scholarly journals Combining wavelets with statistical inference to map the mineralogical composition of pedological features from synchrotron X-ray diffraction data

2020 ◽  
Vol 2 (7) ◽  
Author(s):  
Claude Manté ◽  
Daniel Borschneck ◽  
Cristian Mocuta ◽  
Romain van den Bogaert ◽  
David Montagne ◽  
...  
Keyword(s):  
Statistical Inference ◽  
Diffraction Data ◽  
Mineralogical Composition ◽  
X Ray Diffraction ◽  
X Ray

Statistical Inference, Size Distributions and Peak Broadening in Finite Crystals

1987 ◽  
Vol 2 (4) ◽  
pp. 220-224 ◽  
Author(s):  
A. G. Alvarez ◽  
R. D. Bonetto ◽  
D. M. A. Guérin ◽  
A. Plastino ◽  
L. Rebollo Neira
Keyword(s):  
Information Theory ◽  
Statistical Inference ◽  
Diffraction Data ◽  
Crystal Size ◽  
The Other ◽  
Size Distributions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Size Distributions ◽  
Peak Broadening

AbstractCalculations of crystal size distributions in oriented clays (montmorillonite and kaolinite) are carried out utilizing X-ray diffraction data together with a method based on information theory. Two different procedures for dealing with the available data are compared. One of them involves some points of the corresponding spectrum, the other correlates the data by means of their moments.

scholarly journals High-pressure synthesis and crystal structure of the mixed-cation borate Ga4In4B15O33(OH)3

2019 ◽  
Vol 74 (4) ◽  
pp. 357-363
Author(s):  
Daniela Vitzthum ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Temperature ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Mixed Cation ◽  
High Pressure High Temperature ◽  
Pressure Synthesis

AbstractThe mixed cation triel borate Ga4In4B15O33(OH)3 was synthesized in a Walker-type multianvil apparatus at high-pressure/high-temperature conditions of 12.5 GPa and 1300°C. Although the product could not be reproduced in further experiments, its crystal structure could be reliably determined via single-crystal X-ray diffraction data. Ga4In4B15O33(OH)3 crystallizes in the tetragonal space group I41/a (origin choice 2) with the lattice parameters a = 11.382(2), c = 15.244(2) Å, and V = 1974.9(4) Å3. The structure of the quaternary triel borate consists of a complex network of BO4 tetrahedra, edge-sharing InO6 octahedra in dinuclear units, and very dense edge-sharing GaO6 octahedra in tetranuclear units.

Crystallization and preliminary x-ray diffraction data of the cryptomonad biliprotein phycocyanin-645 from a Chroomonas spec.

1984 ◽  
Vol 140 (2-3) ◽  
pp. 202-205 ◽  
Author(s):  
Walter Morisset ◽  
Werner Wehrmeyer ◽  
Tilman Schirmer ◽  
Wolfram Bode
Keyword(s):  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Diffraction Data ◽  
Molecular Crystals ◽  
Low Frequency ◽  
X Ray Diffraction ◽  
X Ray ◽  
Efficient Approach

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...

Single-crystal investigation of Ce5AgxGe4−x (x = 0.1−1.08) with Sm5Ge4 type

2020 ◽  
Vol 75 (8) ◽  
pp. 765-768
Author(s):  
Bohdana Belan ◽  
Dorota Kowalska ◽  
Mariya Dzevenko ◽  
Mykola Manyako ◽  
Roman Gladyshevskii
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Binary Compound ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

AbstractThe crystal structure of the phase Ce5AgxGe4−x (x = 0.1−1.08) has been determined using single-crystal X-ray diffraction data for Ce5Ag0.1Ge3.9. This phase is isotypic with Sm5Ge4: space group Pnma (No. 62), Pearson code oP36, Z = 4, a = 7.9632(2), b = 15.2693(5), c = 8.0803(2) Å; R1 = 0.0261, wR2 = 0.0460, 1428 F2 values and 48 variables. The two crystallographic positions 8d and 4c show Ge/Ag mixing, leading to a slight increase in the lattice parameters as compared to those of the pure binary compound Ce5Ge4.

