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Crystal chemistry, X-ray diffraction reference patterns, and bandgap studies for (BaxSr1–x)2CoWO6 (x = 0.1, 0.2, 0.3, 0.5, 0.7, and 0.9)

Published online by Cambridge University Press:  23 June 2020

W. Wong-Ng Open the ORCID record for W. Wong-Ng [Opens in a new window] ,
G. Y. Liu Open the ORCID record for G. Y. Liu [Opens in a new window] ,
D. D. Shi ,
Y. Q. Yang ,
R. Derbeshi ,
D. Windover  and
J. A. Kaduk Open the ORCID record for J. A. Kaduk [Opens in a new window]
W. Wong-Ng
Affiliation:
National Institute of Standards and Technology, Materials Measurement Science Division, Gaithersburg, Maryland20899, USA
G. Y. Liu*
Affiliation:
State Key Laboratory of Geological Processes and Mineral Resources, and Institute of Earth Sciences, China University of Geosciences, Beijing100083, China
D. D. Shi
Affiliation:
State Key Laboratory of Geological Processes and Mineral Resources, and Institute of Earth Sciences, China University of Geosciences, Beijing100083, China
Y. Q. Yang
Affiliation:
Institute of Materials Science and Engineering, Sichuan University of Science and Engineering, Zigong643000, China
R. Derbeshi
Affiliation:
National Institute of Standards and Technology, Materials Measurement Science Division, Gaithersburg, Maryland20899, USA
D. Windover
Affiliation:
National Institute of Standards and Technology, Materials Measurement Science Division, Gaithersburg, Maryland20899, USA
J. A. Kaduk
Affiliation:
Illinois Institute of Technology, Department of Chemistry and Biochemistry, Chicago, Illinois60616, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: guangyaoliu@hotmail.com
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Abstract

X-ray reference powder patterns and structures have been determined for a series of cobalt- and tungsten-containing cubic alkaline-earth perovskites, (BaxSr1–x)2CoWO6 (x = 0.1, 0.2, 0.3, 0.5, 0.7, and 0.9). The structure of the end members of the series, Sr2CoWO6 and Ba2CoWO6, were tetragonal and cubic, respectively, agreeing with the literature data. From Rietveld refinements, it was found that when x = 0.1 and 0.2, the structure was tetragonal I4/m (a = 5.60481(6) and 5.62305(11) Å and c = 7.97989(12) and 7.9847(2) Å, respectively; Z = 2). When x > 0.2, the structure was cubic (Fm$\bar{3}$m, No. 225; Z = 4) (from x = 0.3 to 0.9, a increases from 7.98399(13) to 8.08871(10) Å). This tetragonal series of compounds exhibit the characteristics of a distorted double-perovskite structure. The bond valence sum values for the alkaline-earth (Ba, Sr) sites in all (BaxSr1−x)2CoWO6 members are greater than the ideal value of 2.0, indicating over-bonding situation, whereas for the W sites, as x increases, a change from under-bonding to slightly over-bonding situation was observed. Density functional theory calculations revealed that while Sr2CoWO6 is a semiconductor, Ba2CoWO6 and SrBaCoWO6 are half-metals. Powder X-ray diffraction patterns of this series of compounds (BaxSr1−x)2CoWO6, with x = 0.1, 0.2, 0.3, 0.5, 0.7, and 0.9, have been submitted to be included in the Powder Diffraction File.

Keywords

(BaxSr1−x)2CoWO6crystal structurepowder X-ray diffraction patternssemiconductorhalf-metals

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Type
Technical Article
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Powder Diffraction , Volume 35 , Issue 3 , September 2020 , pp. 197 - 205
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Copyright © 2020 International Centre for Diffraction Data

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