Crystal and Electronic Structures of Li-N-H and Related Hydrogen Storage Materials

Author

Jinbo Yang
Qingsheng Cai
X. Wang
William B. Yelon, Missouri University of Science and TechnologyFollow
William Joseph James, Missouri University of Science and TechnologyFollow

Abstract

The crystal structures of LiNH 2, Li 2NH, and Li 4BN 3H 10 were reinvestigated using powder neutron diffraction with high sensitivity. The lattice parameters and atomic positions were determined using Rietveld refinement. It is found that the refined atomic positions of H and the bond distances of N-H are significantly different from previous reports. The electronic structures were calculated according to the revised structural data. The calculated density of states and charge density distribution show strong ionic interactions between the Li cations and the covalently bonded [NH 2] - and [BH 4] -1 anions, in accord with previous studies. © 2007 Materials Research Society.

Recommended Citation

J. Yang et al., "Crystal and Electronic Structures of Li-N-H and Related Hydrogen Storage Materials," Materials Research Society Symposium - Proceedings, Materials Research Society (MRS), Jan 2006.

Meeting Name

Materials Research Society Symposium Proceedings (2006, Boston, MA)

Department(s)

Physics

Second Department

Chemistry

Document Type

Article - Conference proceedings

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2006 Materials Research Society (MRS), All rights reserved.

Publication Date

01 Jan 2006