A Full-Trace Database for the Analysis of Clay Minerals

1994 ◽  
Vol 38 ◽  
pp. 117-125
Author(s):  
D. K. Smith ◽  
G. G. Johnson ◽  
R. Jenkins
Keyword(s):  
Crystallite Size ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Powder Diffraction ◽  
Powder Diffraction File ◽  
Oriented Sample ◽  
Small Crystallite Size ◽  
Clay Deposits ◽  
Extensive Collection ◽  
Small Crystallite

Abstract A file of digitized diffraction traces for clay minerals has been developed as a test for the usefulness of such traces in the analysis of clays and clay deposits. The kaolin, smectite, mica clay and chlorite groups are represented by patterns of the most common mineral species in the small crystallite size which is typical of their natural occurrences. Patterns are included for the oriented sample and for glycolated and heated samples when appropriate. This database may form a nucleus for an extensive collection of clay mineral traces in the same manner as the early Powder Diffraction File did for the modern PDE.

Volcanogenic clays in Jurassic and Cretaceous strata of England and the North Sea Basin

Clay Minerals ◽  
2000 ◽  
Vol 35 (1) ◽  
pp. 25-55 ◽  
Author(s):  
C. V. Jeans ◽  
D. S. Wray ◽  
R. J. Merriman ◽  
M. J. Fisher
Keyword(s):  
Clay Minerals ◽  
Clay Mineral ◽  
North Sea ◽  
Volcanic Ash ◽  
Hydrothermal Fluids ◽  
Mineral Deposits ◽  
The North ◽  
Clay Deposits ◽  
The North Sea ◽  
Thermal Doming

AbstractThe nature and origin of authigenic clay minerals and silicate cements in the Jurassic and Cretaceous sediments of England and the North Sea are discussed in relation to penecontemporaneous volcanism in and around the North Sea Basin. Evidence, including new REE data, suggests that the authigenic clay minerals represent the argillization of volcanic ash under varying diagenetic conditions, and that volcanic ash is a likely source for at least the early silicate cements in many sandstones. The nature and origin of smectite-rich, glauconite-rich, berthierine-rich and kaolin-rich volcanogenic clay mineral deposits are discussed. Two patterns of volcanogenic clay minerals facies are described. Pattern A is related to ash argillization in the non-marine and marine environments. Pattern B is developed by the argillization of ash concentrated in the sand and silt facies belts in the seas bordering ash-covered islands and massifs. It is associated with regression/ transgression cycles which may be related to thermal doming and associated volcanism, including the submarine release of hydrothermal fluids rich in Fe. The apparent paucity of volcanogenic clay deposits in the Jurasssic and Early Cretaceous sediments of the North Sea is discussed.

Thermodynamic stability of tetragonal zirconia nanocrystallites

2001 ◽  
Vol 16 (3) ◽  
pp. 666-669 ◽  
Author(s):  
Nae-Lih Wu ◽  
Ton-Fon Wu ◽  
Irene A. Rusakova
Keyword(s):  
Crystallite Size ◽  
Thermodynamic Stability ◽  
Strong Evidence ◽  
Tetragonal Zirconia ◽  
Thermal Treatments ◽  
Small Crystallite Size ◽  
20 Nm ◽  
Small Crystallite

The thermodynamic stability of tetragonal (t-) ZrO2 nanocrystallites below the bulk stability temperature 1200 °C was studied through specially synthesized crystallites that exhibited an extremely slow coarsening rate. The nanocrystallites were mechanically transformed to the monoclinic (m-) structure, and, because the crystallite size was kept below approximately 20 nm, the t-structure was completely recovered solely by thermal treatments between 900 and 1100 °C. These results gave strong evidence to the notion that, for sufficiently small crystallite size, nanocrystalline t-ZrO2 is not just kinetically metastable but can be truly thermodynamically more stable than the mpolymorph in air below 1200 °C.

Unit-Cell Dimensions of Two-Dimensionai Clay Minerals

1989 ◽  
Vol 4 (1) ◽  
pp. 19-20 ◽  
Author(s):  
Peter Bayliss
Keyword(s):  
Least Squares ◽  
Clay Minerals ◽  
Powder Diffraction ◽  
Unit Cell ◽  
Powder Diffraction File ◽  
Hexagonal System ◽  
Cell Dimensions ◽  
Mineral Powder ◽  
Unit Cell Dimensions ◽  
Layer Groups

AbstractThe unit cell dimensions of minerals in the smectite group, regular and random mixed-layer groups, and halloysite shown in the Mineral Powder Diffraction File (1986) have been refined by least-squares analysis in the hexagonal system with a primitive lattice with indices restricted to hk or 00l reflections. Trioctahedral minerals have larger a unit-cell dimensions than dioctahedral minerals.

