Nazar Pavlyuk, Alina Bondaruk, Anatoliy Zelinski, Beata Rozdzynska-Kielbik, Damian Kulawik, Wojciech Ciesielski, Volodymyr Pavlyuk
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Abstract
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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