scholarly journals Crystal Chemistry of Barian Titanian Phlogopite from a Lamprophyre of the Gargano Promontory (Apulia, Southern Italy)

Minerals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 766
Author(s):  
Gennaro Ventruti ◽  
Alfredo Caggianelli ◽  
Vincenzo Festa ◽  
Antonio Langone
Keyword(s):  
Structural Parameters ◽  
Structure Refinement ◽  
Broad Band ◽  
X Ray Diffraction ◽  
Raman Analysis ◽  
Cooling Conditions ◽  
Substitution Mechanism ◽  
Gargano Promontory ◽  
Fast Cooling ◽  
Length Distortion

This study is focused on a barian titanian phlogopite found in an alkaline ultramafic dyke transecting Mesozoic limestones of the Gargano Promontory (Apulia, Italy). The rock containing the barian titanian phlogopite, an olivine-clinopyroxene-rich lamprophyre with nepheline and free of feldspars, has been classified as monchiquite. The present study combines chemical analyses, single crystal X-ray diffraction and Raman spectroscopy. Chemical variations suggest that the entry of Ba into the phlogopite structure can be explained by the exchange Ba + Al = K + Si. The crystal structure refinement indicates that the Ti uptake is consistent with the Ti–oxy exchange mechanism. The structural parameters associated with the oxy substitution mechanism are extremely enhanced and rarely reported in natural phlogopite: (a) displacement of M2 cation toward the O4 site (~0.7); (b) M2 octahedron bond-length distortion (~2.5); (c) very short c cell parameter (~10.14 Å). Raman analysis showed most prominent features in the 800–200 cm−1 region with the strongest peaks occurring at 773 and 735 cm−1. Only a weak, broad band was observed to occur in the OH-stretching region. As concerns the origin of the barian titanian phlogopite, the rock textural features clearly indicate that it crystallized from pockets of the interstitial melt. Here, Ba and Ti enrichment took place after major crystallization of olivine under fast-cooling conditions, close to the dyke margin.

Structure refinement of the layered composite crystal Sc2B1.1C3.2 in a five-dimensional formalism

2001 ◽  
Vol 57 (4) ◽  
pp. 449-457 ◽  
Author(s):  
Mitsuko Onoda ◽  
Ying Shi ◽  
A. Leithe-Jasper ◽  
Takaho Tanaka
Keyword(s):  
Structural Parameters ◽  
Structure Refinement ◽  
Three Dimensional ◽  
Layered Composite ◽  
Layered Compound ◽  
X Ray Diffraction ◽  
X Ray ◽  
Composite Crystal ◽  
The Difference ◽  
Insight Into

The crystal structure of a layered compound Sc2B1.1C3.2, scandium boride carbide (M r = 140.43), has been re-refined as a commensurate composite crystal using 1795 single-crystal X-ray diffraction intensities with I > 2\sigma(I) collected by Shi, Leithe-Jasper, Bourgeois, Bando & Tanaka [(1999), J. Solid State Chem. 148, 442–449]. The crystal is composed of two layered subsystem structures, i.e. Sc—C—Sc sandwiches and graphite-like layers of the composition B1/3C2/3. The structure refinement was performed in a five-dimensional formalism based on the trigonal superspace group P\bar{3}m1(p00)(0p0)0m0. The unit cell and other crystal data are a = b = 3.387 (1), c = 6.703 (2) Å, V = 66.59 (1) Å3, \boldsigma_{1} = (9/7 0 0), \boldsigma_{2} = (0 9/7 0), Z = 1, D x = 3.501 Mg m−1. Two different three-dimensional sections through the superspace were analyzed, corresponding to two different superstructure models, one with P\bar{3}m1 and the other with P\bar{3}m1. A random distribution of B and C was assumed in the graphite-like layer and 41 structural parameters were introduced. R F /wR F } were 0.0533/0.0482 and 0.0524/0.0476, respectively, for the first and second models. Although the difference between these R F or wR F values was too fine to exclude one of the models definitely, the advantages of using a superspace group were obvious. It not only brought about better convergence of refinement cycles by virtue of fewer parameters, but also gave an insight into the problem of symmetry of the superstructure.

scholarly journals 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

Crystals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1016
Author(s):  
Natalya A. Kabanova ◽  
Taras L. Panikorovskii ◽  
Vladimir V. Shilovskikh ◽  
Natalya S. Vlasenko ◽  
Victor N. Yakovenchuk ◽  
...  
Keyword(s):  
Microprobe Analysis ◽  
Structure Refinement ◽  
Topological Analysis ◽  
Structural Complexity ◽  
X Ray Diffraction ◽  
Ion Migration ◽  
X Ray ◽  
Substitution Mechanism ◽  
The Family ◽  
Related Compounds

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.

