Lithium imide is an inorganic compound with the chemical formula Li 2 N H. This white solid can be formed by a reaction between lithium amide and lithium hydride. [1] The product is light-sensitive and can undergo disproportionation to lithium amide and …

亚氨基锂结构与 氧化锂 类似， 晶格常数 为504pm，密度1.48g/cm 3。 它能与很多含活泼氢的有机物反应，不溶于 苯 等有机溶剂 [1]。 此外，亚氨基锂还是一种有前途的 储氢材料。 ^ 张青莲. 《无机化学丛书》第一卷：稀有气体、氢、碱金属. 北京: 科学出版社. : P338. ISBN 7-03-002238-6.

Our study reveals that the ionic conductivity in Li2NH is greatly improved by the cation and anion ordering, which is a gradual process that is initiated by Li-filling in the LiNH2 lattice (forming nonstoichiometric Li1+xNH2−x) and sequentially forms the orthorhombic α-Li2NH (lower structural ordering) followed by the cubic β-Li2NH (higher ...

性质氨基化锂是一种无色透明有光泽的结晶体。相对密度1.178（17.5℃）。熔点380～400℃。在真空中加热至450℃时可分解放出氨气，并生成亚氨基锂。Li2NH在750～800℃分解为Li和NH3

2019年1月11日 · Our study reveals that the ionic conductivity in Li2NH is greatly improved by the cation and anion ordering, which is a gradual process that is initiated by Li-filling in the LiNH2 lattice...

The crystal structure and the locations of the hydrogen of lithium imide （Li2NH） are studied by first-principle plane wave pseudopotential method based on the density function theory（DFT）. Three models are used to investigating the effects of the Li, N and nearest-neighbor N—H bonds to N—H bond orientation, respectively.

2005年5月3日 · In this paper, we reveal the bonding nature of hydrogen in Li 2 NH crystal by synchrotron powder X-ray diffraction measurement at room temperature. The crystal structure was refined by Rietveld method and the charge density distribution was analyzed by maximum entropy method (MEM).

作者采用DeePMD辅助的先进分子动力学模拟手段，以亚氨基锂（Li2NH) 催化NH3分解生成H2和N2反应为例，在实验温度750 K下对催化过程进行了空前复杂的原子尺度动态模拟，为NH3解离过程展示了完整的原位动态图景。 计算结果表明：Li2NH一旦暴露于NH3环境中，表面负二价的酰胺离子 [NH. ）。 反应过程中电子的重新排布使得催化剂表面原子发生剧烈运动，形成类似离子液体的高活性动态表面（图1）。 随之一系列可能反应在动态平衡的Li2NH表面发生（图2），生成 …

In this paper, we report that an ultrafast solid reaction between Li N and LiNH provides a new synthesis approach to an effective Li NH material, which can reversibly store 6.8 wt % hydrogen with fast kinetics and excellent stability.

On the basis of ab initio molecular dynamics simulations, we propose that the Fm 3̅ m symmetry of the high-temperature (above 356 K) phase of Li 2 NH results from dynamical disorder due to fast diffusion of Li interstitials and a slower diffusion of Li vacancies.