[21p-P08-1~2] 16.1 Fundamental properties, evaluation, process and devices in disordered materials

[21p-P08-1] Crystal Structure Prediction of Li_4xMg_2(1-x)P₂O₇ using CrySPY

〇(M2)Takuma Otani¹, Takumi Sato¹, Shogo Nakamori¹, Futoshi Utsuno², Tsuyoshi Honma¹, Tomoki Yamashita¹ (1.Nagaoka Univ. Tech., 2.Idemitsu Kosan Co., Ltd.)

Keywords:

Crystal structure predicton,Solid electrolytes,First-principles calculations

The crystal structure of Li_4xMg_2(1-x)P₂O₇, one of the solid electrolyte materials, was predicted using the CrySPY and VASP code. Two methods were employed for structure generation: random search generation and the incorporation of Li and Mg ions into the cation sites using the known P₂O₇ skeleton structure. Based on the formation energies, it was found that Li_4xMg_2(1-x)P₂O₇ using the P₂O₇ skeleton of Li_2.2Zn_0.8P₂O₇ at x=0.5 and 0.625 exhibited lower formation energies, indicating the potential for experimental synthesis. Furthermore, we revealed that the stable skeleton structure varies with the Li/Mg ratio.