Exotic stable cesium polynitrides at high pressure

Peng, Feng; Han, Yunxia; Liu, Hanyu; Yao, Yansun

doi:10.1038/srep16902

Exotic stable cesium polynitrides at high pressure

Journal Article · Thu Nov 19 00:00:00 EST 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep16902· OSTI ID:1241100

Peng, Feng ^[1]; Han, Yunxia ^[2]; Liu, Hanyu ^[3]; Yao, Yansun ^[4]

Luoyang Normal University, Luoyang (China). College of Physics and Electronic Information,; Beijing Computational Science Research Center, Beijing (China); University of Saskatchewan, Canada
Luoyang Normal University, Luoyang (China). College of Physics and Electronic Information
Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
Univ. of Saskatchewan, Saskatoon, SK (Canada). Department of Physics and Engineering Physics; Canadian Light Sources, Inc., Saskatoon, SK (Canada)

New polynitrides containing metastable forms of nitrogen are actively investigated as potential high energy-density materials. Using a structure search method based on the CALYPSO methodology, we investigated the stable stoichiometries and structures of cesium polynitrides at high pressures. Along with the CsN₃, we identified five new stoichiometric compounds (Cs₃N, Cs₂N, CsN, CsN₂, and CsN₅) with interesting structures that may be experimentally synthesizable at modest pressures (i.e., less than 50 GPa). Nitrogen species in the predicted structures have various structural forms ranging from single atom (N) to highly endothermic molecules (N₂, N₃ , N₄, N₅, N₆) and chains (N_∞). Polymeric chains of nitrogen were found in the high-pressure C2/c phase of CsN₂. This structure contains a substantially high content of single N-N bonds that exceeds the previously known nitrogen chains in pure forms, and also exhibit metastability at ambient conditions. We also identified a very interesting CsN crystal that contains novel N₄^4- anion. In conclusion, to our best knowledge, this is the first time a charged N₄ species being reported. Results of the present study suggest that it is possible to obtain energetic polynitrogens in main-group nitrides under high pressure.

View Accepted Manuscript (DOE)

Research Organization:: Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.; Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: NA0002006; SC0001057

OSTI ID:: 1241100

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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