Relationships between Structural Parameters and Chemical Composition of Micas

Clay Minerals ◽  
1993 ◽  
Vol 28 (4) ◽  
pp. 603-624 ◽  
Author(s):  
B. B. Smoliar-Zviagin
Keyword(s):  
Chemical Composition ◽  
Structural Parameters ◽  
Regression Equations ◽  
X Ray Diffraction ◽  
Cell Parameters ◽  
Octahedral Cation ◽  
Structural Details ◽  
Diffraction Patterns ◽  
Experimental Values ◽  
Atomic Coordinates

AbstractRegression analysis of high-precision structural and chemical data on trioctahedral and dioctahedral micas yielded interrelationships between unit-cell parameters, chemical composition and structural details. Regression equations relating b and csinβ parameters of micas to composition were used for estimating composition from cell data in order to analyse P-T conditions of rock formation. Algorithms for computing atomic coordinates for 2M1 37' and 1M dioctahedral micas having either centrosymmetric or non-centrosymmetric layers and 1M trioctahedral micas are presented. Deviations of computed atomic coordinates from experimental values are, on average, 0·002 Å for octahedral cations and 0·005-0·010 Å for other atoms. Discrepancies between calculated and experimental individual interatomic distances seldom exceed 0·01 Å. Computed atomic coordinates were used to calculate X-ray diffraction patterns for glauconite and illite. Results indicate a close fit between the calculated and experimental patterns. The local structure around an octahedral cation of interest can be determined.

Calculation of Structural Parameters in Isostructural Series: the Kieserite Group

1998 ◽  
Vol 54 (5) ◽  
pp. 564-567 ◽  
Author(s):  
S. Aleksovska ◽  
V. M. Petrusevski ◽  
B. Soptrajanov
Keyword(s):  
Crystal Structures ◽  
General Formula ◽  
Structural Parameters ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Ionic Radii ◽  
X Ray ◽  
Cell Parameters ◽  
Atomic Coordinates

In order to demonstrate the possibility of predicting the structural parameters of members in a sequence of isostructural compounds, the kieserite group isotypes (with the general formula M II XO4.H2O) were chosen since a number of them have accurately refined crystal structures. The unit-cell parameters and the fractional atomic coordinates were shown to vary linearly with both cation and anion size. This makes it possible to calculate the structural parameters of a particular member, taking into account only the effective ionic radii of the constituent atoms. Agreement between the calculated and experimentally refined (by X-ray diffraction) structural parameters is good. The cell constants and atomic coordinates of FeSeO4.H2O, iron selenate monohydrate, are predicted in this way.

The determination of crystal size and disorder from the X-ray diffraction photograph of polymer fibres. 2. Modelling intensity profiles

1991 ◽  
Vol 24 (6) ◽  
pp. 1051-1059 ◽  
Author(s):  
I. H. Hall ◽  
R. Somashekar
Keyword(s):  
Structural Parameters ◽  
Intensity Profile ◽  
Model Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Fourier Cosine ◽  
Lattice Disorder ◽  
Diffraction Photograph ◽  
Diffraction Patterns ◽  
Experimental Values

The intensity profile of the X-ray reflection from a crystalline material is related to the lattice disorder and the distribution of crystal sizes through its Fourier cosine coefficients. However, existing methods of obtaining these structural parameters from the coefficients require more than one order of reflection and this is seldom available with polymer fibres. They also rely heavily on the low-order harmonics which are those determined with least accuracy. The development and testing of a method which overcomes this weakness and which is suitable for use with a single order is described. The coefficients are calculated for a model with paracrystalline disorder and an assumed distribution of crystal sizes and the parameters describing this model are refined to minimize the discrepancy between the calculated and experimental values of the coefficients. Provided the distribution of lengths is asymmetric this discrepancy is no greater than would be expected from experimental error and so the assumed model cannot be rejected on the evidence available. Since a range of model parameters all gave equally good agreement with experiment, it was not possible with a single order to obtain a well defined set of values. Diffraction patterns displaying two orders had been chosen and results from the second order were consistent with the first, only a narrow range satisfying both simultaneously. The method was further developed by calculating the intensity profile from the harmonics and using this in the refinement. There was no advantage over using harmonics; indeed, on occasions the refinement algorithm was unstable producing unreliable results.

X-ray diffraction patterns for BaR2PdO5 (R=Nd, Sm, Eu, and Gd)

1996 ◽  
Vol 11 (1) ◽  
pp. 9-12
Author(s):  
W. Wong-Ng
Keyword(s):  
Materials Characterization ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
The Eu

Calculated patterns for the BaR2PdO5 series, in which X is Pd and R=Nd, Sm, Eu, or Gd, have been prepared for materials characterization until experimental patterns can be determined. These compounds are isostructural to the superconductor related “brown phases” BaLa2CuO5 and BaNd2CuO5, which are tetragonal with space group P4/mbm, Z=4. The cell parameters of the Eu and Gd compounds were derived from the La and Nd analogs. The calculated patterns of these four compounds compared well to an experimental pattern of BaNd2CuO5.

