Title

Crystal and Electronic Structures of LiNH₂

Abstract

The crystal structure of LiNH2 was reinvestigated using powder neutron diffraction with high sensitivity. The compound crystallizes in the tetragonal space group I 4- with lattice parameters a=b=5.034 42 (24) Å, c=10.255 58 (52) Å. It is found that H atoms occupy 8g1(0.2429, 0.1285, 0.1910) and 8g2 (0.3840, 0.3512, 0.1278) sites. The bond lengths between the nearest nitrogen and hydrogen atoms are 0.986 and 0.942 Å, respectively. The bond angle between H-N-H is about 99.97°. These results are significantly different from those of previous experiments. The electronic structure was calculated according to the revised structural data. The calculated density of states and charge density distribution show strong ionic characteristics between the ionic Li+ cation and the covalent bonded [NH2] - anion. © 2006 American Institute of Physics.

Department(s)

Materials Science and Engineering

Second Department

Chemistry

Third Department

Physics

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2006 American Institute of Physics (AIP), All rights reserved.


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