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Ab initio structure determination and Rietveld refinement of the crystal structure of (Pb0.6Cu0.4)Sr2PrCu207−x

Published online by Cambridge University Press:  10 January 2013

Ping Yang ,
K. Sivakumar ,
Hoong-Kun Fun ,
Tsong-Jen Lee ,
Huan-Chiu Ku  and
Chiou-Chu Lai
Ping Yang
Affiliation:
School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
K. Sivakumar
Affiliation:
School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
Hoong-Kun Fun*
Affiliation:
School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia
Tsong-Jen Lee
Affiliation:
Department of Physics, National Tsing Hua University, Hsinchu, 30043, Taiwan
Huan-Chiu Ku
Affiliation:
Department of Physics, National Tsing Hua University, Hsinchu, 30043, Taiwan
Chiou-Chu Lai
Affiliation:
Institute of Electronics, National Chiao Tung University, Hsinchu, 30039, Taiwan
*
c)Corresponding author.
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Abstract

Ab initio structure determination of new compound (Pb0.6Cu0.4)Sr2PrCu2O7−x was obtained at 300 and 100 K from X-ray powder diffraction data and refined by Rietveld technique. (Pb0.6Cu0.4)Sr2PrCu2O7−x has an isotypical structure with TlBa2CaCu2O7 (1212) at both 300 and 100 K. At 300 K, crystal data: (Pb0.522Cu0.4)Sr2PrCu206.53, Mr=681.293, tetragonal system, space group P4/lmmm, a = 3.8631(5)Å, c= 11.9134(2)Å, V= 177.79Å3, Z= 1, Dx, = 6.3631 g/cm3, μ=1036.549 cm−1 (λ=1.54051 Å), F(000) = 299.6, the structure was refined with 31 parameters to Rwp = 4.02%, Rp=2.96% for 3379 step intensities and Rb = 4.80%, Rf=5.17 for 143 reflections, “goodness of fit” S = 2.20. At 100 K, crystal data: (Pb0.547Cu0.4)Sr2PrCu2O6.89, Mr=692.232, tetragonal system, space group P4/mmm, a = 3.8580(2) Å, c= 11.8898(5) Å, Z=1, Dx = 6.4953 g/cm3, μ= 1053.235 cm−1 (λ=1.54051 Å), F(000) = 304.6, the structure was refined with 32 parameters to Rwp = 5.53%, Rp=4.22% for 2574 step intensities and Rb = 6.11%, Rf=5.31% for 111 reflection, “goodness of fit” S= 1.79. Moreover, the composition of Pb was refined to 0.522 at 300 K and to 0.547 at 100 K as compared with the stoichiometric composition 0.6.

Keywords

ab initio structure determinationRietveld analysispowder diffractionhigh Tc materialcrystalline structure
Type
Research Article
Information
Powder Diffraction , Volume 10 , Issue 3 , September 1995 , pp. 154 - 158
Copyright
Copyright © Cambridge University Press 1995

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Footnotes

a)Permanent address: National Laboratory of Solid State Microstructure Physics, Nanjing University, Nanjing 210008, PR. China.
b)On leave from: Department of Physics, Anna University, Madras 600025, India.

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