How to build a homologous series from parent compounds: Synthesis, crystal, and electronic structures of La2Ni2Al·n(LaNi2Al)

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

Авторы: Tursina Anna I., Nesterenko Sergey N., Chernyshev Ilja V., Kuznetsov Alexey N.
Журнал: Journal of Solid State Chemistry
Год издания: 2024
Издательство: Elsevier B.V.
Местоположение издательства: Netherlands
Номер статьи: 124593
DOI: 10.1016/j.jssc.2024.124593
Аннотация: Rich in ternary intermetallics, La–Ni–Al system surprises again with the discovery of a new series of intergrowth compounds. Crystal structures of La4Ni6+xAl3-x (x = 0.3) and La5Ni8+xAl4-x (x = 0.34) were established from single-crystal diffraction data. Crystallizing within monoclinic space group C2/m with Z = 2, very close a and b cell dimensions and similar sets of atomic positions, new compounds represent their own structure types. The crystal structure of LaNi2Al was determined from powder X-ray data – it adopts a SrCu2Ga-type structure, space group R m, Z = 3. Combinations of the fragments of LaNi2Al and La2Ni2Al structures generate a new homologous series of intergrowth structures – La2Ni2Al·n(LaNi2Al) (n = 0 ÷ 3, ∞), with La2Ni2Al and LaNi2Al being the parent structures for n = 0 and n = ∞, respectively. The series is built by successive addition of one “LaNi2Al” block to the preceding member beginning with the La2Ni2Al compound as the first one. Coordination environment of each atom sort in the intergrowth structures is essentially identical to that in the parent compounds. Electronic structure calculations predict all compounds to be metallic and show a pattern of multi-center bonding between constituent atoms. Energies of formation of the members of the series are discussed based on the DFT calculations.
Добавил в систему: Кузнецов Алексей Николаевич

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How to build a homologous series from parent compounds: Synthesis, crystal, and electronic structures of La2Ni2Al·n(LaNi2Al)статья

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