Li‐rich disordered rock salt (DRS) materials are new promising high‐capacity cathode candidates for Li‐ion batteries. DRS structures were initially assumed to have a completely random cation and anion distribution, but recent reports suggest that some of these structures can exhibit local atomic arrangements, or short‐range ordering (SRO). Here, we prove the existence of SRO in the Li‐rich DRS material Li$_{2}$VO$_{2}$F by employing Raman spectroscopy supported by density functional theory (DFT) calculations. Our results suggest that this combination of Raman spectroscopy with computational tools is useful for SRO estimation in this new class of Li‐rich DRS cathode materials.

中文翻译：

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拉曼光谱揭示富锂无序岩盐正极材料Li 2 VO 2 F的短程有序性

富锂无序岩盐（DRS）材料是锂离子电池的新型高容量阴极候选材料。最初假设 DRS 结构具有完全随机的阳离子和阴离子分布，但最近的报告表明，其中一些结构可以表现出局部原子排列或短程排序 (SRO)。在这里，我们通过采用密度泛函理论 (DFT) 计算支持的拉曼光谱证明了富锂 DRS 材料 Li$_{2}$VO$_{2}$F 中 SRO 的存在。我们的结果表明，拉曼光谱与计算工具的这种结合对于这类新型富锂 DRS 正极材料的 SRO 估计很有用。