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



Winnie Wong-Ng, YuQi Yang, Yu-Cheng Lan, GuangYao Liu, Amrit Kafle, Weifang Liu, Jie Hou, Donald Windover, Qingzhen Huang, Sergiy Krylyuk, James A. Kaduk


The structure, powder diffraction patterns and band gap 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. Band gap measurements suggest these compounds to be direct allowed semiconductors with band gaps ranging from 1.5 eV 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.
Powder Diffraction


(CaxSr1-x)2MnWO6, X-ray powder diffraction reference patterns, crystal structures, band gap measurements, semiconductors


Wong-Ng, W. , Yang, Y. , Lan, Y. , Liu, G. , Kafle, A. , Liu, W. , Hou, J. , Windover, D. , Huang, Q. , Krylyuk, S. and Kaduk, J. (2022), Powder X-ray structural analysis and band gap measurements for (CaxSr2-x)MnWO6 (x = 0.25, 0.5, 0.75, 1.5, 1.75)., Powder Diffraction, [online],, (Accessed April 14, 2024)
Created June 1, 2022, Updated November 29, 2022