title: Does the real ReN2 have the MoS2 structure?
abstract: Rhenium nitride (ReN(2)) with the hexagonal MoS(2) structure was recently synthesized by metathesis reaction under high pressure. Here the calculated elastic and thermodynamic stabilities and chemical bonding show that the MoS(2) phase is unstable based on first-principles calculations. Meanwhile, the MoS(2)-type ReN(2) compound may be stabilized by nitrogen-vacancies from X-ray diffraction and supercell calculations. Structure searches identify a monoclinic C2/m phase for ReN(2), which is energetically more stable than previous predictions and MoS(2) structure over a wide range of pressures. Above 130 GPa, a tetragonal P4/mbm phase becomes favorable from enthalpy calculations. Both phases have superior mechanical properties, and their syntheses would have important applications fundamentally and technologically.
authors.affiliation: Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao, 066004, China.
authors.forename: Yachun
authors.initials: Y
authors.lastname: Wang
authors.forename: Tiankai
authors.initials: T
authors.lastname: Yao
authors.forename: Jin-Lei
authors.initials: JL
authors.lastname: Yao
authors.forename: Jingwu
authors.initials: J
authors.lastname: Zhang
authors.forename: Huiyang
authors.initials: H
authors.lastname: Gou