Experimental charge density of LiBDfrom maximum entropy method
Open Access
- 22 February 2011
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 83 (6)
- https://doi.org/10.1103/physrevb.83.064107
Abstract
We report on maximum entropy method study of the experimental atomic and ionic charges of LiBD${}_{4}$ 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 BD${}_{4}$ anion is $0.86(\ifmmode\pm\else\textpm\fi{}9)$ 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
Funding Information
- National Science Foundation
This publication has 37 references indexed in Scilit:
- Titanium and native defects in LiBH4and NaAlH4Journal of Physics: Condensed Matter, 2008
- Pressure-temperature phase diagram of: Synchrotron x-ray diffraction experiments and theoretical analysisPhysical Review B, 2008
- Disorder in the Crystal Structure of Cs2HgCl4 Studied by the Maximum Entropy MethodActa crystallographica Section B, Structural science, crystal engineering and materials, 1998
- Maximum Entropy and Bayesian Statistics in Crystallography: a Review of Practical ApplicationsActa Crystallographica Section A Foundations of Crystallography, 1996
- Experimental evidence for the existence of non-nuclear maxima in the electron-density distribution of metallic beryllium. A comparative study of the maximum entropy method and the multipole refinement methodActa crystallographica Section B, Structural science, crystal engineering and materials, 1995
- The maximum-entropy method in charge-density studies. II. General aspects of reliabilityActa Crystallographica Section A Foundations of Crystallography, 1994
- The maximum-entropy method in charge-density studies: aspects of reliabilityActa Crystallographica Section A Foundations of Crystallography, 1993
- Electron-density distribution from X-ray powder data by use of profile fits and the maximum-entropy methodJournal of Applied Crystallography, 1990
- Accurate structure analysis by the maximum-entropy methodActa Crystallographica Section A Foundations of Crystallography, 1990
- Information Theory and Statistical MechanicsPhysical Review B, 1957