Structural Characterization of Nanocrystalline Mo and W Carbide and Nitride Catalysts Produced by Co2 Laser Pyrolysis

1994 ◽  
Vol 368 ◽  
Author(s):  
Xiang-Xin Bi ◽  
K. Das Chowdhury ◽  
R. Ochoa ◽  
W. T. Lee ◽  
S. Bandow ◽  
...  
Keyword(s):  
Crystallite Size ◽  
Hexagonal Phase ◽  
Particle Surface ◽  
Transition Metal Carbide ◽  
Line Broadening ◽  
Small Crystallite Size ◽  
Laser Pyrolysis ◽  
Crystallite Sizes ◽  
Small Crystallite

ABSTRACTUsing both XRD and HRTEM lattice imaging, we have shown that CO2 laser pyrolysis (LP) produces nanoscale transition metal carbide and nitride catalysts, including cubic Mo2C, Mo2N, and W2N, which possess highly crystalline structures in their as-synthesized form In contrast, LP-produced W2C in its hexagonal phase is disordered. Clear lattice expansion, induced by the small crystallite size of the nanoparticles has been observed for LP-produced Mo2C particles, which have a typical crystallite size of 2 nm. No carbon coating was observed in HRTEM for LP-produced Mo2C particles. Furthermore, Mo=N and Mo=C bonding in Mo2N and Mo2C, respectively, were identified by an XPS measurement, which also reveals the presence of a thin oxide layer formed on the particle surface during the passivation process. Finally, the average crystallite sizes determined from HRTEM and XRD are in good agreement, indicating that the line broadening observed in XRD is due to the small crystallite size of the nanoparticles.

scholarly journals Crystallite size distribution of clay minerals from selected Serbian clay deposits

2006 ◽  
pp. 109-116 ◽  
Author(s):  
Vladimir Simic ◽  
Peter Uhlík
Keyword(s):  
Crystallite Size ◽  
Size Distribution ◽  
Clay Minerals ◽  
Thickness Distribution ◽  
Genetic Type ◽  
Clay Sample ◽  
Clay Deposits ◽  
Different Types ◽  
The Mean ◽  
Crystallite Thickness

The BWA (Bertaut-Warren-Averbach) technique for the measurement of the mean crystallite thickness and thickness distributions of phyllosilicates was applied to a set of kaolin and bentonite minerals. Six samples of kaolinitic clays, one sample of halloysite, and five bentonite samples from selected Serbian deposits were analyzed. These clays are of sedimentary volcano-sedimentary (diagenetic), and hydrothermal origin. Two different types of shape of thickness distribution were found - lognormal, typical for bentonite and halloysite, and polymodal, typical for kaolinite. The mean crystallite thickness (T BWA) seams to be influenced by the genetic type of the clay sample.

Crystal structure of pomalidomide Form I, C13H11N3O4

2021 ◽  
pp. 1-6
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Double Layers ◽  
Carbonyl Groups ◽  
Hydrogen Atoms ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Amine Hydrogen

The crystal structure of pomalidomide Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Pomalidomide Form I crystallizes in the space group P-1 (#2) with a = 7.04742(9), b = 7.89103(27), c = 11.3106(6) Å, α = 73.2499(13), β = 80.9198(9), γ = 88.5969(6)°, V = 594.618(8) Å3, and Z = 2. The crystal structure is characterized by the parallel stacking of planes parallel to the bc-plane. Hydrogen bonds link the molecules into double layers also parallel to the bc-plane. Each of the amine hydrogen atoms acts as a donor to a carbonyl group in an N–H⋯O hydrogen bond, but only two of the four carbonyl groups act as acceptors in such hydrogen bonds. Other carbonyl groups participate in C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

Crystal structure of tamsulosin hydrochloride, C20H29N2O5SCl

2021 ◽  
pp. 1-7
Author(s):  
Nilan V. Patel ◽  
Joseph T. Golab ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Powder Diffraction ◽  
Density Functional ◽  
Carbon Chain ◽  
Strong Hydrogen Bond ◽  
Powder Diffraction File ◽  
Ether Oxygen ◽  
Sulfonamide Group

The crystal structure of tamsulosin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Tamsulosin hydrochloride crystallizes in space group P21 (#4) with a = 7.62988(2), b = 9.27652(2), c = 31.84996(12) Å, β = 93.2221(2)°, V = 2250.734(7) Å3, and Z = 4. In the crystal structure, two arene rings are connected by a carbon chain oriented roughly parallel to the c-axis. The crystal structure is characterized by two slabs of tamsulosin hydrochloride molecules perpendicular to the c-axis. As expected, each of the hydrogens on the protonated nitrogen atoms makes a strong hydrogen bond to one of the chloride anions. The result is to link the cations and anions into columns along the b-axis. One hydrogen atom of each sulfonamide group also makes a hydrogen bond to a chloride anion. The other hydrogen atom of each sulfonamide group forms bifurcated hydrogen bonds to two ether oxygen atoms. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1415.

scholarly journals Crystal structure of pimecrolimus Form B, C43H68ClNO11

2021 ◽  
Vol 36 (1) ◽  
pp. 35-42
Author(s):  
Shivang Bhaskar ◽  
Joseph T. Golab ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Density Functional ◽  
Van Der Waals Interactions ◽  
Powder Diffraction File ◽  
X Ray ◽  
Weak Intermolecular Interactions ◽  
Significant Difference ◽  
Atomic Coordinates ◽  
Solid State Conformation

The crystal structure of pimecrolimus Form B has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Pimecrolimus crystallizes in the space group P21 (#4) with a = 15.28864(7), b = 13.31111(4), c = 10.95529(5) Å, β = 96.1542(3)°, V = 2216.649(9) Å3, and Z = 2. Although there are an intramolecular six-ring hydrogen bond and some larger chain and ring patterns, the crystal structure is dominated by van der Waals interactions. There is a significant difference between the conformation of the Rietveld-refined and the DFT-optimized structures in one portion of the macrocyclic ring. Although weak, intermolecular interactions are apparently important in determining the solid-state conformation. The powder pattern is included in the Powder Diffraction File™ (PDF®) as entry 00-066-1619. This study provides the atomic coordinates to be added to the PDF entry.

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