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research article

Experimental charge density of LiBD4 from maximum entropy method

Buchter, F.
•
Lodziana, Z.
•
Remhof, A.
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2011
Physical Review B

We report on maximum entropy method study of the experimental atomic and ionic charges of LiBD4 in its low-temperature orthorhombic phase. Synchrotron radiation x-ray powder diffraction data, neutron powder diffraction data, and density functional calculations were used. The atomic and ionic charges were determined for both experimental and theoretical results using the Bader analysis for atoms in molecules. The charge transfer from the Li cation to the BD4 anion is 0.86(+/- 9) e, which is in good agreement with the ab initio calculated value of 0.895 e. The experimental accuracy was determined considering the differences between results obtained for data collected at 10 and 90 K, different experimental setups (high-resolution diffractometer or image plate diffractometer), and different structural models used for the prior density distributions needed for accurate maximum entropy calculations (refined using only synchrotron radiation x-ray powder diffraction data or combined with neutron powder diffraction data).

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Type
research article
DOI
10.1103/PhysRevB.83.064107
Web of Science ID

WOS:000287584400006

Author(s)
Buchter, F.
Lodziana, Z.
Remhof, A.
Mauron, Ph.  
Friedrichs, O.
Borgschulte, A.
Zuettel, A.  
Filinchuk, Y.
Palatinus, L.  
Date Issued

2011

Published in
Physical Review B
Volume

83

Issue

6

Article Number

064107

Subjects

Hydrogen-Storage Materials

•

Electron-Density

•

Powder Diffraction

•

Crystal-Structure

•

Complex Hydrides

•

Borohydride

•

Reliability

•

Decomposition

•

Disorder

•

Libh4

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LMER  
LCR  
Available on Infoscience
December 16, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/74425
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