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

Seon Mi Park, Sung Jin Kim, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

20 Citations (Scopus)

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. 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
Volume175
Issue number2
DOIs
Publication statusPublished - Nov 2003

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tunnels
Tunnels
Ethane
tetrahedrons
ethane
Band structure
Single crystals
Ions
Semiconductor materials
Fluxes
tubes
X ray diffraction
single crystals
cross sections
diffraction
ions
x rays
interactions

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Ga-Ga bonding and tunnel framework in the new Zintl phase Ba 3Ga4Sb5 . / Park, Seon Mi; Kim, Sung Jin; Kanatzidis, Mercouri G.

In: Journal of Solid State Chemistry, Vol. 175, No. 2, 11.2003, p. 310-315.

Research output: Contribution to journalArticle

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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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