Work

Pressure-induced planar N6 rings in potassium azide

Year: 2014

Type: article

Abstract: The first-principles method and the evolutionary algorithm are used to identify stable high pressure phases of potassium azide (KN3). It has been verified that the stable phase with space group I4/mcm below 22 GPa, which is consistent with the experimental result, will transform into the C2/m phase with pressure increasing. These two phases are insulator with N(-)(3) anions. A metallic phase with P6/mmm symmetry is preferred above 40 GPa, and the N atoms in this structure form six-membered rings which are important for understanding the pressure effect on N(-)(3) anions and phase transitions of KN3. Above the studied pressure (100 GPa), a polymerization of N6 rings may be obtained as the result of the increasing compactness.

Source: Scientific Reports

DOI: 10.1038/srep04358

Authors: Jie Zhang, Zhi Zeng, Hai-Qing Lin, Yan-Ling Li