X射线衍射Rietveld精修及其在锂离子电池正极材料中的应用

杨卓, 卢勇, 赵庆, 陈军

X-ray Diffraction Rietveld Refinement and Its Application in Cathode Materials for Lithium-ion Batteries

YANG Zhuo, LU Yong, ZHAO Qing, CHEN Jun

表4 Al、Ti、Mg共掺杂LiCoO2及纯LiCoO2的XRD结构精修结果[64]

Table 4 XRD refinement result of Al, Ti, Mg co-doped LiCoO2 and bare LiCoO2 (© 2019, Wiley-VCH)[64]

Atom Site x y z Occupancy Uiso Lia 3a 0 0 0 1.000 0.014(6) Coa 3b 0 0 0.50000 1.000 0.023(8) Oa 6c 0 0 0.2300(6) 1.000 0.049(1) Lib 3a 0 0 0 0.98(1) 0.020(1) Mgb 3a 0 0 0 0.01(9) 0.020(1) Cob 3b 0 0 0.50000 0.99(7) 0.001(2) Alb 3b 0 0 0.50000 0.002(0) 0.001(2) Tib 3b 0 0 0.50000 0.001(0) 0.001(2) Ob 6c 0 0 0.2476(3) 1.000 0.068(5)