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Crystals
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Crystal Chemistry and Properties of Minerals
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Crystal Chemistry and Properties of Minerals

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Mineralogical Crystallography and Biomineralization".

Deadline for manuscript submissions: closed (15 December 2020) | Viewed by 21198

Special Issue Editors

Dr. Natalia V. Zubkova

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Guest Editor
Department of Crystallography and Crystal Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia
Interests: XRD analysis; crystal structures; minerals; new structure types; crystal chemistry
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Igor V. Pekov

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Guest Editor
Department of Mineralogy, Lomonosov Moscow State University, 119991 Moscow, Russia
Interests: mineralogy; crystal chemistry of minerals and inorganic compounds; rare elements; microporous materials; geochemistry of alkaline rocks and postvolcanic processes
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It is our pleasure to invite you to participate in a Special Issue of Crystals devoted to crystal chemistry and different properties of minerals. Studies of new minerals and novel structure types in minerals, as well as the search for new natural compounds which could be prototypes of crystalline materials with technologically important properties, are among the major tasks of modern crystallography, mineralogy, and materials science. In geosciences, detailed studies, including the detection of fine structural features, of crystal chemistry of minerals formed in different geological systems are an important source of the information necessary to determine the correlations between mineral chemistry, crystal structures, physical properties, and genesis. Your new data will be a significant contribution to chemical and structural mineralogy and in the building of the solid bridge between geoscience and materials science.

Dr. Natalia V. Zubkova
Prof. Igor V. Pekov
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

  • Crystal chemistry
  • Structural mineralogy
  • Crystal structure
  • Crystalline material
  • Mineral in materials science

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Published Papers (6 papers)

