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Novel High-Pressure Yttrium Carbideγ−Y4C5Containing [C2] and Nonlinear [C3] Units with Unusually Large Formal Charges
Physical Review Letters ( IF 8.1 ) Pub Date : 2021-09-22 , DOI: 10.1103/physrevlett.127.135501
Alena Aslandukova 1 , Andrey Aslandukov 2 , Liang Yuan 1 , Dominique Laniel 2 , Saiana Khandarkhaeva 2 , Timofey Fedotenko 2 , Gerd Steinle-Neumann 1 , Konstantin Glazyrin 3 , Natalia Dubrovinskaia 2, 4 , Leonid Dubrovinsky 1
Affiliation  

Changes in the bonding of carbon under high pressure leads to unusual crystal chemistry and can dramatically alter the properties of transition metal carbides. In this work, the new orthorhombic polymorph of yttrium carbide, γ−Y4C5, was synthesized from yttrium and paraffin oil in a laser-heated diamond anvil cell at ∼50  GPa. The structure of γ−Y4C5 was solved and refined using in situ synchrotron single-crystal x-ray diffraction. It includes two carbon groups: [C2] dimers and nonlinear [C3] trimers. Crystal chemical analysis and density functional theory calculations revealed unusually high noninteger charges ([C2]5.2− and [C3]6.8−) and unique bond orders (<1.5). Our results extend the list of possible carbon states at extreme conditions.

中文翻译：
含有 [C2] 和非线性 [C3] 单元的新型高压碳化钇γ-Y4C5，具有异常大的正电荷

在高压下碳键的变化会导致不寻常的晶体化学，并会显着改变过渡金属碳化物的性质。在这项工作中，碳化钇的新正交多晶型物，γ-是4C5, 是在激光加热的金刚石砧室中由钇和石蜡油合成的 ～50  GPa. 的结构γ-是4C5使用原位同步加速器单晶 X 射线衍射解决和改进。它包括两个碳基团：[C2] 二聚体和非线性 [C3] 三聚体。晶体化学分析和密度泛函理论计算揭示了异常高的非整数电荷（[C2]5.2- 和 [C3]6.8-) 和唯一债券订单 (<1.5）。我们的结果扩展了极端条件下可能的碳状态列表。
更新日期：2021-09-23
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