Yin Yuqing, Akbar Fariia I, Bykova Elena, Aslandukova Alena, Laniel Dominique, Aslandukov Andrey, Bykov Maxim, Hanfland Michael, Garbarino Gaston, Jia Zhitai, Dubrovinsky Leonid, Dubrovinskaia Natalia
Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth, 95440, Bayreuth, Germany.
State Key Laboratory of Crystal Materials, Shandong University, 250100, Jinan, China.
Commun Chem. 2022 Oct 8;5(1):122. doi: 10.1038/s42004-022-00736-x.
Chemical stability of the alkali halides NaCl and KCl has allowed for their use as inert media in high-pressure high-temperature experiments. Here we demonstrate the unexpected reactivity of the halides with metals (Y, Dy, and Re) and iron oxide (FeO) in a laser-heated diamond anvil cell, thus providing a synthetic route for halogen-containing binary and ternary compounds. So far unknown chlorides, YCl and DyCl, and chloride carbides, YClC and DyClC, were synthesized at ~40 GPa and 2000 K and their structures were solved and refined using in situ single-crystal synchrotron X-ray diffraction. Also, FeCl with the HP-PdF-type structure, previously reported at 108 GPa, was synthesized at ~160 GPa and 2100 K. The results of our ab initio calculations fully support experimental findings and reveal the electronic structure and chemical bonding in these compounds.
碱金属卤化物氯化钠（NaCl）和氯化钾（KCl）的化学稳定性使其能够用作高压高温实验中的惰性介质。在此，我们展示了这些卤化物在激光加热金刚石对顶砧装置中与金属（钇（Y）、镝（Dy）和铼（Re））及氧化铁（FeO）发生的意外反应，从而为含卤素的二元和三元化合物提供了一条合成途径。迄今为止未知的氯化物YCl和DyCl，以及碳化氯化物YClC和DyClC，在约40吉帕斯卡（GPa）和2000开尔文（K）的条件下被合成出来，并且利用原位单晶同步加速器X射线衍射对它们的结构进行了解析和精修。此外，具有HP-PdF型结构、先前报道在108 GPa条件下存在的FeCl，在约160 GPa和2100 K的条件下被合成出来。我们的从头算计算结果完全支持实验发现，并揭示了这些化合物中的电子结构和化学键。
