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Cr3GeN: A Nitride with Orthorhombic Antiperovskite Structure
Chemistry of Materials ( IF 8.6 ) Pub Date : 2022-11-15 , DOI: 10.1021/acs.chemmater.2c01524
Andreas Reitz, Hanna Pazniak, Chen Shen, Harish K. Singh, K. Jayanthi, Niels Kubitza, Alexandra Navrotsky, Hongbin Zhang, Ulf Wiedwald, Christina S. Birkel

In contrast to ternary oxides, the number of known ternary nitrides is an order of magnitude lower, which is partially the result of their less exothermic free energy of formation and the resulting lower thermodynamic stability. This challenges experimentalists to continuously explore the synthetic parameter space and push toward new nitride phases. Here, we demonstrate the synthesis of a hitherto unknown orthorhombic structure of Cr3GeN, which typically crystallizes in a tetragonal structure. As derived from density functional theory calculations, formation energies of both phases are similar, and orthorhombic Cr3GeN can be stabilized by choosing lower reaction temperatures. According to detailed thermodynamic analysis, the new compound is stable up to 500 °C and exhibits the same phase transitions as the tetragonal phase at higher temperatures. Magnetic characterization suggests antiferromagnetic order for both polymorphs.

中文翻译:

Cr3GeN:具有正交反钙钛矿结构的氮化物

与三元氧化物相比,已知的三元氮化物的数量要低一个数量级,部分原因是它们的形成放热自由能较低,因此热力学稳定性较低。这挑战了实验人员不断探索合成参数空间并推动新的氮化物相。在这里,我们展示了迄今为止未知的 Cr 3 GeN正交结构的合成,它通常以四方结构结晶。由密度泛函理论计算得出,两相的形成能相近,斜方晶系Cr 3可以通过选择较低的反应温度来稳定 GeN。根据详细的热力学分析,新化合物在高达 500 °C 的温度下稳定,并在更高温度下表现出与四方相相同的相变。磁性表征表明两种多晶型物的反铁磁顺序。
更新日期:2022-11-15
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