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Article
Polyhedral clusters in solids. Electronic structure of pentlandite
Journal of the American Chemical Society (1987)
  • Jeremy K. Burdett, University of Chicago
  • Gordon J. Miller, University of Chicago
Abstract
The pentlandite structures are transition-metal sulfides that contain distinguishable metal atom cubes and exist
only for certain combinations of the Fe group elements, Co9S8 being the only known binary phase. In this paper, we assemble the structure from the naked cube cluster after demonstrating the inadequacies of a ligand field analysis in rationalizing its physical properties. Molecular analogues also exist that exhibit different structural and physical features based upon the influence of a few orbitals near the HOMO-LUMO gap. We stress the importance of the octahedrally coordinated metals to the Co8S8 framework and how it contributes to the stability of Co9S8. Finally, the relative stabilities of various structural alternatives, both observed and hypothetical, for transition-metal sulfides of stoichiometry MS with tetrahedrally coordinated metal atoms are examined as a function of d-count by using the method of moments.
Publication Date
1987
DOI
10.1021/ja00247a039
Publisher Statement
Reprinted (adapted) with permission from J. Am. Chem. Soc., 1987, 109 (13), pp 4081–4091. Copyright 1987 American Chemical Society.
Citation Information
Jeremy K. Burdett and Gordon J. Miller. "Polyhedral clusters in solids. Electronic structure of pentlandite" Journal of the American Chemical Society Vol. 109 Iss. 13 (1987) p. 4081 - 4091
Available at: http://works.bepress.com/gordon-miller/13/