Determination of atomic site susceptibility tensors from neutron diffraction data on polycrystalline samples

2010 ◽  
Vol 22 (50) ◽  
pp. 502201 ◽  
Author(s):  
A Gukasov ◽  
P J Brown
Keyword(s):  
Neutron Diffraction ◽  
Diffraction Data ◽  
Neutron Diffraction Data ◽  
Atomic Site

Ab Initio Structure Determination of La34Mo8O75 Using Powder X-ray and Neutron Diffraction Data

2019 ◽  
Vol 19 (11) ◽  
pp. 6074-6081
Author(s):  
T. Dan Vu ◽  
Firas Krichen ◽  
Maud Barre ◽  
Sandrine Coste ◽  
Alain Jouanneaux ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Ab Initio ◽  
Diffraction Data ◽  
Structure Determination ◽  
Neutron Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure

Migration of the proton in the strong O—H...O hydrogen bond in urea–phosphoric acid (1/1)

2001 ◽  
Vol 57 (3) ◽  
pp. 435-439 ◽  
Author(s):  
Chick C. Wilson
Keyword(s):  
Hydrogen Bond ◽  
Data Collection ◽  
Neutron Diffraction ◽  
Phosphoric Acid ◽  
Diffraction Data ◽  
Accurate Determination ◽  
Neutron Diffraction Data ◽  
Crystal Data ◽  
Collection Method

The structure of urea–phosphoric acid is reported at a large number of temperatures in the range 150–335 K from neutron diffraction data collected using a novel multiple single-crystal data collection method. The work focuses on the behaviour of the H atom involved in the short strong O—H...O hydrogen bond in this material. The position of this atom is shown to vary significantly, by around 0.035  Å, as a function of temperature, becoming effectively centred at the highest temperatures studied. This result, only accessible due to the accurate determination of H-atom parameters by neutron diffraction, has implications for the potential governing the hydrogen bond.

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.

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