The crystal structure of LiNH2 was reinvestigated using powder neutron diffraction with high sensitivity. The compound crystallizes in the tetragonal space group I4 with lattice parameters α = 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.
J. Yang et al., "Crystal and Electronic Structures of LiNH₂," Applied Physics Letters, vol. 88, American Institute of Physics (AIP), Jan 2006.
The definitive version is available at https://doi.org/10.1063/1.2163258
Materials Science and Engineering
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© 2006 American Institute of Physics (AIP), All rights reserved.
01 Jan 2006