Temperature-Dependent Raman Spectroscopic Study of the Double Molybdate KBi(MoO4)2

In situ high-temperature Raman spectra of polycrystalline KBi(MoO4)2 were recorded from room temperature to 1073 K. Thermal stability of the monoclinic KBi(MoO4)2 was examined by temperature-dependent XRD. The monoclinic phase transformed into the scheelite tetragonal structure at 833 K, and then to...

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Published inMaterials Vol. 13; no. 23; p. 5453
Main Authors Wang, Min, Wang, Changhao, Wang, Jian, Lu, Liming, Gong, Xiaoye, Tang, Xiaohui, Zhang, Fu, You, Jinglin
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 30.11.2020
MDPI
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Summary:In situ high-temperature Raman spectra of polycrystalline KBi(MoO4)2 were recorded from room temperature to 1073 K. Thermal stability of the monoclinic KBi(MoO4)2 was examined by temperature-dependent XRD. The monoclinic phase transformed into the scheelite tetragonal structure at 833 K, and then to the monoclinic phase at 773 K. Quantum chemistry ab initio calculation was performed to simulate the Raman spectra of the structure of KBi(MoO4)2 high-temperature melt. The experimental Raman band at 1023 K was deconvoluted into seven Gaussian peaks, and the calculated results were in good agreement with the experimental data. Therefore, the vibrational modes of Raman peaks of molten KBi(MoO4)2 were assigned. It was confirmed that the isolated structure of [Bi(MoO4)2]− monomer, consisting of Mo6+ centers and Bi3+ sub-centers connected by edge-sharing, mainly exists in the melt of KBi(MoO4)2.
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content type line 23
ISSN:1996-1944
1996-1944
DOI:10.3390/ma13235453