Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH3NH3by Neutron Diffraction

1999 ◽  
Vol 121 (27) ◽  
pp. 6337-6343 ◽  
Author(s):  
Wim T. Klooster ◽  
Thomas F. Koetzle ◽  
Per E. M. Siegbahn ◽  
Thomas B. Richardson ◽  
Robert H. Crabtree
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Dihydrogen Bond

A neutron diffraction study of hydrogen bonding in the deuterium (hydrogen) L-arginine phosphate monohydrate

1997 ◽  
Vol 212 (3) ◽  
Author(s):  
Z. Cheng ◽  
Y. Cheng ◽  
L. Guo ◽  
D. Xu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Neutron Diffraction ◽  
Diffraction Study ◽  
Title Compound ◽  
Neutron Diffraction Study ◽  
Chemical Formula

AbstractThe crystal structure of the title compound D(H)LAP with chemical formula (D

Use of Neutron Diffraction for Describing Texture of Isostatically-Pressed Molybdite Powders

2005 ◽  
Vol 105 ◽  
pp. 83-88 ◽  
Author(s):  
H. Sitepu ◽  
Heinz Günter Brokmeier
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Powder Diffraction ◽  
Quantitative Description ◽  
Neutron Powder Diffraction ◽  
Powder Diffraction Data ◽  
Neutron Powder Diffraction Data ◽  
Pole Figures ◽  
Diffraction Patterns ◽  
Excellent Tool

The modelling and/or describing of texture (i.e. preferred crystallographic orientation (PO)) is of critical importance in powder diffraction analysis - for structural study and phase composition. In the present study, the GSAS Rietveld refinement with generalized spherical harmonic (GSH) was used for describing isostatically-pressed molybdite powders neutron powder diffraction data collected in the ILL D1A instrument. The results showed that for texture in a single ND data of molybdite the reasonable crystal structure parameters may be obtained when applying corrections to intensities using the GSH description. Furthermore, the WIMV method was used to extract the texture description directly from a simultaneous refinement with 1368 whole neutron diffraction patterns taken from the sample held in a variety of orientations in the ILL D1B texture goniometer. The results provided a quantitative description of the texture refined simultaneously with the crystal structure. Finally, the (002) molybdite pole-figures were measured using the GKSS TEX2 texture goniometer. The results showed that neutron diffraction is an excellent tool to investigate the texture in molybdite.

X-ray and neutron diffraction study of the defect crystal structure of the as-grown nonstoichiometric phase Y0.715Ca0.285F2.715

2013 ◽  
Vol 58 (4) ◽  
pp. 575-585 ◽  
Author(s):  
N. B. Bolotina ◽  
A. I. Kalyukanov ◽  
T. S. Chernaya ◽  
I. A. Verin ◽  
I. I. Buchinskaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Diffraction Study ◽  
Neutron Diffraction Study ◽  
Nonstoichiometric Phase ◽  
X Ray ◽  
Defect Crystal

scholarly journals Temperature Dependence of Electrical Properties and Crystal Structure of 0.29Pb(In1/2Nb1/2)O3–0.44Pb(Mg1/3Nb2/3)O3–0.27PbTiO3Single Crystals

2013 ◽  
Vol 2013 ◽  
pp. 1-5
Author(s):  
Qian Li ◽  
Yun Liu ◽  
Andrew Studer ◽  
Zhenrong Li ◽  
Ray Withers ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
Electrical Properties ◽  
Dielectric Permittivity ◽  
Neutron Diffraction ◽  
Electrical Measurement ◽  
Temperature Dependent ◽  
Electromechanical Properties ◽  
Polar Order

We characterized the temperature dependent (~25–200°C) electromechanical properties and crystal structure of Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3single crystals usingin situelectrical measurement and neutron diffraction techniques. The results show that the poled crystal experiences an addition phase transition around 120°C whereas such a transition is absent in the unpoled crystal. It is also found that the polar order persists above the maximum dielectric permittivity temperature at which the crystal shows a well-defined antiferroelectric behavior. The changes in the electrical properties and underlying crystal structure are discussed in the paper.

