Temperature-Dependent Raman Spectroscopic Study of the Double Molybdate KBi(MoO4)2 |
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| Authors: | Min Wang Changhao Wang Jian Wang Liming Lu Xiaoye Gong Xiaohui Tang Fu Zhang Jinglin You |
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| Institution: | 1.State Key Laboratory of Advanced Special Steel, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China; (M.W.); (J.W.); (X.G.); (X.T.); (F.Z.);2.Key Laboratory of Infrared Imaging Materials and Detectors, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China;3.CSIRO Mineral Resources, Technology Court, Pullenvale, QLD 4069, Australia; |
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| Abstract: | 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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| Keywords: | high-temperature Raman spectroscopy quantum chemistry ab initio calculation structure of melt |
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