Proton NMR Powder Pattern Lineshapes and Single Crystal Rotation Studies of Hydrogen Molybdenum Bronzes

1980 ◽  
pp. 385-390
Author(s):  
A. T. Nicol ◽  
D. Tinet ◽  
J. J. Fripiat
Keyword(s):  
Single Crystal ◽  
Proton Nmr ◽  
Powder Pattern ◽  
Crystal Rotation

Proton NMR of H 2 O in single crystal Li β and mixed β″ aluminas

1981 ◽  
Vol 5 ◽  
pp. 229-231 ◽  
Author(s):  
Lee J. Richter ◽  
Philip L. Kuhns ◽  
Mark S. Conradi
Keyword(s):  
Single Crystal ◽  
Proton Nmr

Indexing of multi-particle diffraction data in a high-pressure single-crystal diffraction experiment

2013 ◽  
Vol 46 (2) ◽  
pp. 387-390 ◽  
Author(s):  
Hui Li ◽  
Xiaodong Li ◽  
Meng He ◽  
Yanchun Li ◽  
Jing Liu ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
High Pressure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Reciprocal Lattice ◽  
Powder Pattern ◽  
Diffraction Experiment ◽  
Crystal Data ◽  
Single Crystal Diffraction

High-pressure single-crystal diffraction experiments often suffer from the crushing of single crystals due to the application of high pressure. Consequently, only diffraction data resulting from several particles in random orientations is available, which cannot be routinely indexed by commonly used methods designed for single-crystal data. A protocol is proposed to index such diffraction data. The techniques of powder pattern indexing are first used to propose the possible lattice parameters, and then a genetic algorithm is applied to determine the orientation of the reciprocal lattice for each of the particles. This protocol has been verified experimentally.

Numerical calculation of the crystal rotation effect on YBa2Cu3O7−x single crystal growth by the pulling method

1996 ◽  
Vol 11 (2) ◽  
pp. 288-295 ◽  
Author(s):  
Y. Namikawa ◽  
M. Egami ◽  
Y. Shiohara
Keyword(s):  
Crystal Growth ◽  
Single Crystal ◽  
Single Crystal Growth ◽  
Rotation Effect ◽  
Fluid System ◽  
Growth Interface ◽  
Crystal Rotation ◽  
Crystal Diameter ◽  
Rich Liquid ◽  
The Finite Difference Method

A series of numerical calculations of convection were performed for the YBa2Cu3O7−x (Y123) single crystal growth by the modified pulling method (Solute Rich Liquid Crystal Pulling method; SRL-CP method). The finite-difference method was used to calculate the steady state of the axisymmetric two-dimensional incompressible viscous fluid system. The effect of the crystal rotation on the flow pattern and the temperature distribution in the melt was studied. An increase of the crystal diameter and/or the crystal rotation rate increased the strength of the forced convection in the melt, and as a result, the temperature at the crystal growth interface increased. These results were consistent with the experimental results.

Cistulynes: Proton NMR and single-crystal x-ray evidence for structure and cation encapsulation in a rigid, molecular channel model system

1989 ◽  
Vol 30 (38) ◽  
pp. 5099-5102 ◽  
Author(s):  
Akio Nakano ◽  
Yi Li ◽  
Philippe Geoffroy ◽  
Minsook Kim ◽  
Jerry L. Atwood ◽  
...  
Keyword(s):  
Single Crystal ◽  
Channel Model ◽  
Proton Nmr ◽  
Model System ◽  
X Ray ◽  
Molecular Channel

Harmotome from Korsnäs, Finland

1967 ◽  
Vol 36 (279) ◽  
pp. 444-448 ◽  
Author(s):  
Th. G. Sahama ◽  
Martti Lehtinen
Keyword(s):  
Optical Properties ◽  
Chemical Composition ◽  
Single Crystal ◽  
Open Cavity ◽  
Powder Pattern ◽  
Crystal Data ◽  
X Ray

SummaryThis paper describes a harmotome from the Korsnäs mine in Finland, which occurs in the same open cavity as the yellow apophyllite previously reported in this journal. The harmotome is always twinned according to the morvenite and Marburg laws. Chemical composition, optical properties, X-ray powder pattern, and single crystal data are given.

