Fig. 2: The characteristics of Seiso and Sebond in Li8SiSe6 structures. | npj Computational Materials

Fig. 2: The characteristics of Seiso and Sebond in Li8SiSe6 structures.

From: New fast ion conductors discovered through the structural characteristic involving isolated anions

Fig. 2

a The structures of Li8SiSe6. b PDOS in Li8SiSe6_F\(\bar{4}\) 3m. c Vacancy formation energy of Seiso and Sebond in Li8SiSe6 structures. In Li8SiSe6_F\(\bar{4}\)3m, Li8SiSe6_Pna21, Li8SiSe6_Pmn21, and Li8SiSe6_P63cm, Seiso can be divided into Seiso1 and Seiso2 due to different Wyckoff positions. The calculation process of vacancy formation energy is described in Supplementary Note 2.

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