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Research

13 pages, 2371 KiB  
Article
Topological Features of the Alluaudite-Type Framework and Its Derivatives: Synthesis and Crystal Structure of NaMnNi2(H2/3PO4)3
by Sergey M. Aksenov, Natalia A. Yamnova, Natalia A. Kabanova, Anatoly S. Volkov, Olga A. Gurbanova, Dina V. Deyneko, Olga V. Dimitrova and Sergey V. Krivovichev
Crystals 2021, 11(3), 237; https://doi.org/10.3390/cryst11030237 - 26 Feb 2021
Cited by 5 | Viewed by 2305
Abstract
A new sodium manganese-nickel phosphate of alluaudite supergroup with the general formula NaMnNi2(H2/3PO4)3 was synthesized by a hydrothermal method. The synthesis was carried out in the temperature range from 540 to 660 K and at the [...] Read more.
A new sodium manganese-nickel phosphate of alluaudite supergroup with the general formula NaMnNi2(H2/3PO4)3 was synthesized by a hydrothermal method. The synthesis was carried out in the temperature range from 540 to 660 K and at the general pressure of 80 atm from the oxides mixture in the molar ratio MnCl2: 2NiCl2: 2Na3PO4: H3BO3: 10H2O. The crystal structure was studied by a single-crystal X-ray diffraction analysis: space group C2/c (No. 15), a = 16.8913(4), b = 5.6406(1), c = 8.3591(3) Å, β = 93.919(3), V = 794.57(4) Å3. The compound belongs to the alluaudite structure type based upon a mixed hetero-polyhedral framework formed by MX6-octahedra and TX4-tetrahedra. The characteristic feature of the title compound is the absence of cations or H2O molecules in channel II, while the negative charge of the framework is balanced by the partial protonation of PO4 tetrahedra. The presence of the transition metals at the A-type sites results in the changes of stoichiometry and the local topological features. Topological analysis of the hetero-polyhedral alluaudite-type frameworks and its derivatives (johillerite-, KCd4(VO4)3-, and keyite-type) and quantitative characterization of their differences was performed by means of natural tilings. Full article
(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)
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19 pages, 3386 KiB  
Article
Neutron and XRD Single-Crystal Diffraction Study and Vibrational Properties of Whitlockite, the Natural Counterpart of Synthetic Tricalcium Phosphate
by Francesco Capitelli, Ferdinando Bosi, Silvia C. Capelli, Francesco Radica and Giancarlo Della Ventura
Crystals 2021, 11(3), 225; https://doi.org/10.3390/cryst11030225 - 25 Feb 2021
Cited by 19 | Viewed by 4265
Abstract
A crystal chemical investigation of a natural specimen of whitlockite, ideally Ca9Mg(PO4)6[PO3(OH)], from Palermo Mine (USA), was achieved by means of a combination of electron microprobe analysis (EMPA) in WDS mode, single-crystal neutron diffraction probe [...] Read more.
A crystal chemical investigation of a natural specimen of whitlockite, ideally Ca9Mg(PO4)6[PO3(OH)], from Palermo Mine (USA), was achieved by means of a combination of electron microprobe analysis (EMPA) in WDS mode, single-crystal neutron diffraction probe (NDP) and single-crystal X-ray diffraction (XRD), and Fourier transform infrared (FTIR) spectroscopy. The crystal-chemical characterization resulted in the empirical formula (Ca8.682Na0.274Sr0.045)Σ9.000(Ca0.034□0.996)Σ1.000(Mg0.533Fe2+0.342Mn2+0.062Al0.046)Σ0.983(P1.006O4)6[PO3(OH0.968F0.032)Σ1.000]. Crystal-structure refinement, in the space group R3c, converged to R1 = 7.12% using 3273 unique reflections from NDP data and to R1 = 2.43% using 2687 unique reflections from XRD data. Unit cell parameters from NDP are a = 10.357(3) Å, c = 37.095(15) Å and V = 3446(2) Å3, and from XRD, the parameters are a = 10.3685(4) Å, c = 37.1444(13) Å and V = 3458.2(3) Å3. NDP results allowed a deeper definition of the hydrogen-bond system and its relation with the structural unit [PO3(OH)]. The FTIR spectrum is very similar to that of synthetic tricalcium phosphate Ca3(PO4)2 and displays minor band shifts due to slightly different P-O bond lengths and to the presence of additional elements in the structure. A comparison between whitlockite, isotypic phases from the largest merrillite group, and its synthetic counterpart Ca3(PO4)2 is provided, based on the XRD/NDP and FTIR results. Full article
