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Structure and X-ray powder reference patterns for hexagonal perovskite-related phases, (Sr0.8Ca0.2)5Co4O12 and Sr6Co5O15

Published online by Cambridge University Press:  05 March 2012

W. Wong-Ng ,
J. A. Kaduk  and
G. Liu
W. Wong-Ng*
Affiliation:
Ceramics Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
J. A. Kaduk
Affiliation:
Poly Crystallography, Inc., Naperville, Illinois 60540
G. Liu
Affiliation:
Ceramics Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
*
a)Author to whom correspondence should be addressed. Electronic mail: winnie.wong-ng@nist.gov
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Abstract

Two selected members of the homologous series An+2BBn′O3n+3 (A=Sr and Ca; B and B′=Co) have been investigated for their crystal structures because of their potential applications as thermoelectric materials. A combined Rietveld refinement and spin-polarized magnetic geometry optimization technique was employed for the structural studies. Both the n=3 member, (Sr0.8Ca0.2)5Co4O12, and the n=4 member, Sr6Co5O15, have distorted hexagonal perovskite-related structures that possess one-dimensional cobalt oxide chains separated by alkaline-earth cations. The linear chains consist of one unit of CoO6 trigonal prism alternating with n units of CoO6 octahedra. Crystal structures and reference powder X-ray diffraction patterns of (Sr0.8Ca0.2)5Co4O11 [P3c1, a=9.4196(2) Å, c=19.9857(6) Å, V=825.83 Å3, and Dx=5.358 g/cm3] and Sr6Co5O15 [R32, a=9.497 64(12) Å, c=12.3956(2) Å, V=968.34 Å3, and Dx=5.455 g/cm3] are reported.

Keywords

thermoelectric materialsAn+2BBn′O3n+3 homologous series(Sr0.8Ca0.2)5Co4O12Sr6Co5O15crystal structurereference patterns
Type
Technical Articles
Information
Powder Diffraction , Volume 26 , Issue 1 , March 2011 , pp. 22 - 30
Copyright
Copyright © Cambridge University Press 2011

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