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Crystal and Electronic Structure of U7Te12-Type Tungsten Nitride Synthesized under High Pressure.

Tungsten nitride continues to drive fundamental interests because of its potential as a functional compound, which combines features such as high hardness together with thermal, chemical, and wear resistance. Here, we report a novel tungsten nitride phase synthesized from MoC-type WN0.6 and molecular nitrogen after laser irradiation at P = 70 GPa in a diamond anvil cell. This novel phase is quenchable at ambient pressure and determined to be U7Te12-type tungsten nitride and crystallizes in the hexagonal space group (P6) having lattice parameters of a = 8.2398(3) Å, c = 2.94948(14) Å, and V = 173.423(13) Å3. Tungsten atoms are coordinated to eight and nine nitrogen atoms, higher than previously reported tungsten nitrides. The bulk modulus is determined to be K0 = 312 (5) GPa (K0' = 4.0 fixed), and DFT calculations predict that U7Te12-type W7N12 has a metallic nature.