Anti-perovskite materials such as Li(OH)Cl have garnered considerable interest as solid electrolytes due to their numerous advantages. However, the low ionic conductivity of the orthorhombic Li(OH)Cl near room temperature presents a significant challenge for the application. In this study, we intricately modulate the −OH content in Li(OH)Cl through a controlled heat treatment process. This method effectively increases the cubic phase content and lowers the phase transition temperature, thereby enhancing the ionic conductivity at 30 °C by more than an order of magnitude. Theoretical calculations illustrate that the removal of −OH content significantly reduces the barrier for phase transition, leading to substantial alterations in the Li-ion transport pathway and migration barrier. Furthermore, LiHClO-600 demonstrates exceptional resistance to lithium reduction and is compatible with lithium metal and LiFePO, rendering it a viable solid electrolyte for batteries. Both experimental findings and theoretical calculations cohesively highlight the pivotal role of −OH content in driving phase transition and facilitating Li-ion transport in anti-perovskite solid electrolytes, paving the way for their potential utilization in all-solid-state batteries.

中文翻译：

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阐明-OH含量对反钙钛矿固体电解质相变和锂离子传输的影响

Li(OH)Cl等反钙钛矿材料作为固体电解质因其众多优点而引起了人们的广泛关注。然而，正交晶系Li(OH)Cl在室温附近的低离子电导率给应用带来了重大挑战。在这项研究中，我们通过受控的热处理过程复杂地调节 Li(OH)Cl 中的 -OH 含量。该方法有效增加了立方相含量，降低了相变温度，从而使30℃下的离子电导率提高了一个数量级以上。理论计算表明，-OH含量的去除显着降低了相变势垒，导致锂离子传输途径和迁移势垒发生实质性改变。此外，LiHClO-600 表现出出色的抗锂还原性，并且与锂金属和 LiFePO 兼容，使其成为可行的电池固体电解质。实验结果和理论计算都强调了-OH含量在驱动相变和促进反钙钛矿固体电解质中锂离子传输方面的关键作用，为其在全固态电池中的潜在应用铺平了道路。