fig2
From: Pressure-induced superconductivity in hypercoordinated 5p-block element nitrides MN6 (M = Sb, Te, I)
Figure 2. Electronic structures and chemical bonding of TeN6. (A) ELF of TeN6 (left), Te0N6 (middle), and relaxed N6 hexazine ring (right). Its value ranges from 0 to 1, and the closer to 1, the stronger the electron localization, corresponding to the region of bonding and the lone electron pairs; (B) Electron band structure; (C) PDOS; (D) pCOHP of Te–N pairs, the negative and positive -pCOHP values denote antibonding and bonding interactions, respectively. Horizontal dotted lines indicate the Fermi level. ELF: electron localization function; PDOS: projected density of states; pCOHP: projected crystal orbital Hamilton population.
