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金属学报  2001 

LiB化合物X射线衍射强度计算与晶胞中电子密度分布

, PP. 340-344

Keywords: LiB化合物,X射线衍射,晶体结构

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Abstract:

讨论了LiB化合物X射线衍射的实验方法及衍射强度计算模型,并对该物相的电子密度函数进行了分析结果表明,在经过对X射线的透射效应和Debye因子各向异性的简化修正后,X射线衍射强度理论值与实验结果吻合很好电子密度函数分析表明,在LiB单胞中沿[001]方向B与B之间存在高密度电子分布,Li原子的电子向B原子发生了转移.进一步支持了LiB化合物中B在[001]方向以共价键相连及元素Li以Li+状态存在的观点

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