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

被引：2

作者：

Wang, Min ^{[1
]}

Wang, Changhao ^{[2
]}

Wang, Jian ^{[1
]}

Lu, Liming ^{[3
]}

Gong, Xiaoye ^{[1
]}

Tang, Xiaohui ^{[1
]}

Zhang, Fu ^{[1
]}

You, Jinglin ^{[1
]}

机构：

[1] Shanghai Univ, Sch Mat Sci & Engn, State Key Lab Adv Special Steel, Shanghai 200444, Peoples R China

[2] Chinese Acad Sci, Shanghai Inst Tech Phys, Key Lab Infrared Imaging Mat & Detectors, Shanghai 200083, Peoples R China

[3] CSIRO Mineral Resources, Technol Court, Pullenvale, Qld 4069, Australia

来源：

MATERIALS | 2020年 / 13卷 / 23期

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

high-temperature Raman spectroscopy; quantum chemistry ab initio calculation; structure of melt;

D O I：

10.3390/ma13235453

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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).

引用

页码：1 / 10

页数：10

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