Ba14Zn5-xAl22+x: A new polar intermetallic compound with a novel 2D network

Chi-Shen Lee, Gordon J. Miller*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

A new ternary, intermetallic compound, Ba14Zn5-xAl22+x, was synthesized by heating the pure elements at 900°C. This compound crystallizes in the monoclinic space group I2/m, Z=2, with a=10.474(2)Å, b=6.0834(14)Å, c=34.697(8)Å and β=90.814(4)°. The crystal structure of Ba14Zn5-xAl22+x consists of [Zn5-xAl22+x] slabs that are built with a novel, two-dimensional (2D) network of Zn and Al atoms involving eight-membered rings sandwiched between two layers of trigonal bipyramids interconnected by three-center bonding. Tight-binding, linear muffin-tin orbital (TB-LMTO-ASA) calculations have been performed to understand the relationship between composition and orbital interactions in the electronegative element framework. This new structure is closely related to the high-pressure, cubic Laves-type structure of BaAl2 as well as the ambient pressure binary compound, Ba7Al13. The degree of valence electron charge transfer from the electropositive Ba atoms is related to the Al:Ba molar ratio in the Ba-Zn-Al system.

Original languageEnglish
Pages (from-to)94-105
Number of pages12
JournalJournal of Solid State Chemistry
Volume170
Issue number1
DOIs
StatePublished - 1 Jan 2003

Keywords

  • Crystal structure
  • Electronic structure
  • Intermetallics

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