Materials with diamond-like structure possess large cavity sites for excess lithium ions, making them have good lithium-ion transport properties. In this work, first-principles calculations are applied to study the structurally thermal stability, electrochemical stability, and lithium-ion migration kinetics of this class of materials. Our calculation results screen out four very promising solid state electrolytes Li₁₅Zn_0.5Ge₄S₁₆, Li₁₅Zn_0.5Ge₄Se₁₆, Li₁₅Zn_0.5Sn₄Se₁₆ and Li₁₄ZnSn₄S₁₆, which are all three-dimension conductors of lithium ions and exhibit superior ionic conductivities of 4.682, 6.032, 22.963 and 13.077 mS/cm at 300 K respectively. Among them, sulfides Li₁₅Zn_0.5Ge₄S₁₆ and Li₁₄ZnSn₄S₁₆ exhibit properties comparable to Li₁₀GeP₂S₁₀, and selenides Li₁₅Zn_0.5Ge₄Se₁₆ and Li₁₅Zn_0.5Sn₄Se₁₆ can be well applied to Li-Se all-solid-state batteries because of their oxidation products including Se and other Selenides as well as the great interface stability with Selenide cathode. In addition, all these materials have the hcp anionic sublattice structure, meaning that the selection range of super lithium-ion conductor is expanded. Our study develops a new class of promising materials as solid state electrolytes for lithium batteries.

具有类金刚石结构的材料具有较大的空腔位点，可容纳过量的锂离子，使其具有良好的锂离子传输性能。在这项工作中，应用第一性原理计算来研究此类材料的结构热稳定性、电化学稳定性和锂离子迁移动力学。我们的计算结果筛选出四种非常有前途的固态电解质Li ₁₅ Zn _0.5 Ge ₄ S ₁₆、Li ₁₅ Zn _0.5 Ge ₄ Se ₁₆、Li ₁₅ Zn _0.5 Sn ₄ Se ₁₆和Li ₁₄ ZnSn ₄ S_如图16所示，它们都是锂离子的三维导体，在 300 K 时表现出优异的离子电导率，分别为 4.682、6.032、22.963 和 13.077 mS/cm。其中，硫化物Li ₁₅ Zn _0.5 Ge ₄ S ₁₆和Li ₁₄ ZnSn ₄ S ₁₆表现出与Li ₁₀ GeP ₂ S ₁₀相当的性质，而硒化物Li ₁₅ Zn _0.5 Ge ₄ Se ₁₆和Li ₁₅ Zn _0.5 Sn ₄ Se ₁₆由于其氧化产物包括Se和其他硒化物以及与硒化物正极的良好界面稳定性，可以很好地应用于Li-Se全固态电池。此外，这些材料都具有hcp阴离子亚晶格结构，这意味着超级锂离子导体的选择范围扩大了。我们的研究开发了一类新的有前途的材料作为锂电池的固态电解质。