TY - JOUR
T1 - Cr3GeN
T2 - A Nitride with Orthorhombic Antiperovskite Structure
AU - Reitz, Andreas
AU - Pazniak, Hanna
AU - Shen, Chen
AU - Singh, Harish K.
AU - Jayanthi, K.
AU - Kubitza, Niels
AU - Navrotsky, Alexandra
AU - Zhang, Hongbin
AU - Wiedwald, Ulf
AU - Birkel, Christina S.
N1 - Publisher Copyright:
© 2022 American Chemical Society.
PY - 2022/12/13
Y1 - 2022/12/13
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.chemmater.2c01524
DO - 10.1021/acs.chemmater.2c01524
M3 - Article
AN - SCOPUS:85141993528
SN - 0897-4756
VL - 34
SP - 10304
EP - 10310
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 23
ER -