Quick Search:    advanced search

GSW Home   GeoRef Home   My GSW Alerts   Contact GSW   About GSW   Journals List   Help

This Article Figures Only Full Text Full Text (PDF) Alert me when this article is cited Alert me if a correction is posted Services Email this article to a friend Similar articles in this journal Similar articles in Web of Science Alert me to new issues of the journal Download to citation manager Citing Articles Citing Articles via HighWire Citing Articles via Web of Science (3) Citing Articles via Google Scholar Google Scholar Articles by Ding, Y. Articles by Prewitt, C. T. Search for Related Content GeoRef GeoRef Citation

Possible Fe/Cu ordering schemes in the 2a superstructure of bornite (Cu₅FeS₄)

¹ The Morton K. Blaustein Department of Earth and Planetary Sciences, Johns Hopkins University, Baltimore, Maryland 21218, U.S.A.
² Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road, NW, Washington, D.C. 20015, U.S.A.

Correspondence: ^* E-mail: yding{at}hpcat.aps.anl.gov

Based on magnetic structure and TEM studies of bornite we propose a new 2a Fe/Cu ordered superstructure model with symmetry F3m and formula Cu₈Fe₄S₈. First principles calculations (LAPW implemented in WIEN97 code) of two Fe/Cu ordering schemes indicate that, at the ground state, the Fe atoms should fill the tetrahedral sites of sulfur atoms in the anti-fluorite cube, and the vacancies are associated with Cu atoms in the zincblende cube of the superstructure. The calculated magnetic moment of iron in the Fe/Cu-ordered structure is about 4 µ_ß which was not expected from previous work because bornite has both covalent and metallic bonds that make crystal-field theory inappropriate for explaining the magnetic moment of Fe. High-resolution transmission electron microscopy (HRTEM) image simulations for the newly proposed structure model are much closer to experimental HRTEM images than those for the model proposed by Kanazawa et al. (1978).

This article has been cited by other articles:

				E. Makovicky Crystal Structures of Sulfides and Other Chalcogenides Reviews in Mineralogy and Geochemistry, January 1, 2006; 61(1): 7 - 125. [Full Text] [PDF]

				R. O. Sack and D. S. Ebel Thermochemistry of Sulfide Mineral Solutions Reviews in Mineralogy and Geochemistry, January 1, 2006; 61(1): 265 - 364. [Full Text] [PDF]