Chang Chung-Ching, Sasaki Takuya, Gaida Nico Alexander, Niwa Ken, Hasegawa Masashi
Department of Materials Physics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8603, Japan.
Inorg Chem. 2021 Sep 6;60(17):13278-13283. doi: 10.1021/acs.inorgchem.1c01633. Epub 2021 Aug 26.
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 WN and molecular nitrogen after laser irradiation at = 70 GPa in a diamond anvil cell. This novel phase is quenchable at ambient pressure and determined to be UTe-type tungsten nitride and crystallizes in the hexagonal space group (6) having lattice parameters of = 8.2398(3) Å, = 2.94948(14) Å, and = 173.423(13) Å. Tungsten atoms are coordinated to eight and nine nitrogen atoms, higher than previously reported tungsten nitrides. The bulk modulus is determined to be = 312 (5) GPa ( = 4.0 fixed), and DFT calculations predict that UTe-type WN has a metallic nature.
氮化钨因其作为功能化合物的潜力而持续引发人们的根本兴趣，它兼具高硬度以及热、化学和耐磨等特性。在此，我们报告了一种新型氮化钨相，该相是在金刚石对顶砧中于70吉帕压力下激光辐照后，由MoC型WN和分子氮合成的。这种新型相在常压下可淬火，经测定为UTe型氮化钨，结晶于六方空间群（6），晶格参数为a = 8.2398(3) Å，c = 2.94948(14) Å，β = 173.423(13) Å。钨原子与八个和九个氮原子配位，这一配位情况高于此前报道的氮化钨。体积模量经测定为B0 = 312 (5) GPa（K = 4.0固定），密度泛函理论计算预测UTe型WN具有金属性质。
