New carbide Zintl phases Ca11E3C8 (E = Sn, Pb) were grown from reactions of carbon and heavy tetrelides in Ca/Li flux.  They form with a new structure type in space group P21/c (a= 13.1877(9)�, b=10.6915(7)�, c=14.2148(9)� for E=Sn and a=13.2117(8)�, b=10.702(7)� and c=14.2493(9)� for E=Pb)  The structure features isolated E4- anions as well as acetylide (C22-) and allenylide (C34-) anions.  This phase is charge-balanced, which suggests a Zintl phase which should act as a semiconductor.  DOS calculations show a band-gap of 0.1 eV in Ca11Sn3C8, but an overlap at the Fermi energy for Ca11Pb3C8.  SQUID is used to determine the electronic character of the phase.  Mass Spectrometry is used to explore the reactivity of the carbide anions with water and other small molecules.  Preliminary Ca/Li flux reactions of carbon with indium in place of tin or lead have also produced a new phase containing the C22- anion.

Crystallization of carbide zintl phases from Ca/Li flux

244th National Meeting (2012)

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