, 4392 KiB  
Article
Syntheses and Crystal Structures of Two Metal–Organic Frameworks Formed from Cd2+ Ions Bridged by Long, Flexible 1,7-bis(4-Pyridyl)heptane Ligands with Different Counter-Ions
by M. John Plater, Ben M. De Silva, Mark R. St J. Foreman and William T. A. Harrison
Crystals 2024, 14(12), 1105; https://doi.org/10.3390/cryst14121105 - 23 Dec 2024
Viewed by 591
Abstract
The ethanol–water layered syntheses and crystal structures of the coordination polymers [Cd(C17H22N2)2(H2O)2]·2(ClO4)·C17H22N2·C2H5OH 2 and [Cd(C17H22N [...] Read more.
The ethanol–water layered syntheses and crystal structures of the coordination polymers [Cd(C17H22N2)2(H2O)2]·2(ClO4)·C17H22N2·C2H5OH 2 and [Cd(C17H22N2)2(NO3)2] 3 are reported, where C17H22N2 is a flexible spacer, 1,7-bis(4-pyridyl)heptane. In compound 2, trans-CdO2N4 octahedral nodes are linked by pairs of bridging ligands to result in [001] looped polymeric chains. The chains stack in the [100] direction to form (010) pseudo layers. Sandwiched between them are secondary sheets of free ligands, perchlorate ions and ethanol solvent molecules. Hydrogen bonds between these species help to consolidate the structure. Compound 3 contains trans-CdO2N4 octahedral nodes as parts of regular 44 nets, which propagate in the (103) plane. Three independent nets are interpenetrated. Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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12 pages, 805 KiB  
Article
Axisymmetric Free Vibration of Functionally Graded Piezoelectric Circular Plates
by Yang Li and Yang Gao
Crystals 2024, 14(12), 1103; https://doi.org/10.3390/cryst14121103 - 22 Dec 2024
Viewed by 476
Abstract
An analytical solution is presented for axisymmetric free vibration analysis of a functionally graded piezoelectric circular plate on the basis of the three-dimensional elastic theory of piezoelectric materials. The material properties are assumed to follow an exponential law distribution through the thickness of [...] Read more.
An analytical solution is presented for axisymmetric free vibration analysis of a functionally graded piezoelectric circular plate on the basis of the three-dimensional elastic theory of piezoelectric materials. The material properties are assumed to follow an exponential law distribution through the thickness of the circular plate. The state space equations for the free vibration behavior of the functionally graded piezoelectric circular plate are developed based on the state space method. The finite Hankel transform is utilized to obtain an ordinary differential equation with variable coefficients. By virtue of the proposed exponential law model, we have ordinary differential equations with constant coefficients. Then, the free vibration behaviors of the functionally graded piezoelectric circular plate with two kinds of boundary conditions are investigated. Some numerical examples are given to validate the accuracy and stability of the present model. The influences of the exponential factor and thickness-to-span ratio on the natural frequency of the functionally graded piezoelectric circular plate, constrained by different boundary conditions, are discussed in detail. Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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Review

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53 pages, 13954 KiB  
Review
Progress in Icephobic Coatings for Wind Turbine Protection: Merging Chemical Innovation with Practical Implementation
by Ghazal Minoofar, Amirhossein Jalali Kandeloos, Mohammad Sadegh Koochaki and Gelareh Momen
Crystals 2025, 15(2), 139; https://doi.org/10.3390/cryst15020139 - 27 Jan 2025
Viewed by 1414
Abstract
Ice accumulation on wind turbine blades poses a significant challenge to turbine performance and safety, and these issues have led to extensive research on developing effective anti-icing methods. Polymer-based icephobic coatings have emerged as promising solutions, given their passive nature and low energy [...] Read more.