Atomic displacement parameters for Ni(ND3)4(NO2)2 from 9 K X-ray and 13 K time-of-flight neutron diffraction data

1996 ◽  
Vol 52 (6) ◽  
pp. 923-931 ◽  
Author(s):  
B. B. Iversen ◽  
F. K. Larsen ◽  
B. N. Figgis ◽  
P. A. Reynolds ◽  
A. J. Schultz
Keyword(s):  
Neutron Diffraction ◽  
Diffraction Data ◽  
Structural Information ◽  
Structural Parameters ◽  
Structure Refinement ◽  
Time Of Flight ◽  
Thermal Parameters ◽  
Neutron Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

Structural parameters derived from 9 1) K X-ray diffraction data and 13 (1) K time-of-flight neutron diffraction data on perdeuterated tetraamminedinitronickel(II), Ni(ND3)4(NO2)2, are compared. It is shown that excellent agreement can be obtained for both positional and thermal parameters derived separately from the two experiments, provided that great care is taken in all steps of the process, including data collection, data reduction, and nuclear and electronic structure refinement. The mean difference in the thermal parameters, <|ΔUij |>, is as low as 0.00034 Å2 and <(ΔUij/σ)2>1/2 = 1.92, showing that, even without any form of scaling between the parameters, the same values can be obtained. This, compared with other such studies, indicates that time-of-flight neutron diffraction data can give structural information of a quality comparable to monochromatic neutron diffraction. The excellent correspondence between the thermal parameters derived separately from X-ray and neutron diffraction data gives confidence in the deconvolution of the thermal motion from the X-ray diffraction data, which is necessary for any study of a static electron density distribution.

Ferro-fluoro-edenite, a new amphibole endmember from Vulcano Island (Sicily, Italy)

2021 ◽  
Vol 59 (4) ◽  
pp. 741-749
Author(s):  
Italo Campostrini ◽  
Francesco Demartin ◽  
Pietro Vignola ◽  
Federico Pezzotta
Keyword(s):  
Empirical Formula ◽  
Structure Refinement ◽  
Broad Band ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Cation Site ◽  
Vulcano Island ◽  
Mohs Hardness ◽  
Cell Data ◽  
Fossa Crater

ABSTRACT Ferro-fluoro-edenite, ideally NaCa2Fe2+5(Si7Al)O22F2, was found as prismatic crystals up to 1.00 mm inside cavities in ejecta of the 1873 eruption at La Fossa crater, Vulcano Island, Aeolian Archipelago, Sicily, Italy. It is associated with quartz, magnetite, and vonsenite. Crystals are dark brown to black, transparent or semitransparent with vitreous luster, and non fluorescent. The Mohs hardness is 5–6. Cleavage is fair on {110} and fracture is uneven. Density (calc.) is 3.358 g cm–3 using the empirical formula and single-crystal cell data. The mineral is biaxial negative, α = 1.629(2), β = 1.659(2), γ = 1.667(2), 2V (calc.) = –53.8°, Y = b. Dispersion is weak to very weak, r &lt; v, pleochroism not visible. Ferro-fluoro-edenite is monoclinic, space group C2/m, a = 9.9132(10), b = 18.1736(19), c = 5.2943(6) Å, β = 104.85(1)°, V = 922.0(2) Å3, Z = 2. The strongest X-ray diffraction peaks in the powder pattern are [d(I, hkl)]: 8.54(100, 1 1 0), 4.506(16, 0 4 0), 3.154(52, 3 1 0), 2.833(43, 3 3 0), 2.057(14, 2 0 2), 1.910(12, 5 1 0), 1.662(15, 4 6 1). The FTIR spectrum shows a broad band at about 950 cm–1 and no bands in the OH stretching region. The structure refinement led to a final R = 0.0210 for 1444 observed reflections with I &gt; 2σ(I) and allowed cation site assignment and ordering. Microprobe analysis gave the following empirical formula calculated on the basis of 24 (O + F + Cl) apfu: (Na0.69K0.23□0.08)(Ca1.69Mg0.16Mn0.10Na0.05)Σ2(Fe2+2.86Mg2.04Ti0.10)Σ5(Si6.93Al1.05Ti0.02)Σ8O22(F1.89Cl0.09OH0.02)Σ2.

scholarly journals A Possible Radiation-Induced Transition from Monazite-(Ce) to Xenotime-(Y)

Minerals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 16
Author(s):  
M. Mashrur Zaman ◽  
Sytle M. Antao
Keyword(s):  
Structural Parameters ◽  
Structure Refinement ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Geological Time ◽  
Unit Cell Parameters ◽  
Space Group ◽  
Cell Parameters ◽  
Radiation Induced ◽  
Micro Analysis

