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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: [email protected]
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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
Type
Technical Article
Information
Powder Diffraction , Volume 35 , Issue 3 , September 2020 , pp. 197 - 205
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Copyright
Copyright © 2020 International Centre for Diffraction Data

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References

Blasse, G. (1965). “Some magnetic properties of mixed metal oxides with ordered perovskite structure,” Philips Res. Rep. 20, 327.Google Scholar
Brese, N. E. and O'Keeffe, M. (1991). “Bond-valence parameters for solids,” Acta Crystallogr. B 47, 192–197.CrossRefGoogle Scholar
Brown, I. D. and Altermatt, D. (1985). “Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database,” Acta Crystallogr. B 41, 244–247.CrossRefGoogle Scholar
Cox, D. E., Shirane, G., and Frazer, B. C. (1967). “Neutron-diffraction study of anti-ferromagnetic Ba2CoWO6 and Ba2NiWO6,” J. Appl. Phys. 38, 1459.CrossRefGoogle Scholar
Elk package (2018). Elk, an all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network. The code is freely available under the GNU General Public License (version 6.3.2, 2018).Google Scholar
Fresia, E. J., Katz, L., and Ward, R. (1959). “Cation substitution in perovskite-like phases,” J. Am. Chem. Soc. 81, 4783.CrossRefGoogle Scholar
Galasso, F. (1969). Structure, Properties and Preparation of Perovskite-Type Compounds (Pergamon Press, Oxford).Google Scholar
Gateshki, M., Igartua, J. M., and Hernandez-Bocanegra, E. (2003). “X-ray powder diffraction results for the phase transitions in Sr2MWO6 (M = Ni, Zn, Co, Cu) double perovskite oxides,” J. Phys. Condens. Matter. 15, 6199.CrossRefGoogle Scholar
Glazer, A. M. (1972). “The classification of tilted octahedra in perovskites,” Acta Crystallogr. B 28, 3384.CrossRefGoogle Scholar
Kupriyanov, M. F. and Fesenko, E. G. (1962). “X-ray diffraction study of phase transitions in some perovskites,” Kristallografiya 7, 451–453.Google Scholar
Larson, A. C. and von Dreele, R. B. (2004). “General Structure Analysis System (GSAS),” Los Alamos National Laboratory Report LAUR 86-748, Los Alamos, USA.Google Scholar
Lòpez, C. A., Saleta, M. E., Curiale, J., and Sānchez, R. D. (2012). “Crystal field effect on the effective magnetic moment in A 2CoWO6 (A= Ca, Sr and Ba),” Mater. Res. Bull. 47, 1158–1163.CrossRefGoogle Scholar
Manoun, B., Ezzahi, A., Benmokhtar, S., Bihc, L., Tamraoui, Y., Haloui, R., Mirinioui, F., Addakiri, S., Igartua, J. M., and Lazor, P. (2013). “X-ray diffraction and Raman spectroscopy studies of temperature and composition induced phase transitions in Ba2−xSrxMWO6 (M = Ni, Co and 0 ⩽ x ⩽ 2) double perovskite oxides,” J. Mol. Struct. 1045, 1–14.CrossRefGoogle Scholar
PDF (2019). Powder Diffraction File, produced by International Centre for Diffraction Data, 12 Campus Blvd., Newtown Squares, PA 19073-3273, USA.Google Scholar
Perdew, J., Burke, K., and Ernzerhof, M. (1996). “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865.CrossRefGoogle ScholarPubMed
Rietveld, H. M. (1969). “A profile refinement method for nuclear and magnetic structures,” J. Appl. Cryst. 2, 65–71.CrossRefGoogle Scholar
Solovyev, I. V., Dederichs, P. H., and Anisimov, V. I. (1994). “Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb,” Phys. Rev. B 50, 16861.CrossRefGoogle ScholarPubMed
Tritt, T. M. (1996). “Thermoelectrics run hot and cold,” Science 272, 1276–1277.CrossRefGoogle Scholar
Viola, M. C., Martínez-Lope, M. J., Alonso, J. A., Martínez, J. L., De Paoli, J. M., Pagola, S., Pedregosa, J. C., Fernández-Díaz, M. T., and Carbonio, R. E. (2003). “Structure and magnetic properties of Sr2CoWO6: an ordered double perovskite containing Co2+(HS) with unquenched orbital magnetic moment,” Chem. Mater. 15, 1655–1663.CrossRefGoogle Scholar
Woodward, P. M. (1997). “Octahedral tilting in perovskites. I. Geometrical considerations,” Acta Crystallogr. B 53, 32–43.CrossRefGoogle Scholar
Zhao, F., Yue, Z. X., Gui, Z. L., and Li, L. T. (2005). “Preparation, characterization and microwave dielectric properties of A 2BWO6 (A = Sr, Ba; B = Co, Ni, Zn) double perovskite ceramics,” Jpn. J. Appl. Phys. 44, 8066.CrossRefGoogle Scholar
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