Metal Flux Growth of Lanthanide Carbide Hydrides Using Anthracene
Metal Flux Growth of Lanthanide Carbide Hydrides Using Anthracene
复制标题
使用蒽生长镧系碳化物氢化物的金属熔剂
DOI：
10.1021/acs.inorgchem.3c01511
复制
发表时间：
2023
影响因子：
4.6
通讯作者：
Latturner, Susan E.
中科院分区：
文献类型：
--
作者：
Larson, James T.;Wix, Katelyn D.;Chen, Banghao;Latturner, Susan E.
蒽在 Ln/T 共晶混合物（Ln = La、Yb；T = Ni、Cu）中的反应产生了新的复杂稀土碳化物氢化物相晶体。蒽的热分解提供碳源和氢源。 LaCHx在空间群Pnma中形成，晶胞参数a= 7.2736(4) Å,b= 3.7218(2) Å, c= 13.0727(7) Å。 Yb2CHx形成于P-3m1空间群，晶胞参数a= 3.5659(4) Å，c= 5.8000(8) Å，结构与Ho2CF2相关。在没有氢的情况下形成不同的化合物并与已知的氢化物结构进行比较，证实了间隙位点中氢化物的存在。在 LaCHx 上收集的 1H 核磁共振 (NMR) 谱显示了两个独特的氢化物共振，与两个可用的间隙位点一致。态密度计算表明，用氢填充LaCHx中的四面体位点会增加金属行为，而将氢添加到Yb2CH中的四面体位点中会导致带隙的形成。
Reactions of anthracene in Ln/T eutectic mixtures (Ln = La, Yb; T = Ni, Cu) have produced crystals of new complex lanthanide carbide hydride phases. The thermal decomposition of anthracene provides a source of both carbon and hydrogen. LaCHxforms in space groupPnmawith unit cell parametersa= 7.2736(4) Å,b= 3.7218(2) Å, andc= 13.0727(7) Å. Yb2CHxforms in space groupP-3m1 with unit cell parametersa= 3.5659(4) Å andc= 5.8000(8) Å, with a structure related to that of Ho2CF2. The presence of hydride in interstitial sites is supported by the formation of different compounds in the absence of hydrogen and by comparison to known hydride structures.1H nuclear magnetic resonance (NMR) spectra collected on LaCHxshow two unique hydride resonances, in agreement with the two available interstitial sites. Density of states calculations show that filling the tetrahedral sites in LaCHxwith hydrogen increases metallic behavior, while adding hydrogen into the tetrahedral sites in Yb2CHxinduces the formation of a band gap.