1. Tungsten Hexanitride with Single-Bonded Armchairlike Hexazine Structure at High Pressure
- Author
-
Jung-Fu Lin, Nilesh P. Salke, Kang Xia, Jin Liu, Youjun Zhang, Jian Sun, Eran Greenberg, Suyu Fu, and Vitali B. Prakapenka
- Subjects
Physics ,Structure (category theory) ,General Physics and Astronomy ,chemistry.chemical_element ,Tungsten ,01 natural sciences ,Bond length ,Crystallography ,symbols.namesake ,chemistry.chemical_compound ,chemistry ,0103 physical sciences ,Hexazine ,symbols ,Single bond ,Density functional theory ,010306 general physics ,Raman spectroscopy ,Unit (ring theory) - Abstract
${\mathrm{WN}}_{6}$ phase discovered at 126--165 GPa after heating of W in nitrogen. XRD refinements reveal a unit cell in space group $R\overline{3}m$ which is consistent with the ${\mathrm{WN}}_{6}$ structure with armchairlike hexazine (${\mathrm{N}}_{6}$) rings, while strong ${A}_{1g}$ Raman mode confirms its $\mathrm{N}─\mathrm{N}$ single bonds. Density functional theory (DFT) calculations reveal balanced contributions of attractive interactions between W and covalent ${\mathrm{N}}_{6}$ rings, and repulsions between ${\mathrm{N}}_{6}$ rings that make ${\mathrm{WN}}_{6}$ ultrastiff and tough. The ${\mathrm{WN}}_{6}$ phase displays long bond lengths in the nearest N-N and pressure-enhanced electronic band gap, which pave the way for finding novel nitrides.
- Published
- 2020