Sedimentary Clays as Geopolymer Precursor

2018 ◽  
Vol 39 ◽  
pp. 97-111
Author(s):  
F. Mostefa ◽  
Nasr Eddine Bouhamou ◽  
H.A. Mesbah ◽  
Salima Aggoun ◽  
D. Mekhatria
Keyword(s):  
Sodium Hydroxide ◽  
Mineralogical Composition ◽  
Cementitious Materials ◽  
Raw Material ◽  
X Ray Diffraction ◽  
Calcination Time ◽  
Calorimetric Analysis ◽  
X Ray ◽  
Before And After ◽  
Mechanical Performances

This work aims to study the feasibility of making a geopolymer cement based on dredged sediments, from the Fergoug dam (Algeria) and to evaluate their construction potential particularly interesting in the field of special cementitious materials. These sediments due to their mineralogical composition as aluminosilicates; are materials that can be used after heat treatment. Sedimentary clays were characterized before and after calcination by X-ray diffraction, ATG / ATD, spectroscopy (FTIR) and XRF analysis. The calcination was carried out on the raw material sieved at 80 μm for a temperature of 750 ° C, for 3.4 and 5 hours. The reactivity of the calcined products was measured using isothermal calorimetric analysis (DSC) on pastes prepared by mixing an alkaline solution of sodium hydroxide (NaOH) 8 M in an amount allowing to have a Na / Al ratio close to 1 (1: 1). Also, cubic mortar samples were prepared with a ratio L / S: 0.8, sealed and cured for 24 hours at 60 ° C and then at room temperature until the day they were submited to mechanical testing. to check the extent of geopolymerization. The results obtained allowed to optimize the calcination time of 5 hours for a better reactivity of these sediments, and a concentration of 8M of sodium hydroxide and more suitable to have the best mechanical performances.

The modulated structure of Bi2Sr3−xCaxCu2O8: A commensurate model from single crystal X-ray diffraction data

1989 ◽  
Vol 161 (5-6) ◽  
pp. 598-606 ◽  
Author(s):  
G. Calestani ◽  
C. Rizzoli ◽  
M.G. Francesconi ◽  
G.D. Andreetti
Keyword(s):  
Single Crystal ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Modulated Structure ◽  
X Ray

scholarly journals Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH4)3HfF7 and (NH4)3Ti(O2)F5

2017 ◽  
Vol 73 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Anatoly A. Udovenko ◽  
Alexander A. Karabtsov ◽  
Natalia M. Laptash
Keyword(s):  
Single Crystal ◽  
Electron Density ◽  
Diffraction Data ◽  
Central Atom ◽  
X Ray Diffraction ◽  
Dynamic Nature ◽  
Orientational Disorder ◽  
High Quality ◽  
Structural Units ◽  
X Ray

A classical elpasolite-type structure is considered with respect to dynamically disordered ammonium fluoro-(oxofluoro-)metallates. Single-crystal X-ray diffraction data from high quality (NH4)3HfF7 and (NH4)3Ti(O2)F5 samples enabled the refinement of the ligand and cationic positions in the cubic Fm \bar 3 m (Z = 4) structure. Electron-density atomic profiles show that the ligand atoms are distributed in a mixed (split) position instead of 24e. One of the ammonium groups is disordered near 8c so that its central atom (N1) forms a tetrahedron with vertexes in 32f. However, a center of another group (N2) remains in the 4b site, whereas its H atoms (H2) occupy the 96k positions instead of 24e and, together with the H3 atom in the 32f position, they form eight spatial orientations of the ammonium group. It is a common feature of all ammonium fluoroelpasolites with orientational disorder of structural units of a dynamic nature.

The crystal structure of gypsum-II determined by single-crystal synchrotron X-ray diffraction data

2010 ◽  
Vol 95 (4) ◽  
pp. 655-658 ◽  
Author(s):  
S. Nazzareni ◽  
P. Comodi ◽  
L. Bindi ◽  
L. Dubrovinsky
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray
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