Diffraction analysis of the lithium battery cathode material Li1.2Mn0.4Ni0.3Co0.1O2

P. Whitfield, I. Davidson, P. Stephens, L. Cranswick, I. Swainson
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引用次数: 9

Abstract

In common with many functional materials, the composition of lithium battery cathode materials has become increasingly complex. Li{sub 1.2}Mn{sub 0.4}Ni{sub 0.3}Co{sub 0.1}O{sub 2} is a highly promising cathode material, that can have up to four cations sharing a single site. Determining the occupancies of each individual element requires more information than even a joint X-ray/neutron refinement can provide. For this material additional datasets were taken to exploit changes in elemental contrast that can be induced using resonant diffraction. Together with the actual ratios of Mn:Ni:Co determined using wavelength dispersive XRF, constraints were constructed to allow the transition metals to float across the different cation sites whilst the lithium content could be freely refined. The added complications of a C2/m monoclinic structure and anisotropic broadening made for a very complex refinement. The least squares matrices were examined in order to maintain reasonable ESDs for the variables of interest.
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锂电池正极材料Li1.2Mn0.4Ni0.3Co0.1O2的衍射分析
与许多功能材料一样,锂电池正极材料的组成也日益复杂。Li{sub 1.2}Mn{sub 0.4}Ni{sub 0.3}Co{sub 0.1}O{sub 2}是一种非常有前途的正极材料,它可以有多达四个阳离子共享一个位点。确定每个元素的占比需要比x射线/中子联合精化所能提供的更多的信息。对于这种材料,采用了额外的数据集来利用可以用共振衍射引起的元素对比度的变化。结合使用波长色散XRF测定的Mn:Ni:Co的实际比例,构建了允许过渡金属漂浮在不同阳离子位置的约束,而锂含量可以自由精炼。C2/m单斜结构和各向异性展宽增加了复杂的细化。对最小二乘矩阵进行了检验,以便为感兴趣的变量保持合理的esd。
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来源期刊
CiteScore
1.47
自引率
0.00%
发文量
0
审稿时长
3 months
期刊介绍: Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials ISSN 0044-2968 Founded in 1877 by Paul Groth Zeitschrift für Kristallographie is one of the world’s oldest scientific journals. In original papers, letters and review articles it presents results of theoretical or experimental study on crystallography.
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