The material LiFeBO3 has been considered a promising candidate for Li-ion batteries due to its high theoretical gravimetric capacity of 220 mAh/g.  However, it has proven to be particularly challenging to realize this capacity in experimental systems.  Through the analysis of high quality single crystal diffraction data, we have discovered a previously unrecognized modulation in this system which leads to a doubling of the unit cell a-axis.  This modulation is intimately tied to the mobility and distribution of Li ions within this structure, and a comprehensive analysis of this modulation has provided insights into the performance of this compound as a battery cathode material.  Furthermore, the response of the framework structure to the distribution of Li ions is unusual and hints at general bonding principles which may influence mobility in other systems with ionic conductivity.

Structural modulation in the battery material LiFeBO<sub>3</sub>: Symmetry analysis, thermodynamic oddities, and relationship to Li ion mobility

247th National Meeting (2014)

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Structural modulation in the battery material LiFeBO3: Symmetry analysis, thermodynamic oddities, and relationship to Li ion mobility

Structural modulation in the battery material LiFeBO₃: Symmetry analysis, thermodynamic oddities, and relationship to Li ion mobility