TY - JOUR
T1 - Ga-Ga bonding and tunnel framework in the new Zintl phase Ba 3Ga4Sb5
AU - Park, Seon Mi
AU - Kim, Sung Jin
AU - Kanatzidis, Mercouri G.
N1 - 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.
PY - 2003/11
Y1 - 2003/11
N2 - 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.
AB - 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.
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U2 - 10.1016/S0022-4596(03)00293-7
DO - 10.1016/S0022-4596(03)00293-7
M3 - Article
AN - SCOPUS:0141922851
VL - 175
SP - 310
EP - 315
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
SN - 0022-4596
IS - 2
ER -