The Crystal Structure of LiND₂ and Mg(ND₂)₂.

Abstract

Structure D 2000The Crystal Structure of LiND2 and Mg(ND2)2. -The crystal structures of the title compounds are determined by high resolution powder neutron and synchrotron X-ray diffraction. LiND2 crystallizes in the tetragonal space group I4 with Z = 8. The Li + ions are tetrahedrally coordinated by four ions. Mg(ND2)2 crystallizes in the tetragonal space group I41/acd. The cation is again tetrahedrally coordinated by four amide ions. The metal amides LiNH2 and Mg(NH2)2 are compounds which may play important roles for designing new high-performance hydrogen storage materials. -(SOERBY*, M. H.; NAKAMURA, Y.; BRINKS, H. W.; ICHIKAWA, T.; HINO, S.; FUJII, H.; HAUBACK, B. C.; J.

Mechanochemistry and hydrogen storage properties of 2Li3N+Mg mixture

“…It can be seen that the peak intensity of Mg(NH 2 ) 2 decreases fast with the temperature increasing from 125°C, and the peak disappears at temperature of [200°C. While the peak intensity of Li 2 Mg 2 N 3 H 3 , Li 2 MgN 2 H 2 [38], and LiNH 2 [31] increases with the temperature increasing at the same …”

“…All refined data are provided in Table 1. The composite is mainly composed of Mg(NH 2 ) 2 (I4 1 /acd, 32 wt%) [31] and LiH (Fm 3m; 63 wt%). Minor phases of LiNH 2 (I 4; 3.8 wt%) [31], and Li 2 O (Fm 3m; 1.0 wt%) [32] are also detected.…”

“…The composite is mainly composed of Mg(NH 2 ) 2 (I4 1 /acd, 32 wt%) [31] and LiH (Fm 3m; 63 wt%). Minor phases of LiNH 2 (I 4; 3.8 wt%) [31], and Li 2 O (Fm 3m; 1.0 wt%) [32] are also detected. However, it is not clear whether Mg(NH 2 ) 2 is formed during either the RBM or the subsequent heat treatments processes.…”

Electronic structure, chemical bond and thermal stability of hydrogen absorber Li2MgN2H2

“…In all the calculations, the ultrasoft pseudopotential was applied and the energy cutoff was 340 eV. The total energies were calculated by self-consistence field with pulay mixing method [32] and corrected by basis states [33] . The convergence criteria for energy and displacement are 2×10 −6 ev/atom and 10 −3 Å, respectively.…”

The structural properties of amides and imides as hydrogen storage materials

“…Crystal structure/amides LiNH 2 (molecular weight: 22.96, H 2 content: 8.7 mass%) [25][26][27][28][29][30][31][32] Lithium amide LiNH 2 is a white ionic substance, which was first synthesized in 1894 [25]. LiNH 2 has been synthesized by heating molten Li at 200 C under an ammonia gas flow and recently by ball milling LiH under an ammonia gas atmosphere at room temperature [26]:…”