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Crystal structure of calcium cobalt orthophosphate, CaCo[Ca0.1Co0.9](PO4)2

Published online by Cambridge University Press:  01 March 2012

Koichiro Fukuda ,
Hajime Hasegawa ,
Tomoyuki Iwata  and
Shinobu Hashimoto
Koichiro Fukuda*
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Hajime Hasegawa
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Tomoyuki Iwata
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
Shinobu Hashimoto
Affiliation:
Department of Environmental and Materials Engineering, Nagoya Institute of Technology, Nagoya 466-8555, Japan
*
a)Electronic mail: fukuda.koichiro@nitech.ac.jp
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Abstract

Crystal structure of Ca1.1Co1.9(PO4)2 was successfully determined from laboratory X-ray powder diffraction data (Co Kα) using direct methods and the Rietveld refinement. The crystal structure was found to be monoclinic (space group P21∕n, Z=4) with lattice dimensions of a=1.452 67(5) nm, b=0.494 34(1) nm, c=0.867 50(3) nm, β=92.316(1)°, and V=0.622 45(3) nm3. The final reliability indices calculated from the Rietveld refinement were Rwp=3.93%, Rp=3.02%, RB=4.10%, and S=1.48. Both Co and Ca atoms were distributed over the 2a and 2d sites with a preference of Ca at the 2d site. The coexistence of Co and Ca on the 2a and 2d sites is indispensable for stabilizing Ca1.1Co1.9(PO4)2 in the Ca3(PO4)2-Co3(PO4)2 system.

Keywords

calcium cobalt orthophosphatecrystal structurepowder diffractiondirect methodsRietveld refinement
Type
Technical Articles
Information
Powder Diffraction , Volume 21 , Issue 3 , September 2006 , pp. 220 - 224
Copyright
Copyright © Cambridge University Press 2006

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