Molecular interstitials: an analysis of the gadolinium carbide chloride, Gd2C2Cl2Inorganic Chemistry (1986)
The recently synthesized compound Gd2C2Cl2 contains distinct C2 dimers occupying the octahedral holes of two adjacent close-packed planes of Gd atoms. By assignment of an effective charge of -4 to C2, the observed C-C distance is rationalized from the C2MO diagram, since the n* level is half-occupied. In this contribution, we examine the electronic structure, while essentially no metal-metal bonding exists at all. The metallic behavior of Gd2C2Cl2 is due to the metal-carbon interaction leading to dispersion of the two C2 n* bands. We also consider the rotation of the C2 unit away from the tetragonal axis of the octahedral interstice as in the conceptual transition from CsC2 to FeS2 structure type.
Citation InformationGordon J. Miller, Jeremy K. Burdett, Christine Schwartz and Arndt Simon. "Molecular interstitials: an analysis of the gadolinium carbide chloride, Gd2C2Cl2" Inorganic Chemistry Vol. 25 Iss. 24 (1986) p. 4437 - 4444
Available at: http://works.bepress.com/gordon-miller/11/