<br>笼状化合物 Sc5Pt24B12：填充方钴矿结构的 Pt 填充变体。电子和结构特性,Dalton Transactions

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笼状化合物 Sc5Pt24B12：填充方钴矿结构的 Pt 填充变体。电子和结构特性
Dalton Transactions ( IF 3.5 ) Pub Date : 2023-12-01 , DOI: 10.1039/d3dt02825a
Leonid Salamakha _{1,

2} , Oksana Sologub ₁ , Berthold Stöger ₃ , Herwig Michor ₁ , Ernst Bauer ₁ , Peter F Rogl ₄

Affiliation

标题化合物是通过电弧熔炼从元素中获得的，并根据单晶X射线衍射数据确定了其晶体结构（空间群Im）

， a = 10.2042(6) 埃)。精修表明，二十面体 2 a和立方八面体 8 c位点仅由 Sc 原子占据，这导致组成 Sc ₅ Pt ₂₄ B ₁₂ ，与之前报道的 Gd ₃ Ni ₈ Sn ₁₆型三元锡化物 (RE _{5− x} M ₁₂ Sn _{24(+ x )}化合物)。该化合物是具有这种锡化物结构类型的位点交换变体结晶的硼化物的第一个代表。讨论了硼化物结构和填充方钴矿LaFe ₄ P ₁₂与Yb ₃ Rh ₄ Sn ₁₃型Remeika相的结构关系。化学键合分析将Sc ₅ Pt ₂₄ B ₁₂分类为笼状化合物，其表现出由共价键合的B和Pt原子形成的阴离子骨架的笼中的阳离子钪物质的离子相互作用。电子结构计算表明，以立方八面体8 c位点为中心的原子电子态，即Sc2 3d-、Pt2 5d-和B 2p-态主导了费米能级E _F的态密度(DOS)。密度泛函理论计算发现自旋轨道耦合对伽马点能带结构的强烈影响。 Sc ₅ Pt ₂₄ B ₁₂表现出超导性，转变温度为T _C = 2.45 K。

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Cage compound Sc5Pt24B12: a Pt-stuffed variant of filled skutterudite structure. Electronic and structural properties

The title compound was obtained from elements via arc melting and its crystal structure was determined from single-crystal X-ray diffraction data (space group Im [3 with combining macron]

, a = 10.2042(6) Å). The refinement indicated the occupancy of icosahedral 2a and cubooctahedral 8c sites solely by Sc atoms which leads to the composition Sc₅Pt₂₄B₁₂ in contrast to the previously reported ternary stannides of Gd₃Ni₈Sn₁₆ type (RE_5−xM₁₂Sn_24(+x) compounds). The compound is the first representative of borides crystallizing with a site exchange variant of this stannide structure type. The structural relationships of the boride structure and filled skutterudite LaFe₄P₁₂vs. the Remeika phase of Yb₃Rh₄Sn₁₃-type are discussed. Analysis of chemical bonding classifies Sc₅Pt₂₄B₁₂ as a cage compound exhibiting the ionic interaction of cationic scandium species in the cages of anionic framework, formed by covalently bonded B and Pt atoms. Electronic structure calculations show that the electronic states of atoms centered around the cubooctahedral 8c site, i.e. Sc2 3d-, Pt2 5d- and B 2p-states dominate the density of states (DOS) at the Fermi level E_F. Strong effect of spin–orbit coupling on the band structure at the gamma point has been found from density functional theory calculations. Sc₅Pt₂₄B₁₂ exhibits superconductivity with a transition temperature of T_C = 2.45 K.

更新日期：2023-12-01

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