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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Na[Li(NH2BH3)2] - The first mixed-cation amidoborane with unusual crystal structure
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Na[Li(NH2BH3)2] - The first mixed-cation amidoborane with unusual crystal structure

机译：Na [Li（NH2BH3）2]-第一种具有异常晶体结构的混合阳离子氨基硼烷

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摘要

We describe the successful synthesis of the first mixed-cation (pseudoternary) amidoborane, Na[Li(NH2BH3)2], with theoretical hydrogen capacity of 11.1 wt%. Na[Li(NH2BH 3)2] crystallizes triclinic (P1) with a = 5.0197(4) ?, b = 7.1203(7) ?, c = 8.9198(9) ?, α = 103.003(6)°, β = 102.200(5)°, γ = 103.575(5)°, and V = 289.98(5) ?3 (Z = 2), as additionally confirmed by Density Functional Theory calculations. Its crystal structure is topologically different from those of its orthorhombic LiNH2BH3 and NaNH 2BH3 constituents, with distinctly different coordination spheres of Li (3 N atoms and 1 hydride anion) and Na (6 hydride anions). Na[Li(NH2BH3)2], which may be viewed as a product of a Lewis acid (LiNH2BH3)/Lewis base (NaNH 2BH3) reaction, is an important candidate for a novel lightweight hydrogen storage material. The title material decomposes at low temperature (with onset at 75 °C, 6.0% mass loss up to 110 °C, and an additional 3.0% up to 200 °C) while evolving hydrogen contaminated with ammonia.
机译：我们描述了第一个混合阳离子（拟三元）酰胺基硼烷Na [Li（NH2BH3）2]的成功合成，理论氢容量为11.1 wt％。 Na [Li（NH2BH 3）2]使三斜晶（P1）结晶，a = 5.0197（4）α，b = 7.1203（7）α，c = 8.9198（9）α，α= 103.003（6）°，β= 102.200 （5）°，γ= 103.575（5）°和V = 289.98（5）α3（Z = 2），另外通过密度泛函理论计算得到了证实。它的晶体结构在拓扑学上不同于其正交晶体LiNH2BH3和NaNH 2BH3的晶体结构，其中Li（3个N原子和1个氢化物阴离子）和Na（6个氢化物阴离子）的配位球明显不同。 Na [Li（NH2BH3）2]可以看作是路易斯酸（LiNH2BH3）/路易斯碱（NaNH 2BH3）反应的产物，是新型轻质储氢材料的重要候选材料。标题物质在低温下分解（在75°C时开始分解，到110°C时质量损失6.0％，到200°C时质量损失3.0％），同时释放出被氨污染的氢。

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