(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)
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8 pages, 1611 KiB  
Article
Thermal Behavior of Pyromorphite (Pb10(PO4)6Cl2): In Situ High Temperature Powder X-ray Diffraction Study
by Tingting Gu, Shan Qin and Xiang Wu
Crystals 2020, 10(12), 1070; https://doi.org/10.3390/cryst10121070 - 24 Nov 2020
Cited by 6 | Viewed by 2964
Abstract
Pyromorphite is one of the important end member lead apatites that has potential applications in environment remediation. The thermal behavior of natural pyromorphite, Pb10(PO4)6Cl2, has been investigated up to 1373 K at room-pressure using a [...] Read more.
Pyromorphite is one of the important end member lead apatites that has potential applications in environment remediation. The thermal behavior of natural pyromorphite, Pb10(PO4)6Cl2, has been investigated up to 1373 K at room-pressure using a powder X-ray diffraction device equipped with a heating system. Pyromorphite experiences melting and decomposing at 1373 K into lead phosphate (Pb3(PO4)2), and lead dioxide (PbO2) with reaction with air. The fit of the temperature–volume data yields a linear volume expansion coefficient αV = 4.5 (±0.02) × 10−5 K−1. The linear expansion coefficients for lattice parameters present the anisotropic thermal expansibility, i.e., αa = (±0.06) × 10−5 K−1 and αc = 2.2 (±0.06) × 10−5 K−1. We looked into the crystal chemistry and proposed an expression to quantitatively evaluate the structural evolution of pyromorphite upon high temperature by calculating the twist angle of the Pb(1)O6 metaprism, which decreases at elevated temperatures. A distinct drop of the twist angle was observed at ~1100–1200 K, which might be a sign for the phase transition to a low symmetric subgroup. The variation of the twist angle is more sensitive than that of the unit cell; therefore, it can be applied to monitor the structural and phase changes of apatite group materials in general. Full article
(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)
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12 pages, 2576 KiB  
Article
Crystal Chemistry of Alkali–Aluminum–Iron Sulfates from the Burnt Mine Dumps of the Chelyabinsk Coal Basin, South Urals, Russia
by Andrey A. Zolotarev, Sergey V. Krivovichev, Margarita S. Avdontceva, Vladimir V. Shilovskikh, Mikhail A. Rassomakhin, Vasiliy O. Yapaskurt and Igor V. Pekov
Crystals 2020, 10(11), 1062; https://doi.org/10.3390/cryst10111062 - 22 Nov 2020
Cited by 8 | Viewed by 2782
Abstract
Technogenic steklite, KAl(SO4)2, and unnamed mineral phase (K,Na)3Na3(Fe,Al)2(SO4)6 from burnt dumps of the Chelyabinsk Coal Basin have been investigated by single-crystal X-ray diffraction and electron microprobe analysis. Steklite is trigonal, [...] Read more.
Technogenic steklite, KAl(SO4)2, and unnamed mineral phase (K,Na)3Na3(Fe,Al)2(SO4)6 from burnt dumps of the Chelyabinsk Coal Basin have been investigated by single-crystal X-ray diffraction and electron microprobe analysis. Steklite is trigonal, space group P3¯, a = 4.7277(3), c = 7.9871(5) Å, V = 154.60(2) Å3. The crystal structure was refined to R1 = 0.026 (wR2 = 0.068). It is based upon the [Al(SO4)2]− layers formed by corner sharing of SO4 tetrahedra and AlO6 polyhedra. The anionic [Al(SO4)2]− layers are parallel to the (001) plane and linked via interlayer K+ ions. The regular octahedral coordination of Al is observed that distinguishes technogenic steklite from that found in Tolbachik fumaroles. The (K,Na)3Na3(Fe,Al)2(SO4)6 phase is trigonal, space group R3¯, a = 13.932(2), c = 17.992(2) Å, V = 3024.4(7) Å3, R1 = 0.073 (wR2 = 0.108). The crystal structure is based upon the anionic chains [(Fe,Al)(SO4)3]3− running parallel to the c axis and interconnected via K+ and Na+ ions. There are no known minerals or synthetic compounds isotypic to (K,Na)3Na3(Fe,Al)2(SO4)6, due to the presence of separate K and Na sites in its structure. Full article
(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)
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14 pages, 5661 KiB  
Article
The Na2−nHn[Zr(Si2O7)]∙mH2O Minerals and Related Compounds (n = 0–0.5; m = 0.1): Structure Refinement, Framework Topology, and Possible Na+-Ion Migration Paths
