Ba11Cd8Bi14: bismuth zigzag chains in a ternary alkaline-earth transition-metal Zintl phase.

Clicks: 326
ID: 47409
2006
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Abstract
A new transition-metal-containing Zintl phase, Ba11Cd8Bi14, has been synthesized by a Cd-flux reaction, and its structure has been determined by a single-crystal X-ray diffraction. Ba11Cd8Bi14 crystallizes in the monoclinic space group C2/m (No. 12, Z = 2) with a = 28.193(8) A, b = 4.8932(14) A, c = 16.823(5) A, and beta = 90.836(4) degrees , taken at -150 degrees C (R1 = 0.0407, wR2 = 0.1016). The structure can be described as being built of complex polyanionic [Cd8Bi14]22- layers running along the b axis, which are separated by the Ba2+ cations. An interesting feature of these layers is that they are composed of novel centrosymmetric chains of corner- and edge-shared CdBi4 tetrahedra, interconnected through exo-Bi-Bi bonds. These bonds connect terminal Bi atoms from adjacent chains in such a way that infinite zigzag chains of bismuth parallel to the same direction are formed. Electronic band structure calculations performed using the TB-LMTO-ASA method show a very small band gap, suggesting a narrow-gap semiconducting or poor metallic behavior for Ba11Cd8Bi14. The crystal orbital Hamilton population (COHP) analysis on the homo- and heteroatomic interactions in this structure is reported as well.
Reference Key
xia2006ba11cd8bi14inorganic Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Xia, Sheng-Qing;Bobev, Svilen;
Journal Inorganic chemistry
Year 2006
DOI
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Keywords
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