贝鲁：原子紧密堆积中的极性多原子键合。
Be Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms.
作者信息
Agnarelli Laura, Prots Yurii, Schmidt Marcus, Krnel Mitja, Svanidze Eteri, Burkhardt Ulrich, Leithe-Jasper Andreas, Grin Yuri
机构信息
Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany.
出版信息
ChemistryOpen. 2022 Jun;11(6):e202200118. doi: 10.1002/open.202200118.
The new phase Be Ru crystallizes with TiCu -type structure (space group Pmmn (59), a=3.7062(1) Å, b=4.5353(1) Å, c=4.4170(1) Å), a coloring variant of the hexagonal closest packing (hcp) of spheres. The electronic structure revealed that Be Ru has a pseudo-gap close to the Fermi level. A strong charge transfer from Be to Ru was observed from the analysis of electron density within the Quantum Theory of Atoms in Molecules (QTAIM) framework and polar three- and four-atomic Be-Ru bonds were observed from the ELI-D (electron localizability indicator) analysis. This situation is very similar to the recently investigated Be Pt and Be Pt compounds. The unusual crystal chemical feature of Be Ru is that different charged species belong to the same closest packing, contrary to typical inorganic compounds, where the cationic components are located in the voids of the closest packing formed by anions. Be Ru is a diamagnet displaying metallic electrical resistivity.
新相BeRu以TiCu型结构结晶（空间群Pmmn(59)，a = 3.7062(1) Å，b = 4.5353(1) Å，c = 4.4170(1) Å），它是球体六方密堆积（hcp）的一种颜色变体。电子结构表明BeRu在费米能级附近存在一个赝能隙。从分子中原子量子理论（QTAIM）框架内的电子密度分析中观察到从Be到Ru有强烈的电荷转移，并且从ELI-D（电子定域性指标）分析中观察到了极性三原子和四原子Be-Ru键。这种情况与最近研究的BePt和BePt化合物非常相似。BeRu不同寻常的晶体化学特征是，与典型的无机化合物相反，不同带电物种属于同一密堆积，在典型无机化合物中阳离子成分位于由阴离子形成的密堆积的空隙中。BeRu是一种显示金属电阻率的抗磁体。
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