scholarly journals Pressure-cooking of explosives—the crystal structure of ε-RDX as determined by X-ray and neutron diffraction

2010 ◽  
Vol 46 (31) ◽  
pp. 5662 ◽  
Author(s):  
David I. A. Millar ◽  
Iain D. H. Oswald ◽  
Christopher Barry ◽  
Duncan J. Francis ◽  
William G. Marshall ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Pressure Cooking ◽  
X Ray

Crystal structure determination by powder neutron diffraction at the spallation neutron source, ISIS

Nature ◽  
1986 ◽  
Vol 320 (6057) ◽  
pp. 46-48 ◽  
Author(s):  
A. K. Cheetham ◽  
W. I. F. David ◽  
M. M. Eddy ◽  
R. J. B. Jakeman ◽  
M. W. Johnson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Neutron Source ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Spallation Neutron Source ◽  
Powder Neutron Diffraction

scholarly journals Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2

2007 ◽  
Vol 63 (6) ◽  
pp. 828-835 ◽  
Author(s):  
Dieter Schwarzenbach ◽  
Henrik Birkedal ◽  
Marc Hostettler ◽  
Peter Fischer
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Powder Diffraction ◽  
Soft Mode ◽  
Layer Structure ◽  
Neutron Powder Diffraction ◽  
Force Constants ◽  
Quantum Oscillator ◽  
Thermal Displacement ◽  
Tetrahedral Layer

The structure of, and anisotropic thermal motions in, the red semiconductor tetrahedral layer structure of HgI2 have been studied with neutron powder diffraction as a function of temperature from 10 to 293 K. Average thermal displacement parameters U eq of the two atoms are comparable in size at 10 K, but U eq(Hg) increases considerably faster with temperature than U eq(I), the Hg—I bond being highly non-rigid. The anisotropic displacement tensor U (I) is strongly anisotropic with one term about twice as large as the others, while U (Hg) is nearly isotropic. All displacement tensor elements, except U 22(I), increase faster with temperature than harmonic quantum oscillator curves indicating a softening of the isolated-atom potentials at large amplitudes. A lattice dynamical model provides arguments that the anisotropic thermal motions of I are dominated by a soft mode with a wavevector at the [½ ½ 0] boundary of the Brillouin zone consisting essentially of coupled librations of the HgI4 tetrahedra, and by translations of the entire layer. The large vibration amplitudes of Hg suggest weak Hg–I force constants compared with the I–I force constants, allowing Hg to move quite freely inside the tetrahedra. The libration mode induces dynamic deformations of the Hg—I bond with twice its frequency. This provides a mechanism for the anharmonicity and may explain the lightening of the color from red to orange upon cooling at ca 80 K.

scholarly journals Crystal structure analysis of LiN(DxH1-x)4SO4by neutron diffraction

2014 ◽  
Vol 70 (a1) ◽  
pp. C1703-C1703
Author(s):  
Shin Ae Kim ◽  
Chang-Hee Lee
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Diffraction Method ◽  
Crystal Structure Analysis ◽  
Ferroelectric Materials ◽  
Lattice Parameters ◽  
Least Square ◽  
Intensity Data ◽  
Hydrogen Atoms ◽  
Neutron Intensity

The crystal structure of Li(ND4)SO4 was analysed by neutron diffraction method. The crystal is a partially deuterated Li(NH4)SO4 and one of the ferroelectric materials with hydrogen atoms. The crystal is orthorhombic at room temperature with lattice parameters of a=5.2773(5) Å, b=9.124(2) Å, c=8.772(1) Å and Z=4. Neutron intensity data were collected on the Four-Circle Diffractometer (FCD) at HANARO in Korea Atomic Energy Research Institute. The structure was refined by full-matrix least-square to final R value of 0.049 for 745 observed reflections by neutron diffraction. All atomic positions of four hydrogen atoms at NH4 and the occupation factors of D and H were refined. From these results we obtained the average chemical structure of this sample, LiND3.05H0.95SO4. Five years later, neutron intensity data were collected and analysed once more with same crystal. The crystal is orthorhombic but with different lattice parameters, or hexagonal. We will report and discuss these results in this presentation.

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