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首页> 外文期刊>Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics >Synthesis, crystal structure, chemical bonding, and physical properties of the ternary Na/Mg stannide Na _2MgSn
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Synthesis, crystal structure, chemical bonding, and physical properties of the ternary Na/Mg stannide Na _2MgSn

机译：Na / Mg锡化钠Na _2MgSn的合成，晶体结构，化学键和物理性质

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摘要

A ternary stannide of sodium and magnesium, Na _2MgSn, was synthesized from the elements, and the crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in the Li _2CuAs structure type (hexagonal, P6 _3/mmc, Z = 2, a = 5.0486(11) ?, c = 10.095(2) ?), and its structure is built up of two-dimensional honeycomb layers of ~2 ∞[(MgSn) ~(2-)] stacked along the c-axis, with Na atoms as "space fillers". First-principles computations at various levels of density functional theory (DFT) verify that the most stable configuration is the one in which Na and Mg atoms occupy the 4f and 2b sites, respectively, and thus DFT provides a necessary complement to X-ray structural elucidation. Our computations also predict that Na 2MgSn must be a semiconductor with a small band gap. In accord with these predictions, the electrical resistivity measured for a polycrystalline sample of Na 2MgSn is 9.6-10.4 mω cm in the range of 90-635 K, and the Seebeck coefficient decreases from +390 μV K ~(-1) (at 300 K) to +150 μV K ~(-1) (at 430 K).
机译：由这些元素合成了钠和镁的三价锡Na _2 MgSn，并通过单晶X射线衍射确定了晶体结构。该化合物以Li _2CuAs结构类型结晶（六方，P6 _3 / mmc，Z = 2，a = 5.0486（11）？，c = 10.095（2）？），其结构由二维蜂窝层构成沿c轴堆积的〜2∞[（MgSn）〜（2-）]的原子，其中Na原子为“空间填充物”。在密度泛函理论（DFT）的各个级别上进行的第一性原理计算证明，最稳定的构型是Na和Mg原子分别占据4f和2b的构型，因此DFT为X射线结构提供了必要的补充阐明。我们的计算还预测Na 2MgSn必须是带隙小的半导体。根据这些预测，在90-635 K范围内，Na 2MgSn多晶样品的电阻率为9.6-10.4mωcm，塞贝克系数从+390μVK〜（-1）减小（在300 K）至+150μVK〜（-1）（在430 K时）。

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