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Article
“Nanoscale Zippers” in Gd5(SixGe1-x)4:  Symmetry and Chemical Influences on the Nanoscale Zipping Action
Inorganic Chemistry
  • Wonyoung Choe, Iowa State University
  • Alexandra O. Pecharsky, Iowa State University
  • Michael Worle, ETH Hoenggerberg
  • Gordon J. Miller, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2003
DOI
10.1021/ic034941z
Abstract
One critical parameter influencing the structural nature of the phase transitions in magnetocaloric materials Gd5(SixGe1-x)4 is the Si/Ge ratio (x/1 − x), because transition temperatures and structures depend crucially on this value. In this study, single-crystal X-ray diffraction indicates that Si and Ge atoms are neither completely ordered nor randomly mixed among the three crystallographic sites for these elements in these structures. Ge atoms enrich the T sites linking the characteristic slabs in these structures, while Si atoms enrich the T sites within them. Decomposition of the total energy into site and bond energy terms provides a rationale for the observed distribution, which can be explained by symmetry and electronegativity arguments. For any composition in Gd5(SixGe1-x)4, a structure map is presented that will allow for a rapid assessment of the specific structure type.
Comments

Reprinted (adapted) with permission from Inorg. Chem., 2003, 42 (25), pp 8223–8229. Copyright 2003 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Wonyoung Choe, Alexandra O. Pecharsky, Michael Worle and Gordon J. Miller. "“Nanoscale Zippers” in Gd5(SixGe1-x)4:  Symmetry and Chemical Influences on the Nanoscale Zipping Action" Inorganic Chemistry Vol. 42 Iss. 25 (2003) p. 8223 - 8229
Available at: http://works.bepress.com/gordon-miller/53/