jz0c00368_si_001.pdf (1.01 MB)
Pressure-Stabilized Zinc Trifluoride
journal contribution
posted on 2020-03-27, 20:07 authored by Shiyin Ma, Shichang Li, Tao Gao, Bingyun AoBy
combining the particle swarm optimization algorithm with first-principles
calculation, the high-pressure phase diagram of Zn–F binary
compounds was established. An unexpected stoichiometry of ZnF3 with space group Cccm is thermodynamically
stable above 183 GPa. The new structure is fascinating with the appearance
of Zn2+[F3]2– units. The stability
of the new phase stems from the mixed ionic and covalent chemical
bonding in ZnF3. The electronic properties indicate that
Zn has a tendency to form high oxidation states under higher pressure.
Our work is an important step in understanding the bonding behavior
of Zn under extreme conditions and provides a valuable reference for
experimental synthesis and identification of ZnF3.