Extending interstitial tetrelides into carbides: synthesis and crystal and electronic structures- of RE<sub>2</sub>Co<sub>2</sub>AlC (RE = La, Pr, Nd)

Nesterenko, S.N.; Tursina, A.I.; Kuznetsov, A.N.

Авторы: Nesterenko Sergey N., Tursina Anna I., Kuznetsov Alexey N.
Журнал: Dalton Transactions
Год издания: 2023
Издательство: Royal Society of Chemistry
Местоположение издательства: United Kingdom
DOI: 10.1039/d3dt01877f
Аннотация: New quaternary compounds RE2Co2AlC (RE = La, Pr, Nd) of the filled W2CoB2 structure type were synthesized by the reaction of samples with the nominal composition RE40Co40Al20 (RE = La, Pr, Nd) and carbon. Single crystal X-ray diffraction data show that the RE2Co2AlC compounds crystallize in a body-centered orthorhombic space group Immm (oI12) with Z = 2 and a = 4.1841(11) Å, b = 6.1161(15) Å, c = 9.091(2) Å (La2Co2AlC); a = 4.1290(9) Å, b = 6.1152(18) Å, c = 8.844(3) Å (Pr2Co2AlC); a = 4.1168(15) Å, b = 6.1131(17) Å, c = 8.792(5) Å (Nd2Co2AlC) and are isotypic to the recently reported Nd2Co2SiC. The structures can be described as interstitial carbides of the W2CoB2 structure type with carbon atoms fully occupying the octahedral voids, which leads to the anisotropic expansion of the unit cell, more pronounced along the b-axis. Electronic structure calculations predict the RE2Co2AlC (RE = La, Pr, Nd) compounds to be metallic. The relative stability of the La2Co2AlX structures where X = C, O, Si, or a vacancy was investigated based on the bonding analysis, which emphasizes the important role that carbon plays in stabilizing the structural motif.
Добавил в систему: Кузнецов Алексей Николаевич

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Extending interstitial tetrelides into carbides: synthesis and crystal and electronic structures- of RE<sub>2</sub>Co<sub>2</sub>AlC (RE = La, Pr, Nd)статья

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