Synthesis and Properties of Sb Layered Te/Cd Stack Prepared by Elemental Stack Method

2012 ◽  
Vol 488-489 ◽  
pp. 76-81 ◽  
Author(s):  
Subramani Shanmugan ◽  
Mutharasu Devarajan ◽  
Kamarulazizi Ibrahim
Keyword(s):  
Thin Films ◽  
Chemical Composition ◽  
Surface Morphology ◽  
Shape Analysis ◽  
Structural Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Electrical Studies ◽  
Sb Doping ◽  
Elemental Layer

Sb layered Te/Cd thin films have been prepared by using Stacked Elemental Layer (SEL) method. The presence of mixed phases (CdTe and Sb2Te3) in the films was confirmed by the x-ray diffraction technique. The calculated structural parameters demonstrated the feasibility of Sb doping via SEL method. The topographical and electrical studies of the synthesized thin films depicted the influence of Sb on both surface morphology and conductivity. The values of conductivity of the annealed films were in between 2 x 10-3 and 175 x 10-2 Scm-2. A desired chemical composition of films was confirmed from spectrum shape analysis using energy dispersive x-ray.

Synthesis and properties of double gadolinium tellurites

2021 ◽  
Vol 103 (3) ◽  
pp. 67-73
Author(s):  
A.A. Toibek ◽  
◽  
K.T. Rustembekov ◽  
D.A. Kaikenov ◽  
M. Stoev ◽  
...  
Keyword(s):  
Phase Analysis ◽  
Solid Phase ◽  
Heat Capacities ◽  
Ceramic Technology ◽  
Phase Method ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Temperature Range ◽  
Diffraction Patterns

For the first time, double gadolinium tellurites of the composition GdMIITeO4.5 (MII — Sr, Ba) were synthesized by the solid-phase method. The solid-phase synthesis of samples was carried out from decrepitated gadolinium (III) and tellurium (IV) oxides, strontium, and barium carbonates according to the standard ceramic technology. The synthesis was carried out in the temperature range of 800-1100 °C. The samples obtained were confirmed by X-ray phase analysis. X-ray phase analysis was carried out on an Empyrean instrument in the XRDML Pananalitical format. The intensity of the diffraction maxima was estimated on a 100-point scale. X-ray diffraction patterns indexing of the powder of gadolinium tellurites — alkaline earth metals studied were carried out by the homology method. The reliability and correctness of the results of indexing the X-ray diffraction patterns are confirmed by the good agreement between the experimental and calculated values of the interplanar distances (d) and the agreement between the values of the X-ray and pycnometric densities. It was found that compounds GdSrTeO4.5 and GdBaTeO4.5 crystallize in the monoclinic system and have the unit cell parameters, namely GdSrTeO4.5 — a = 12.7610, b = 10.4289, c = 8.6235 Å, V° = 1141.83 Å3, β = 95.77°, Z = 5, ρrent. = 3.22, ρpikn. = (3.10±0.09) g/cm3; GdBaTeO4.5 — a = 15.7272, b = 15.8351, c = 7.1393 Å, V° = 1769.72 Å3, β = 95.53°, Z = 8, ρrent = 3.71, ρpick = (3.61±0.10) g/cm3. Using the Landiya method, the standard heat capacities of the compounds were estimated from the calculated values of the standard entropies, and the temperature dependences of the heat capacities of the gadolinium tellurites synthesized were determined in the temperature range of 298–850 K.

scholarly journals Bi3+ and Eu3+ Activated Luminescent Behaviors in Non-Stoichiometric LaO0.65F1.7 Structure

Materials ◽  
2020 ◽  
Vol 13 (10) ◽  
pp. 2326
Author(s):  
Sungjun Yang ◽  
Sangmoon Park
Keyword(s):  
Optical Materials ◽  
Emission Spectra ◽  
Lattice Energy ◽  
Host Lattice ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
Cation Sites

Optical materials composed of La1-p-qBipEuqO0.65F1.7 (p = 0.001–0.05, q = 0–0.1) were prepared via a solid-state reaction using La(Bi,Eu)2O3 and NH4F precursors at 1050 °C for two hours. X-ray diffraction patterns of the phosphors were obtained permitting the calculation of unit-cell parameters. The two La3+ cation sites were clearly distinguished by exploiting the photoluminescence excitation and emission spectra through Bi3+ and Eu3+ transitions in the non-stoichiometric host lattice. Energy transfer from Bi3+ to Eu3+ upon excitation with 286 nm radiation and its mechanism in the Bi3+- and Eu3+-doped host structures is discussed. The desired Commission Internationale de l’Eclairage values, including emissions in blue-green, white, and red wavelength regions, were obtained from the Bi3+- and Eu3+-doped LaO0.65F1.7 phosphors.

scholarly journals Zeolite Adsorption of Chloride from a Synthetic Alkali-Activated Cement Pore Solution

