Composition−Structure Relationships in Polar Intermetallics: Experimental and Theoretical Studies of LaNi1+xAl6-x (x = 0.44)Inorganic Chemistry
Publication VersionPublished Version
AbstractA new ternary aluminide, LaNi1+xAl6-x (x = 0.44), has been synthesized from La, Ni, and Al in sealed silica tubes. Its structure, determined by single-crystal X-ray diffraction, is tetragonal P4/mmm (No. 123) with Z = 1 and has the lattice parameters a = 4.200(8) and c = 8.080(8) Å. Refinement based on Fo2 yielded R1 = 0.0197 and wR2 = 0.020 [I > 2σ(I)]. The compound adopts a structure type previously observed in SrAu2Ga5 and EuAu2Ga5. The atomic arrangement is closely related to the one in BaAl4 as well as in other rare-earth gallide compounds such as LaNi0.6Ga6, HoCoGa5, Ce4Ni2Ga20, Ce4Ni2Ga17, Ce4NiGa18, and Ce3Ni2Ga15. This structure exhibits a large open cavity which may be filled by a guest atom. Band structure calculations using density functional theory have been carried out to understand the stability of this new compound.
Copyright OwnerAmerican Chemical Society
Citation InformationDelphine Gout, Evan Benbow, Olivier Gourdon and Gordon J. Miller. "Composition−Structure Relationships in Polar Intermetallics: Experimental and Theoretical Studies of LaNi1+xAl6-x (x = 0.44)" Inorganic Chemistry Vol. 43 Iss. 15 (2004) p. 4604 - 4609
Available at: http://works.bepress.com/gordon-miller/25/