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Pressure-Stabilized Zinc Trifluoride
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpclett.0c00368
Shiyin Ma 1 , Shichang Li 2 , Tao Gao 1 , Bingyun Ao 3, 4
Affiliation  

By 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.

中文翻译:

压力稳定的三氟化锌

通过将粒子群优化算法与第一性原理计算相结合,建立了Zn-F二元化合物的高压相图。的ZnF的一个意想不到的化学计量3空间群CCCM高于183 GPA热力学稳定的。Zn 2+ [F 3 ] 2–单元的出现使新结构引人入胜。新相的稳定性来自ZnF 3中离子和共价化学键的混合。电子性质表明,Zn具有在较高压力下形成高氧化态的趋势。我们的工作是了解Zn在极端条件下的键合行为的重要一步,并为ZnF 3的实验合成和鉴定提供了有价值的参考。
更新日期:2020-04-24
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