Nazar Pavlyuk, Alina Bondaruk, Anatoliy Zelinski, Beata Rozdzynska-Kielbik, Damian Kulawik, Wojciech Ciesielski, Volodymyr Pavlyuk
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引用次数: 0
摘要
基于单晶x射线衍射数据，对四硼化镁镍（MgNiB4）的晶体结构进行了解析和细化。MgNiB4在Pbam空间群中结晶[a = 5.8791 (2), b = 11.2982 (5), c = 3.2771 (1) Å]，与YCrB4型结构相同。MgNiB4和YCrB4结构都属于alb2型结构家族，其中典型的是B原子形成63-nets。在MgNiB4中，B原子形成五元环网和七元环网，这是63元环网重排的结果。采用紧密结合线性松饼-锡轨道原子球近似（TB-LMTO-ASA）方法，根据电子结构计算建立了强共价B-B相互作用。MgNiB4合金的最大吸氢量为3.75 wt% H2。
New ternary boride MgNiB4: structural and hydriding properties.
The crystal structure of magnesium nickel tetraboride, MgNiB4, was solved and refined based on single-crystal X-ray diffraction data. MgNiB4 crystallizes in the Pbam space group [a = 5.8791 (2), b = 11.2982 (5) and c = 3.2771 (1) Å] and is isostructural with the YCrB4 type. The MgNiB4 and YCrB4 structures both belong to the AlB2-type structural family, for which the formation of 63-nets by B atoms is typical. In MgNiB4, B atoms form five- and seven-membered ring nets, which result from a rearrangement of the 63-nets. Strong covalent B-B interactions are established according to electronic structure calculations using the tight-binding linear muffin-tin orbital atomic spheres approximation (TB-LMTO-ASA) method. The maximum hydrogen absorption by the MgNiB4 alloy reached 3.75 wt% H2.
期刊介绍：
Acta Crystallographica Section C: Structural Chemistry is continuing its transition to a journal that publishes exciting science with structural content, in particular, important results relating to the chemical sciences. Section C is the journal of choice for the rapid publication of articles that highlight interesting research facilitated by the determination, calculation or analysis of structures of any type, other than macromolecular structures. Articles that emphasize the science and the outcomes that were enabled by the study are particularly welcomed. Authors are encouraged to include mainstream science in their papers, thereby producing manuscripts that are substantial scientific well-rounded contributions that appeal to a broad community of readers and increase the profile of the authors.
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