Campus Units

Ames Laboratory, Chemistry, Physics and Astronomy

Document Type

Article

Publication Version

Published Version

Publication Date

2003

Journal or Book Title

Inorganic Chemistry

Volume

42

Issue

25

First Page

8371

Last Page

8376

DOI

10.1021/ic034927m

Abstract

Single crystals of TaAl3 were grown at high temperatures from an Al-rich, binary solution. TaAl3 adopts the D022 structure type, space group I4/mmm with a = 3.8412(5) Å, c = 8.5402(17) Å, and Z = 2. The structure type, which is the preferred structure for all group 5 trialuminides and TiAl3 as well as the high-temperature form of HfAl3, is a binary coloring of the face-centered-cubic (fcc) arrangement. The distribution of Ta atoms creates a three-dimensional network of vertex and edge-sharing square pyramids of Al atoms. Temperature-dependent electrical resistivity and magnetic susceptibility measurements are consistent with TaAl3 being a metallic compound with a relatively low density of states at the Fermi surface. Furthermore, tight-binding electronic structure calculations are utilized to describe the bonding in these compounds and to compare their stability with respect to the alternative fcc-related, e.g., the D023 (ZrAl3-type) and the L12 (AuCu3-type), structures. A modified Wade's rule argument provides insights into the structural preferences.

Comments

Reprinted (adapted) with permission from Inorg. Chem., 2003, 42 (25), pp 8371–8376. Copyright 2003 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Share

COinS