This study examines two pegmatitic monazite samples (2a and 4b, these numbers are related to a previous study) to determine their crystal chemistry and effects of internal radiation damage using synchrotron high-resolution powder X-ray diffraction and electron-probe micro-analysis. Both the huttonite and cheralite substitutions are discussed. Rietveld structure refinement of sample 2a shows three different phases [2a = monazite-(Ce), 2b = monazite-(Ce), and 2c = xenotime-(Y)] with distinct structural parameters. The changes among the unit-cell parameters between the two monazite-(Ce) phases is more pronounced in the a followed by the b and c unit-cell parameters. Sample 4a is a single-phase monazite-(Sm) that contains 0.164 apfu Th. Phase 2c with space group I41/amd arises from redistribution of La, Ce, Pr, Nd, Sm, Gd, Dy, Si, and Y atoms from those in monazite (space group P21/n). A possible cause for the phase transition from monazite-(Ce) to xenotime-(Y) is α-radiation events over a long geological time. However, other chemical processes cannot be ruled out as a cause for the transition.

A Comprehensive Analysis of Various Structural Parameters of the Untreated Calcium Phosphate from Two Moroccan Mining Zones

2020 ◽  
Vol 18 (4) ◽  
pp. 268-272
Author(s):  
Ikram Labtaini ◽  
Khalil El-Hami
Keyword(s):  
Calcium Phosphate ◽  
Structural Parameters ◽  
Xrd Analysis ◽  
Material Structure ◽  
X Ray Diffraction ◽  
Raman Analysis ◽  
Two Samples ◽  
Structural Differences ◽  
The Relationship

X-ray diffraction (XRD) and Raman spectroscopy analyses were performed on untreated calcium phosphate samples of the two mining zones of Morocco: Benguerir and Khouribga. XRD has been examined for the determination of the structure parameters and their textures. However, a comparative study was conducted between the two types of phosphate to implement the observed structural differences. XRD Results showed that the comparison between the two samples reveals significant differences at the level of the refinement parameters, crystallite size and microstrain but no changes in the crystal system. Raman analysis assignments are given for powdered samples of the organically important compound, calcium phosphate, in the 0–3600 cm–1 range. The wavenumber positions of Raman bands were different and changed between the two different samples. The results may be of significance in understanding the relationship between XRD analysis and the parameters of material structure.

scholarly journals Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5970
Author(s):  
Nabil Al-Zaqri ◽  
Mohammed Suleiman ◽  
Anas Al-Ali ◽  
Khaled Alkanad ◽  
Karthik Kumara ◽  
...  
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Structural Parameters ◽  
Population Analysis ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
Optical Energy Gap ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Td Dft

The exo⇔endo isomerization of 2,5-dimethoxybenzaldehyde was theoretically studied by density functional theory (DFT) to examine its favored conformers via sp2–sp2 single rotation. Both isomers were docked against 1BNA DNA to elucidate their binding ability, and the DFT-computed structural parameters results were matched with the X-ray diffraction (XRD) crystallographic parameters. XRD analysis showed that the exo-isomer was structurally favored and was also considered as the kinetically preferred isomer, while several hydrogen-bonding interactions detected in the crystal lattice by XRD were in good agreement with the Hirshfeld surface analysis calculations. The molecular electrostatic potential, Mulliken and natural population analysis charges, frontier molecular orbitals (HOMO/LUMO), and global reactivity descriptors quantum parameters were also determined at the B3LYP/6-311G(d,p) level of theory. The computed electronic calculations, i.e., TD-SCF/DFT, B3LYP-IR, NMR-DB, and GIAO-NMR, were compared to the experimental UV–Vis., optical energy gap, FTIR, and 1H-NMR, respectively. The thermal behavior of 2,5-dimethoxybenzaldehyde was also evaluated in an open atmosphere by a thermogravimetric–derivative thermogravimetric analysis, indicating its stability up to 95 °C.

scholarly journals Chemical and Structural Characterization of Maize Stover Fractions in Aspect of Its Possible Applications

Materials ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1527
Author(s):  
Magdalena Woźniak ◽  
Izabela Ratajczak ◽  
Dawid Wojcieszak ◽  
Agnieszka Waśkiewicz ◽  
Kinga Szentner ◽  
...  
Keyword(s):  
Structural Characterization ◽  
Biogas Production ◽  
Structural Parameters ◽  
C:N Ratio ◽  
Crystallinity Index ◽  
Degree Of Crystallinity ◽  
Cellulose Content ◽  
X Ray Diffraction ◽  
Maize Stover

