Synthesis, Crystal and Electronic Structure of Li8Zn2Ge3, a Compound Displaying an Open Layered Anionic Network.
Synthesis, Crystal and Electronic Structure of Li8Zn2Ge3, a Compound Displaying an Open Layered Anionic Network.
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具有开放层状阴离子网络的化合物Li8Zn2Ge3的合成、晶体和电子结构。
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
C. Belin
中科院分区：
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作者：
Laurence Lacroix;M. Tillard;C. Belin
为了更好地解释化合物Li2ZnGe作为锂电池负极材料的电化学行为，有必要重新审视伪二元Li （Zn,Ge）体系。Li2ZnGe的晶体结构在立方f4¯3 m空间群中有序（a = 6.123 (1) a），使用Rietveld方法从室温粉末模式和- 100°C记录的单晶强度中进行了细化。在富锂畴中发现了新的化合物Li8Zn2Ge3，其结构由三角形R3c空间群中的单晶确定(a = 7.555 （1), c = 24.449 (3) a）。化合物Li8Zn2Ge3的独特之处在于它的六方zge阴离子层，其中锌位上的1/3空位由两个锂原子补偿。基于EHT和DFT周期计算的理论分析提供了Li8Zn2Ge3中平面六边形zge网络的电子性质和键合信息。
Abstract A better interpretation of the electrochemical behavior of the compound Li2ZnGe as a negative electrode material for lithium batteries has forged the need to revisit the pseudo binary Li (Zn,Ge) system. The crystal structure of Li2ZnGe was found ordered in the cubic F 4 ¯ 3 m space group ( a = 6.123 ( 1 ) A ) , it was refined both from ambient temperature powder pattern, using the Rietveld method and from single crystal intensities recorded at − 100 °C . The new compound Li8Zn2Ge3 has been discovered in the Li-rich domain and its structure determined from single crystal in the trigonal R3c space group ( a = 7.555 ( 1 ) , c = 24.449 ( 3 ) A ) . The originality of the compound Li8Zn2Ge3 arises from its hexagonal ZnGe anionic layer in which the 1/3 vacancy on the Zn site is compensated by two lithium atoms. Theoretical analysis on the basis of EHT and DFT periodic calculations has provided informations on the electronic properties and bonding within the planar hexagon-based ZnGe network in Li8Zn2Ge3.