by Natalya A. Kabanova, Taras L. Panikorovskii, Vladimir V. Shilovskikh, Natalya S. Vlasenko, Victor N. Yakovenchuk, Sergey M. Aksenov, Vladimir N. Bocharov and Sergey V. Krivovichev
Crystals 2020, 10(11), 1016; https://doi.org/10.3390/cryst10111016 - 9 Nov 2020
Cited by 9 | Viewed by 3777
Abstract
The Na2−nHn[Zr(Si2O7)]∙mH2O family of minerals and related compounds (n = 0–0.5; m = 0.1) consist of keldyshite, Na3H[Zr2(Si2O7)2], and parakeldyshite, Na2 [...] Read more.
The Na2−nHn[Zr(Si2O7)]∙mH2O family of minerals and related compounds (n = 0–0.5; m = 0.1) consist of keldyshite, Na3H[Zr2(Si2O7)2], and parakeldyshite, Na2[Zr(Si2O7)], and synthetic Na2[Zr(Si2O7)]∙H2O. The crystal structures of these materials are based upon microporous heteropolyhedral frameworks formed by linkage of Si2O7 groups and ZrO6 octahedra with internal channels occupied by Na+ cations and H2O molecules. The members of the family have been studied by the combination of theoretical (geometrical–topological analysis, Voronoi migration map calculation, structural complexity calculation), and empirical methods (single-crystal X-ray diffraction, microprobe analysis, and Raman spectroscopy for parakeldyshite). It was found that keldyshite and parakeldyshite have the same fsh topology, while Na2ZrSi2O7∙H2O is different and has the xat topology. The microporous heteropolyhedral frameworks in these materials have a 2-D system of channels suitable for the Na+-ion migration. The crystal structure of keldyshite can be derived from that of parakeldyshite by the Na+ + O2− ↔ OH− + □ substitution mechanism, widespread in the postcrystallization processes in hyperagpaitic rocks. Full article
(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)
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9 pages, 3597 KiB  
Article
Tilkerodeite, Pd2HgSe3, a New Platinum-Group Mineral from Tilkerode, Harz Mountains, Germany
by Chi Ma, Hans-Jürgen Förster and Günter Grundmann
Crystals 2020, 10(8), 687; https://doi.org/10.3390/cryst10080687 - 8 Aug 2020
Cited by 6 | Viewed by 3151
Abstract
Tilkerodeite, ideally Pd2HgSe3, is a new platinum-group selenide from the Eskaborner Stollen (Adit Eskaborn) at Tilkerode, Harz Mountains, Germany. Tilkerodeite crystals occur as euhedral inclusions in tiemannite or as extremely fine-grained lamellar aggregates (grain-size up to 3 μm) in [...] Read more.
Tilkerodeite, ideally Pd2HgSe3, is a new platinum-group selenide from the Eskaborner Stollen (Adit Eskaborn) at Tilkerode, Harz Mountains, Germany. Tilkerodeite crystals occur as euhedral inclusions in tiemannite or as extremely fine-grained lamellar aggregates (grain-size up to 3 μm) in a dolomite–ankerite matrix, together with clausthalite, tiemannite, jacutingaite, stibiopalladinite, and native gold. Neighbouring Se-bearing minerals include tischendorfite and chrisstanleyite. Tilkerodeite is opaque with a metallic luster, and is flexible in blade-like crystals, with perfect basal cleavage {001}. In plane-polarized light, tilkerodeite is brownish-grey. It is weakly bireflectant, and weakly pleochroic in shades of light-brown and grey. The anisotropy is weak, with rotation tints in weak shades of greenish-brown and grey-brown. The range of reflectance is estimated in comparison to clausthalite with 45–50%. Electron-microprobe analyses yield the mean composition (wt. %) Se 32.68, Hg 26.33, Pt 20.62, Pd 15.89, Pb 2.72, Cu 0.66, S 0.27, total 99.17 wt. %. The empirical formula (based on six atoms pfu) is (Pd1.08Pt0.76Pb0.09Cu0.07)Σ2.00Hg0.95(Se2.98S0.07)Σ3.05. The ideal formula is Pd2HgSe3. Tilkerodeite is trigonal, with Pt4Tl2Te6-type structure, space group P3–m1, a = 7.325(9) Å, c = 5.288(6) Å, V = 245.7(9) Å3, and Z = 2. It is the Pd-analogue of jacutingaite. Tilkerodeite formed hydrothermally, possibly involving the alteration of tiemannite by low-temperature oxidizing fluids. The new species has been approved by the IMA-CNMNC (2019-111) and is named after the locality. Tilkerode is the most important selenide-bearing occurrence in Germany and type locality of naumannite, eskebornite, and tischendorfite. Full article
(This article belongs to the Special Issue Crystal Chemistry and Properties of Minerals)
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