Powder and single-crystal X-ray diffraction study of the structure of [Y(H2O)]2(C2O4)(CO3)2

2000 ◽  
Vol 56 (6) ◽  
pp. 998-1002 ◽  
Author(s):  
Thierry Bataille ◽  
Daniel Louër
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Direct Methods ◽  
Unit Cell ◽  
Powder Pattern ◽  
Orthorhombic Symmetry ◽  
Direction Parallel ◽  
Space Group

From powder pattern indexing it has been demonstrated that [Y(H2O)]2(C2O4)(CO3)2, yttrium oxalate carbonate, crystallizes with orthorhombic symmetry, space group C2221, a = 7.8177 (7), b = 14.943 (1), c = 9.4845 (7) Å, V = 1108.0 (1) Å3, Z = 4. This unit cell displays a doubling of the c parameter, arising from weak diffraction lines observed in the powder diffraction pattern, with respect to results reported in the literature. The crystal structure has been solved ab initio using direct methods from powder data and has been confirmed by additional single-crystal data collected with a CCD area detector. The overall crystal structure is similar for both unit cells, except that an alternation of the carbonate groups in the direction parallel to the screw axis is displayed in the larger cell, while with the suggested half unit cell (space group C2mm) the carbonate groups would show only one orientation. The unit-cell determination strategy from single-crystal diffraction, collected with Nonius CAD-4 and Nonius Kappa CCD diffractometers, is discussed with respect to the results extracted from the powder diffraction pattern. The study demonstrates the power and usefulness of the full trace of a powder pattern for the detection of subtle structure details.

Ab initio structure determination of interlayer expanded zeolites by single crystal rotation electron diffraction

2014 ◽  
Vol 43 (27) ◽  
pp. 10593-10601 ◽  
Author(s):  
Peng Guo ◽  
Leifeng Liu ◽  
Yifeng Yun ◽  
Jie Su ◽  
Wei Wan ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Single Crystal ◽  
Ab Initio ◽  
Diffraction Data ◽  
Structure Determination ◽  
Electron Diffraction Data ◽  
Crystal Rotation ◽  
Ab Initio Structure ◽  
Crystal Electron

Rotation electron diffraction (RED) combines the beam tilt and goniometer tilt to obtain single crystal electron diffraction data, which has been used forab initiostructure determination of interlayer expanded zeolites.

The polyoctahedral silsesquioxane (POSS) 1,3,5,7,9,11,13,15-octaphenylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane (octaphenyl-POSS)

2014 ◽  
Vol 70 (10) ◽  
pp. 971-974 ◽  
Author(s):  
Parameswara Rao Chinnam ◽  
Michael R. Gau ◽  
Joseph Schwab ◽  
Michael J. Zdilla ◽  
Stephanie L. Wunder
Keyword(s):  
Single Crystal ◽  
Bond Length ◽  
Single Crystals ◽  
Gas Phase ◽  
Solvent Free ◽  
Powder Pattern ◽  
Crystal Data ◽  
Bond Angles ◽  
Bond Lengths ◽  
Centrosymmetric Molecule

Solvent-free single crystals of 1,3,5,7,9,11,13,15-octaphenylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane (abbreviated as octaphenyl-POSS), C48H40O12Si8, were obtained by dehydration/condensation of the tetrol Si4O4(Ph)4(OH)4. The powder pattern generated from the single-crystal data matches well with the experimentally measured powder pattern of commercial octaphenyl-POSS. The geometry of the centrosymmetric molecule in the crystal was compared with that in the gas phase, and had shorter Si—O bond lengths and a broader range of Si—O—Si bond angles. The average Si—O bond length [1.621 (3) Å], and Si—O—Si and O—Si—O bond angles [149 (5) and 109 (1)°, respectively] were within the same range measured previously for octaphenyl-POSS solvates.

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