Predicting the crystal structure of N 5AsF 6 high energy density material using ab initio evolutionary algorithms

Document Type

Article

Publication Date

12-1-2021

Abstract

N 5AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity (N5+). Although 12 other N5+ salts followed, with N 5SbF 6 and N 5Sb 2F 11 being the most stable, the crystal structure of N 5AsF 6 remains unknown. Currently, it is impossible to experimentally determine the structures of N 5AsF 6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of N 5AsF 6 as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM). The C 2V symmetry of the N5+ cation, as suggested from earlier investigations, is confirmed to be the symmetry adopted by this polymeric nitrogen within the crystal. This result gave full confidence in the validity of this crystal prediction approach. While stability of the N5+ within the crystal is found to be driven by electronic considerations, the marginal stability of this HEDM is found to be related to a partial softening of its phonon modes.

Identifier

85104236074 (Scopus)

Publication Title

Scientific Reports

External Full Text Location

https://doi.org/10.1038/s41598-021-86855-2

e-ISSN

20452322

PubMed ID

33846421

Issue

1

Volume

11

Grant

AARE18-064

Fund Ref

Khalifa University of Science, Technology and Research

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