Ga-Ga bonding and tunnel framework in the new Zintl phase Ba 3Ga4Sb5

Seon Mi Park, Sung Jin Kim, Mercouri G. Kanatzidis

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21 Scopus citations


A new Zintl phase Ba3Ga4Sb5 was obtained from the reaction of Ba and Sb in excess Ga flux at 1000°C, and its structure was determined with single-crystal X-ray diffraction methods. It crystallizes in the orthorhombic space group Pnma (No. 62) with a=13.248(3)Å, b=4.5085(9)Å, c=24.374(5)Å and Z=4. Ba 3Ga4Sb5 has a three-dimensional [Ga 4Sb5]6- framework featuring large tunnels running along the b-axis and accommodating the Ba ions. The structure also has small tube-like tunnels of pentagonal and rhombic cross-sections. The structure contains ethane-like dimeric Sb3Ga-GaSb3 units and GaSb4 tetrahedra that are connected to form 12- and 14-membered tunnels. Band structure calculations confirm that the material is a semiconductor and indicate that the structure is stabilized by strong Ga-Ga covalent bonding interactions.

Original languageEnglish
Pages (from-to)310-315
Number of pages6
JournalJournal of Solid State Chemistry
Issue number2
StatePublished - Nov 2003

Bibliographical note

Funding Information:
Financial support from Korea Research Foundation (KRF-2000-015-DP0224) and from the Department of Energy (Grant No. DE-FG02-99ER45793) is gratefully acknowledged. M.G.K. acknowledges a fellowship from the Guggenheim Foundation.


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