Experimental charge density of LiBD4 from maximum entropy method

• Published in: Physical Review B, vol. 83, num. 6, p. 064107
• Publication date: 2011

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).

Keywords: Hydrogen-Storage Materials ; Electron-Density ; Powder Diffraction ; Crystal-Structure ; Complex Hydrides ; Borohydride ; Reliability ; Decomposition ; Disorder ; Libh4

Reference

• EPFL-ARTICLE-171716
• doi:10.1103/PhysRevB.83.064107
• View record in Web of Science

Record created on 2011-12-16, modified on 2017-05-12