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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Li_4Ge_2B as a new derivative of the Mo_2B_5 and Li_5Sn_2 structure types
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Li_4Ge_2B as a new derivative of the Mo_2B_5 and Li_5Sn_2 structure types

机译：li_4ge_2b作为mo_2b_5和li_5sn_2结构类型的新衍生物

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摘要

Binary and multicomponent intermetallic compounds based on lithium and p -elements of Groups III-V of the Periodic Table are useful as modern electrode materials in lithium-ion batteries. However, the interactions between the components in the Li-Ge-B ternary system have not been reported. The structure of tetralithium digermanium boride, Li_4Ge_2B, exhibits a new structure type, in the noncentrosymmetric space group R3m, in which all the Li, Ge and B atoms occupy sites with 3m symmetry. The title structure is closely related to the Mo_2B_5 and Li_5Sn_2 structure types, which crystallize in the centrosymmetric space group R3m. All the atoms in the title structure are coordinated by rhombic dodecahedra (coordination number = 14), similar to the atoms in related structures. According to electronic structure calculations using the tight-binding-linear muffin-tin orbital-atomic spheres approximation (TB-LMTO-ASA) method, strong covalent Ge—Ge and Ge—B interactions were established.
机译：基于锂离子电池的二元表III-V基团III-V族的二元和多组分金属间化合物可用作锂离子电池中的现代电极材料。 然而，尚未报告LI-GE-B三元系统中的组件之间的相互作用。 TetraliThimanium硼化物，Li_4ge_2b的结构表现出一种新的结构类型，在非团体微分空间组R3M中，其中所有Li，Ge和B原子占用3M对称性。 标题结构与MO_2B_5和LI_5SN_2结构类型密切相关，该结构类型在CentroSymmetric Space Group R3M中结晶。 标题结构中的所有原子由菱形十二章（协调数= 14）协调，类似于相关结构中的原子。 根据使用紧密结合线性松饼轨道轨道 - 原子球的电子结构计算近似（TB-LMTO-ASA）方法，建立了强烈的共价GE-GE和GE-B相互作用。

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