Mn-based Li-excess cation-disordered rocksalt (DRX) oxyfluorides are promising candidates for next-generation rechargeable battery cathodes owing to their large energy densities, the earth abundance, and low cost of Mn. In this work, we synthesized and electrochemically tested four representative compositions in the Li-Mn-O-F DRX chemical space with various Li and F content. While all compositions achieve higher than 200 mAh g⁻¹ initial capacity and good cyclability, we show that the Li-site distribution plays a more important role than the metal-redox capacity in determining the initial capacity, whereas the metal-redox capacity is more closely related to the cyclability of the materials. We apply these insights and generate a capacity map of the Li-Mn-O-F chemical space, Li_xMn_2-xO_2-yF_y (1.167 ≤ x ≤ 1.333, 0 ≤ y ≤ 0.667), which predicts both accessible Li capacity and Mn-redox capacity. This map allows the design of compounds that balance high capacity with good cyclability.

Mn基的Li过量阳离子无序岩盐（DRX）氟氧化物因其高能量密度，大地丰富和Mn的低成本而成为下一代可再充电电池阴极的有希望的候选者。在这项工作中，我们合成和电化学测试了Li-Mn-OF DRX化学空间中具有不同Li和F含量的四种代表性成分。尽管所有组合物均具有高于200 mAh g ^-1的初始容量和良好的循环性，但我们显示，在确定初始容量方面，锂位点分布比金属氧化还原容量起着更重要的作用，而金属氧化还原容量的作用更大。与材料的可循环性密切相关。我们应用这些见解并生成Li-Mn-OF化学空间Li _x Mn的容量图_{2- X} ø _{2- Ý} ˚F _ý（1.167≤ X ≤1.333，0≤ ÿ ≤0.667），其预测都可以访问栗容量和Mn的氧化还原能力。该图可以设计出平衡高容量与良好可循环性的化合物。