In the last decade, an increasingly common method of maize stover management is to use it for energy generation, including anaerobic digestion for biogas production. Therefore, the aim of this study was to provide a chemical and structural characterization of maize stover fractions and, based on these parameters, to evaluate the potential application of these fractions, including forbiogas production. In the study, maize stover fractions, including cobs, husks, leaves and stalks, were used. The biomass samples were characterized by infrared spectroscopy (FTIR), X-ray diffraction and analysis of elemental composition. Among all maize stover fractions, stalks showed the highest C:N ratio, degree of crystallinity and cellulose and lignin contents. The high crystallinity index of stalks (38%) is associated with their high cellulose content (44.87%). FTIR analysis showed that the spectrum of maize stalks is characterized by the highest intensity of bands at 1512 cm−1 and 1384 cm−1, which are the characteristic bands of lignin and cellulose. Obtained results indicate that the maize stover fraction has an influence on the chemical and structural parameters. Moreover, presented results indicate that stalks are characterized by the most favorable chemical parameters for biogas production.

scholarly journals Monoclinic and Orthorhombic NaMnO2 for Secondary Batteries: A Comparative Study

Energies ◽  
2021 ◽  
Vol 14 (5) ◽  
pp. 1230
Author(s):  
Jessica Manzi ◽  
Annalisa Paolone ◽  
Oriele Palumbo ◽  
Domenico Corona ◽  
Arianna Massaro ◽  
...  
Keyword(s):  
Structural Parameters ◽  
Reversible Capacity ◽  
Beta Phase ◽  
X Ray Diffraction ◽  
Positive Electrodes ◽  
Detailed Structural Analysis ◽  
Physico Chemical ◽  
Sodium Batteries ◽  
The Impact ◽  
First Time

In this manuscript, we report a detailed physico-chemical comparison between the α- and β-polymorphs of the NaMnO2 compound, a promising material for application in positive electrodes for secondary aprotic sodium batteries. In particular, the structure and vibrational properties, as well as electrochemical performance in sodium batteries, are compared to highlight differences and similarities. We exploit both laboratory techniques (Raman spectroscopy, electrochemical methods) and synchrotron radiation experiments (Fast-Fourier Transform Infrared spectroscopy, and X-ray diffraction). Notably the vibrational spectra of these phases are here reported for the first time in the literature as well as the detailed structural analysis from diffraction data. DFT+U calculations predict both phases to have similar electronic features, with structural parameters consistent with the experimental counterparts. The experimental evidence of antisite defects in the beta-phase between sodium and manganese ions is noticeable. Both polymorphs have been also tested in aprotic batteries by comparing the impact of different liquid electrolytes on the ability to de-intercalated/intercalate sodium ions. Overall, the monoclinic α-NaMnO2 shows larger reversible capacity exceeding 175 mAhg−1 at 10 mAg−1.

The crystal chemistry of the uranyl carbonate mineral grimselite, (K, Na)3Na[(UO2)(CO3)3](H2O), from Jáchymov, Czech Republic

2012 ◽  
Vol 76 (3) ◽  
pp. 443-453 ◽  
Author(s):  
J. Plášil ◽  
K. Fejfarová ◽  
R. Skála ◽  
R. Škoda ◽  
N. Meisser ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Czech Republic ◽  
Structure Refinement ◽  
Unit Cell ◽  
Carbonate Mineral ◽  
X Ray Diffraction ◽  
The Czech Republic ◽  
Cell Parameters ◽  
Uranyl Carbonate ◽  
Diffraction Peaks

AbstractTwo crystals of the uranyl carbonate mineral grimselite, ideally K3Na[(UO2)(CO3)3](H2O), from Jáchymov in the Czech Republic were studied by single-crystal X-ray diffraction and electron-probe microanalysis. One crystal has considerably more Na than the ideal chemical composition due to substitution of Na into KO8 polyhedra; the composition of the other crystal is nearer to ideal, and similar to synthetic grimselite. The presence of Na atoms in KO8 polyhedra, which are located in channels in the crystal structure, reduces their volume, and as a result the unit-cell volume also decreases. Structure refinement shows that the formula for the sample with the anomalously high Na content is (K2.43Na0.57)Σ3.00Na[(UO2)(CO3)3](H2O). The unit-cell parameters, refined in space group P2c, are a = 9.2507(1), c = 8.1788(1) Å, V = 606.14(3) Å3 and Z = 2. The crystal structure was refined to R1 = 0.0082 and wR1 = 0.0185 with a GOF = 1.33, based on 626 observed diffraction peaks [Iobs>3σ(I)].

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