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高压下NaWH和NaReH三元氢化物的合成

Synthesis of NaWH and NaReH Ternary Hydrides at High Pressures.

作者信息

Marqueño Tomas, Osmond Israel, Kuzovnikov Mikhail A, Shuttleworth Hannah A, Gallego-Parra Samuel, Gregoryanz Eugene, Hermann Andreas, Howie Ross T, Peña-Alvarez Miriam

机构信息

Center for Science at Extreme Conditions (CSEC) and the School of Physics and Astronomy, The University of Edinburgh, Peter Guthrie Tait Road, Edinburgh EH3 9FD, U.K.

European Synchrotron Radiation Facility (ESRF), Grenoble 38000, France.

出版信息

Inorg Chem. 2024 Nov 11;63(45):21734-21741. doi: 10.1021/acs.inorgchem.4c02691. Epub 2024 Oct 31.

Abstract

The Na-W-H and Na-Re-H ternary systems were studied in a diamond anvil cell through X-ray diffraction and Raman spectroscopy, supported by density functional theory and molecular dynamics calculations. NaWH can be synthesized above 7.8 GPa and 1400 K, remaining stable between at least 0.1 and 42.1 GPa. The rhenium analogue NaReH can form at 10.1 GPa upon laser heating, being stable between at least 0.3 and 32.5 GPa. NaWH and NaReH host [WH] and [ReH] anions, respectively, forming homoleptic 18-electron complexes in both cases. Both ternary hydrides show similar structural types and pressure dependent phase transitions. At the highest pressures they adopt a distorted fcc Heusler structure (NaWH-II' and NaReH-II') while upon decompression the structure symmetrizes becoming fcc between ∼6.4 and 10 GPa for NaWH-II and at 17 GPa for NaReH-II. On further pressure release, the fcc phases transform into variants of a (quasi-) hexagonal structure at ∼3 GPa, NaWH-I and NaReH-I.

摘要

在金刚石对顶砧池中,通过X射线衍射和拉曼光谱对Na-W-H和Na-Re-H三元体系进行了研究,并得到了密度泛函理论和分子动力学计算的支持。NaWH可在7.8 GPa和1400 K以上合成,在至少0.1至42.1 GPa之间保持稳定。铼的类似物NaReH在激光加热下于10.1 GPa时形成,在至少0.3至32.5 GPa之间稳定。NaWH和NaReH分别容纳[WH]和[ReH]阴离子,在两种情况下均形成同配体18电子配合物。两种三元氢化物都表现出相似的结构类型和压力依赖的相变。在最高压力下,它们采用扭曲的面心立方休斯勒结构(NaWH-II'和NaReH-II'),而在减压时,结构对称化,对于NaWH-II,在约6.4至10 GPa之间变为面心立方结构,对于NaReH-II,在17 GPa时变为面心立方结构。在进一步减压时,面心立方相在约3 GPa时转变为(准)六方结构的变体,即NaWH-I和NaReH-I。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02df/11558676/90c249aea8c3/ic4c02691_0001.jpg

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