Does the real ReN2 have the MoS2 structure?

Yachun Wang; Tiankai Yao; Jin-Lei Yao; Jingwu Zhang; Huiyang Gou

doi:10.1039/C2CP43010J

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Does the real ReN₂ have the MoS₂ structure?†

Yachun Wang,^a Tiankai Yao,^a Jin-Lei Yao,^b Jingwu Zhang*^a and Huiyang Gou*^a

Author affiliations

* Corresponding authors

^a Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao, China
E-mail: zjw@ysu.edu.cn, huiyang.gou@gmail.com

^b Department of Chemistry and Chemical Biology, McMaster University, Ontario, Hamilton, Canada

Abstract

Rhenium nitride (ReN₂) with the hexagonal MoS₂ structure was recently synthesized by metathesis reaction under high pressure. Here the calculated elastic and thermodynamic stabilities and chemical bonding show that the MoS₂ phase is unstable based on first-principles calculations. Meanwhile, the MoS₂-type ReN₂ compound may be stabilized by nitrogen-vacancies from X-ray diffraction and supercell calculations. Structure searches identify a monoclinic C2/m phase for ReN₂, which is energetically more stable than previous predictions and MoS₂ 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.

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Article information

DOI: https://doi.org/10.1039/C2CP43010J
Article type: Paper
Submitted: 29 Aug 2012
Accepted: 22 Oct 2012
First published: 23 Oct 2012

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Phys. Chem. Chem. Phys., 2013,15, 183-187

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Does the real ReN₂ have the MoS₂ structure?

Y. Wang, T. Yao, J. Yao, J. Zhang and H. Gou, Phys. Chem. Chem. Phys., 2013, 15, 183 DOI: 10.1039/C2CP43010J

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