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Powder X-ray structural analysis and bandgap measurements for (CaxSr2−x)MnWO6 (x = 0.25, 0.5, 0.75, 1.5, 1.75)

Published online by Cambridge University Press:  01 June 2022

Winnie Wong-Ng Open the ORCID record for Winnie Wong-Ng [Opens in a new window] ,
Yuqi Yang ,
YuCheng Lan ,
Guangyao Liu Open the ORCID record for Guangyao Liu [Opens in a new window] ,
Amrit Kafle ,
Weifang Liu ,
Jie Hou ,
Donald Windover ,
Qing Huang  and
Sergiy Krylyuk
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Winnie Wong-Ng*
Affiliation:
Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Yuqi Yang
Affiliation:
Institute of Materials Science and Engineering, Sichuan University of Science and Engineering, Zigong 643000, China
YuCheng Lan
Affiliation:
Physics Department, Morgan State University, Baltimore, MD, USA
Guangyao Liu
Affiliation:
State Key Laboratory of Geological Processes and Mineral Resources, and Institute of Earth Sciences, China University of Geosciences, Bejing 100083, China
Amrit Kafle
Affiliation:
Physics Department, Catholic University, Washington, DC 20064, USA
Weifang Liu
Affiliation:
School of Science, Tianjin University, Tianjin 300072, China
Jie Hou
Affiliation:
Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Donald Windover
Affiliation:
Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Qing Huang
Affiliation:
NIST Center for Neutron Research (NCNR), National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Sergiy Krylyuk
Affiliation:
Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
James A. Kaduk
Affiliation:
Department of Chemistry, Illinois Institute of Technology, Chicago, IL 60616, USA Department of Physics, North Central College, Naperville, IL 60540, USA
*
a)Author to whom correspondence should be addressed. Electronic mail: winnie.wong-ng@nist.gov
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Abstract

The structure, powder diffraction patterns and bandgap measurements of a series of manganese- and tungsten-containing alkaline-earth double perovskites (CaxSr2−x)MnWO6 (x = 0.25, 0.5, 0.75, 1.5, 1.75) have been investigated. Powder X-ray diffraction patterns of this series of compounds measured at room temperature have been submitted to be included in the Powder Diffraction File (PDF). These compounds crystallize in monoclinic space group P21/n (No.14). From (Ca1.75 Sr0.25)MnWO6 to (Ca0.25Sr1.75)MnWO6, lattice parameters a range from 5.6729(2) Å to 5.6774(4) Å, b from 5.5160(2) Å to 5.6638(4) Å, c from 7.8741(3) Å to 8.0051(4) Å, V from 240.39(2) Å3 to 257.410(12) Å3, and Z = 2. These compounds are pseudo-tetragonal. They all consist of distorted MnO6 and WO6 octahedra with rotational mismatch angles and tilt angles with respect to each other. For (CaxSr2−x)MnWO6, as x increases, the mismatch angles for MnO6 octahedra increase from 7.96 (6)° to 13.12(8)° and from 9.28(7)° to 14.87(9)° for WO6 octahedra. Correspondingly, the tilt angles range from 11.60(15)° to 14.20(3)° for MnO6, and from 13.34(2)° to 16.35(3)° for WO6. Bandgap measurements suggest that these compounds to be direct-allowed semiconductors with bandgaps ranging from 1.5 to 2.5 eV, indicating that members of (CaxSr2−x)MnWO6 are potential photocatalysts and photovoltaic materials that absorb visible light of the solar spectrum.

Keywords

(CaxSr2−x)MnWO6X-ray powder diffraction reference patternscrystal structuresbandgap measurementssemiconductors
Type
Technical Article
Information
Powder Diffraction , Volume 37 , Issue 3 , September 2022 , pp. 122 - 132
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Copyright
Copyright © The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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