Ice accumulation on wind turbine blades poses a significant challenge to turbine performance and safety, and these issues have led to extensive research on developing effective anti-icing methods. Polymer-based icephobic coatings have emerged as promising solutions, given their passive nature and low energy requirements. However, developing effective icephobic coatings is a complex task. In addition to anti-icing properties, factors such as mechanical strength, durability, and resistance to UV, weathering, and rain erosion must be carefully considered to ensure these coatings withstand the harsh conditions faced by wind turbines. The main challenge in coating engineering is mastering the chemistry behind these coatings, as it determines their performance. This review provides a comprehensive analysis of the suitability of current icephobic coatings for wind turbine applications, emphasizing their alignment with present industrial standards and the underlying coating chemistry. Unlike previous works, which primarily focus on the mechanical aspects of icephobicity, this review highlights the critical yet underexplored role of chemical composition and explores recent advancements in polymer-based icephobic coatings. Additionally, earlier studies largely neglect the specific standards required for industrial applications on wind turbines. By demonstrating that no existing coating fully meets all necessary criteria, this work underscores both the urgency of developing icephobic coatings with improved durability and the pressing need to establish robust, application-specific standards for wind turbines. The review also combines insights from cutting-edge research on icephobic coatings that are coupled with active de-icing methods, known as the hybrid approach. By organizing and summarizing these innovations, the review aims to accelerate the development of reliable and efficient wind energy systems to pave the way for a cleaner and more sustainable future. Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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29 pages, 7600 KiB  
Review
Probing Functional Thin Films with Grazing Incidence X-Ray Scattering: The Power of Indexing
by Detlef-M. Smilgies
Crystals 2025, 15(1), 63; https://doi.org/10.3390/cryst15010063 - 9 Jan 2025
Viewed by 577
Abstract
Grazing incidence small- and wide-angle X-ray scattering (GISAXS, GIWAXS) has been widely applied for the study of functional thin films, be it for the characterization of nanostructured morphologies in block copolymers, nanocomposites, and nanoparticle assemblies, or for the packing and orientation of aromatic [...] Read more.
Grazing incidence small- and wide-angle X-ray scattering (GISAXS, GIWAXS) has been widely applied for the study of functional thin films, be it for the characterization of nanostructured morphologies in block copolymers, nanocomposites, and nanoparticle assemblies, or for the packing and orientation of aromatic molecules or conjugated polymers. Solution-processed thin films are typically uniaxial powders, with a specific crystallographic plane oriented parallel to the substrate surface while ordered domains assume random orientations laterally. The convenient GISAXS/GIWAXS scattering geometry facilitates obtaining complete information about thin film structure as well as the ability to study samples in well-defined sample environments, as controlled by temperature, exposure to solvent vapor and drying, or coating processes. Moreover, with suitable X-ray sources and detectors, information about the ordering kinetics and phase transitions can be obtained down to the millisecond scale. The scattering geometry and an interactive graphical tool to index such scattering patterns will be discussed here. Furthermore, it will be demonstrated that proper indexing of the X-ray scattering patterns can provide deep insight into thin film structure–property relationships and the kinetics of structure formation. Recent examples of nanostructures and molecular organization in thin films will be discussed, as well as self-assembly processes leading to such structures. Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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36 pages, 7095 KiB  
Review
Advances in Quantitative Analytical Methods for Solid Drugs
by Yue Tao, Yuhan Gao, Baoxi Zhang, Kun Hu, Yifei Xie, Li Zhang, Shiying Yang and Yang Lu
Crystals 2025, 15(1), 38; https://doi.org/10.3390/cryst15010038 - 30 Dec 2024
Viewed by 495
Abstract
The solid form of the drug can directly affect the physicochemical properties, bioavailability, safety, and efficacy of the drug, and its types mainly include amorphous state, single-component polycrystalline, hydrate, solvate, salt, and cocrystal. Polymorphic drugs are solid drugs whose active ingredients exist in [...] Read more.
The solid form of the drug can directly affect the physicochemical properties, bioavailability, safety, and efficacy of the drug, and its types mainly include amorphous state, single-component polycrystalline, hydrate, solvate, salt, and cocrystal. Polymorphic drugs are solid drugs whose active ingredients exist in a specific crystalline state. Polymorphic drugs are solid drugs whose active ingredients exist in a specific crystalline state. Drug polymorphism refers to the presence of two or more different crystalline states of the drug. Pharmaceutical cocrystal is a new type of solid form that can improve the stability, solubility, and bioavailability of active pharmaceutical ingredients and many other physicochemical properties. The determination of the crystalline form of a drug and its content is of great significance in ensuring the quality of the polymorphic drug and its safety. In this paper, the quantitative analysis methods of polymorphs and pharmaceutical cocrystals are reviewed, the advantages and disadvantages of various methods are analyzed mainly from three types of techniques, namely, X-ray diffraction, spectroscopy, and thermal analysis, and the specific applications of various methods are commented on through examples. The analytical methods that can effectively determine the content of polymorphic drugs are comprehensively mastered to provide a reference for the establishment of quality standards for polymorphic drugs. Full article
(This article belongs to the Special Issue Celebrating the 10th Anniversary of International Crystallography)
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