A New Superstructure for the BaAl4-Structure Type:  An Experimental and Theoretical Study of La2NiAl7

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2005-01-01
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Gout, Delphine
Barker, Timothy
Gourdon, Olivier
Miller, Gordon
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Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

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Chemistry

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The Department of Chemistry was founded in 1880.

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Abstract

A new ternary aluminide, La2NiAl7, has been synthesized from the elements in sealed silica tubes. The crystal structure of La2NiAl7 was determined by single-crystal X-ray diffraction and crystallizes in the tetragonal space group I4mm (No. 123) with Z = 4 and lattice parameters a = 6.221(3) and c = 21.403(2) Å. Refinement based on F02 yielded R1 = 0.0313 and wR2 = 0.0392 [I > 2σ(I)]. It is a new structure type, which belongs to the family of BaAl4-related structures. The La2NiAl7 structure corresponds to a 3D superstructure (√2a × √2b × 2c) of the BaAl4-structure type, whereas La3Al11 is only a 1D superstructure (3a × b × c). Tight-binding band structure calculations using the density functional theory have been carried out to understand the structural stability of La2NiAl7 as well as La3Al11.

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Reprinted (adapted) with permission from Chem. Mater., 2005, 17 (14), pp 3661–3667. Copyright 2005 American Chemical Society.

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Sat Jan 01 00:00:00 UTC 2005
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