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Materials 2017, 10(3), 310; doi:10.3390/ma10030310

In-Situ Studies of Structure Transformation and Al Coordination of KAl(MoO4)2 during Heating by High Temperature Raman and 27Al NMR Spectroscopies

1
State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China
2
Prokhorov General Physics Institute, Russian Academy of Sciences, Ulitsa, Vavilova 38, Moscow 119991, Russia
3
CSIRO Mineral Resources, Technology Court, Pullenvale, Queensland 4069, Australia
*
Authors to whom correspondence should be addressed.
Academic Editor: Giorgio Biasiol
Received: 14 February 2017 / Revised: 7 March 2017 / Accepted: 10 March 2017 / Published: 17 March 2017
(This article belongs to the Section Structure Analysis and Characterization)
View Full-Text   |   Download PDF [2107 KB, uploaded 17 March 2017]   |  

Abstract

Recent interest in optimizing composition and synthesis conditions of functional crystals, and the further exploration of new possible candidates for tunable solid-state lasers, has led to significant research on compounds in this family MIMIII(MVIO4)2 (MI = alkali metal, MIII = Al, In, Sc, Fe, Bi, lanthanide; MVI = Mo, W). The vibrational modes, structure transformation, and Al coordination of crystalline, glassy, and molten states of KAl(MoO4)2 have been investigated by in-situ high temperature Raman scattering and 27Al magic angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy, together with first principles density functional simulation of room temperature Raman spectrum. The results showed that, under the present fast quenching conditions, Al is present predominantly in [AlO6] octahedra in both KAl(MoO4)2 glass and melt, with the tetrahedrally coordinated Al being minor at approximately 2.7%. The effect of K+, from ordered arrangement in the crystal to random distribution in the melt, on the local chemical environment of Al, was also revealed. The distribution and quantitative analysis of different Al coordination subspecies are final discussed and found to be dependent on the thermal history of the glass samples. View Full-Text
Keywords: double molybdate KAl(MoO4)2; structure transformation; Al coordination environment; in-situ Raman spectroscopy; first principles calculation; 27Al MAS NMR double molybdate KAl(MoO4)2; structure transformation; Al coordination environment; in-situ Raman spectroscopy; first principles calculation; 27Al MAS NMR
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Wang, M.; You, J.; Sobol, A.; Lu, L.; Wang, J.; Xie, Y. In-Situ Studies of Structure Transformation and Al Coordination of KAl(MoO4)2 during Heating by High Temperature Raman and 27Al NMR Spectroscopies. Materials 2017, 10, 310.

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