Materials ◽  
2019 ◽  
Vol 12 (12) ◽  
pp. 2019 ◽  
Author(s):  
Jorge Osio-Norgaard ◽  
Wil V. Srubar
Keyword(s):  
Chemical Composition ◽  
Pore Solution ◽  
X Ray Diffraction ◽  
X Ray ◽  
Elemental Chlorine ◽  
Cage Size ◽  
Synthetic Zeolites ◽  
Diffraction Patterns ◽  
Alkali Activated ◽  
Alkali Activated Cement

This work presents experimental evidence that confirms the potential for two specific zeolites, namely chabazite and faujasite (with a cage size ~2–13 Å), to adsorb small amounts of chloride from a synthetic alkali-activated cement (AAC) pore solution. Four synthetic zeolites were first exposed to a chlorinated AAC pore solution, two faujasite zeolites (i.e., FAU, X-13), chabazite (i.e., SSZ-13), and sodium-stabilized mordenite (i.e., Na-Mordenite). The mineralogy and chemical composition were subsequently investigated via X-ray diffraction (XRD) and both energy- and wavelength-dispersive X-ray spectroscopy (WDS), respectively. Upon exposure to a chlorinated AAC pore solution, FAU and SSZ-13 displayed changes to their diffraction patterns (i.e., peak shifting and broadening), characteristic of ion entrapment within zeolitic aluminosilicate frameworks. Elemental mapping with WDS confirmed the presence of small amounts of elemental chlorine. Results indicate that the chloride-bearing capacity of zeolites is likely dependent on both microstructural features (e.g., cage sizes) and chemical composition.

scholarly journals Crystallization and preliminary X-ray diffraction analysis of human DNA primase

2014 ◽  
Vol 70 (2) ◽  
pp. 206-210 ◽  
Author(s):  
Andrey G. Baranovskiy ◽  
Jianyou Gu ◽  
Nigar D. Babayeva ◽  
Vinod B. Agarkar ◽  
Yoshiaki Suwa ◽  
...  
Keyword(s):  
Active Site ◽  
Large Subunit ◽  
Structural Studies ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Human Dna ◽  
Structural Details

Human primase synthesizes RNA primers and transfers them to the active site of Pol α with subsequent extension with dNTPs. Human primase is a heterodimer of two subunits: a small catalytic subunit (p49) and a large subunit (p58). The structural details of the initiation and elongation steps of primer synthesis, as well as primer length counting, are not known. To address these questions, structural studies of human primase were initiated. Two types of crystals were obtained. The best diffracting crystals belonged to space groupP1, with unit-cell parametersa= 86.2,b= 88.9,c= 94.68 Å, α = 93.82, β = 96.57, γ = 111.72°, and contained two heterodimers of full-length p49 and p59 subunits in the asymmetric unit.

Structure analysis of CaTi1−xSnxO3 (x = 0.0–1.0) solid solutions

2014 ◽  
Vol 29 (3) ◽  
pp. 254-259 ◽  
Author(s):  
Naoki Takani ◽  
Hisanori Yamane
Keyword(s):  
Solid State ◽  
Solid Solutions ◽  
Solid State Reaction ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Patterns ◽  
Perovskite Type ◽  
Perovskite Type Structure

CaTi1−xSnxO3 (x = 0.0–1.0) solid solutions were prepared by solid-state reaction at 1450 °C. Rietveld refinement of their powder X-ray diffraction patterns revealed that all the solid solutions crystallized in orthorhombic cells with the perovskite-type structure, the space group Pbnm. The refined unit-cell parameters linearly increased with nominal tin contents x.

Unit cell dimensions of the hydrated aluminium phosphate–sulphate minerals sanjuanite, kribergite, and hotsonite

1989 ◽  
Vol 53 (371) ◽  
pp. 385-386 ◽  
Author(s):  
H. De Bruiyn ◽  
G. J. Beukes ◽  
W. A. Van Der Westhuizen ◽  
E. A. W. Tordiffe
Keyword(s):  
Unit Cell ◽  
X Ray Diffraction ◽  
Aluminium Phosphate ◽  
Powder Diffraction File ◽  
Cell Parameters ◽  
Cell Dimensions ◽  
Unit Cells ◽  
Diffraction Patterns ◽  
Unit Cell Dimensions ◽  
Hydrated Aluminium

AT the time when the hydrated aluminium phosphate-sulphate hotsonite (Beukes et al., 1984a) and its equally rare relative zaherite (Beukes et al., 1984b; De Bruiyn et al., 1985) were discovered near Pofadder, South Africa, very little was known about the unit cells of the other two hydrated aluminium phosphate-sulphate minerals sanjuanite and kribergite, originally described by De Abeledo et al. (1968) from Argentina and Sweden, respectively. Although the Powder Diffraction file (PDF) contains the X-ray diffraction patterns for sanjuanite and kribergite (PDF 20-47 and 20-48 respectively), they had not been indexed nor have their unit cell parameters been calculated thus far.

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