The Use of Single‐Crystal Neutron Diffraction Data for Crystal Structure Determination

1951 ◽  
Vol 19 (11) ◽  
pp. 1416-1418 ◽  
Author(s):  
S. W. Peterson ◽  
Henri A. Levy
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Neutron Diffraction Data

scholarly journals Low-temperature crystal structure of the unconventional spin-triplet superconductor UTe2 from single-crystal neutron diffraction

2020 ◽  
Vol 76 (1) ◽  
pp. 137-143 ◽  
Author(s):  
Vladimir Hutanu ◽  
Hao Deng ◽  
Sheng Ran ◽  
Wesley T. Fuhrman ◽  
Henrik Thoma ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Linear Thermal Expansion ◽  
The Body ◽  
Superconducting Transition ◽  
Neutron Diffraction Data ◽  
Spin Triplet

The crystal structure of a new superconductor UTe2 has been investigated using single-crystal neutron diffraction for the first time at the low temperature (LT) of 2.7 K, just above the superconducting transition temperature of ∼1.6 K, in order to clarify whether the orthorhombic structure of type Immm (No. 71), reported for the room-temperature (RT) structure persists down to the superconducting phase and can be considered as a parent symmetry for the development of spin-triplet superconductivity. In contrast to the previously reported phase transition at about 100 K [Stöwe (1996). J. Solid State Chem. 127, 202–210], our high-precision LT neutron diffraction data show that the body-centred RT symmetry is indeed maintained down to 2.7 K. No sign of a structural change from RT down to 2.7 K was observed. The most significant change depending on temperature was observed for the U ion position and the U–U distance along the c direction, implying its potential importance as a magnetic interaction path. No magnetic order could be deduced from the neutron diffraction data refinement at 2.7 K, consistent with bulk magnetometry. Assuming normal thermal evolution of the lattice parameters, moderately large linear thermal expansion coefficients of about α = 2.8 (7) × 10−5 K−1 are estimated.

Crystal structure of aquabis(dimethylglyoximato)nitrocobalt(III) based on neutron diffraction data

1999 ◽  
Vol 214 (1) ◽  
Author(s):  
U. Englert ◽  
G. Heger ◽  
E. Kümmerle ◽  
R. Wang
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Neutron Diffraction Data ◽  
X Ray

AbstractSingle crystal neutron diffraction confirmed previously reported X-ray results: Co(Hdmg)

Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction

2007 ◽  
Vol 63 (3) ◽  
pp. 426-432 ◽  
Author(s):  
Mark T. Weller ◽  
Paul F. Henry ◽  
Mark E. Light
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Determination ◽  
Neutron Diffraction Data ◽  
Data Set ◽  
X Ray ◽  
Neutron Diffractometer ◽  
Powder Neutron Diffraction

The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.

Fibre Diffraction and Whole Powder Pattern Fitting in Polymers

2017 ◽  
pp. 1-37
Author(s):  
Thejas Urs G. ◽  
R. Somashekar
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Fibrous Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Axis Parallel ◽  
Fibre Diffraction

Crystal structure determination using a single crystal of any material has become a routine exercise. However in the case of fibres, the micro-crystallites are randomly arranged with their axis parallel to the fibre axis giving rise to poor reflections which are due to diffuse scattering, crystal structure determination is not possible. Hence crystal structure determination using poor fibre diffraction data is a challenging one. Model based correlations of X-ray diffraction data from fibrous materials are extensively discussed in a book by Fraser and MacRue(1973). The crux of the problem in fibre diffraction analysis is that the number of X-ray diffraction data is less than what could have been obtained for a single crystal. This aspect has limited the use of existing well developed crystallographic method such as Fourier synthesis of electron density or least squares refinement of atomic parameters.

Crystal Structure Determination of Glycerol-Containing Lipids from Electron Diffraction Data. Use of Analog Compounds Based upon Configurational Isomers of Cyclopentane-1, 2, 3-TRIOL

1977 ◽  
Vol 35 ◽  
pp. 24-25
Author(s):  
Douglas L. Dorset ◽  
Anthony J. Hancock
Keyword(s):  
Crystal Structure ◽  
Electron Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Surface ◽  
Coherent Scattering ◽  
Crystal Structure Determination ◽  
Electron Diffraction Data ◽  
Polar Group ◽  
Axis Orientation

Lipids containing long polymethylene chains were among the first compounds subjected to electron diffraction structure analysis. It was only recently realized, however, that various distortions of thin lipid microcrystal plates, e.g. bends, polar group and methyl end plane disorders, etc. (1-3), restrict coherent scattering to the methylene subcell alone, particularly if undistorted molecular layers have well-defined end planes. Thus, ab initio crystal structure determination on a given single uncharacterized natural lipid using electron diffraction data can only hope to identify the subcell packing and the chain axis orientation with respect to the crystal surface. In lipids based on glycerol, for example, conformations of long chains and polar groups about the C-C bonds of this moiety still would remain unknown.One possible means of surmounting this difficulty is to investigate structural analogs of the material of interest in conjunction with the natural compound itself. Suitable analogs to the glycerol lipids are compounds based on the three configurational isomers of cyclopentane-1,2,3-triol shown in Fig. 1, in which three rotameric forms of the natural glycerol derivatives are fixed by the ring structure (4-7).

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
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