Ga-Ga bonding and tunnel framework in the new Zintl phase Ba3Ga4Sb5 |
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Authors: | Seon-Mi Park Mercouri G Kanatzidis |
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Affiliation: | a Department of Chemistry, Ewha Womans University, Seoul 120-750, South Koreab Department of Chemistry and Center for Fundamental Materials Research, Michigan State University, 320 Chemistry Bldg., East Lansing, MI 48824, USA |
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Abstract: | 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. Ba3Ga4Sb5 has a three-dimensional [Ga4Sb5]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. |
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