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Published on: October 6, 2023
Structural Diversity of Molybdate Iodate and Fluoromolybdate: Syntheses, Structures, and Calculations on
Tingting Shi1,2, Fangfang Zhang1,2, Yahui Li1,2
1Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, People's Republic of China.
Abstract:
The alkali-metal molybdate iodate Na3(MoO4)(IO3) (I) and mixed-alkali-metal fluoromolybdate Na3Cs(MoO2F4)2 (II) were obtained via a mild hydrothermal reaction using a "Teflon-pouch" method. I crystallizes in the triclinic space group P1, whose structure comprises a 3D backbone made up of isolated [IO3]- pyramids and [MoO4]2- tetrahedra connected via 5- and 6-fold coordinated sodium cations. II crystallizes in the monoclinic space group P21/c and comprises isolated [MoO2F4]2- octahedra with strong out-of-center distortions and the Na+ as well as Cs+ cations acting as interstitial ions. Both compounds have been characterized by infrared (IR) spectra and ultraviolet-visible-near-infrared (UV-vis-NIR) diffuse reflectance spectra. First-principles calculations respectively reveal that they exhibit birefringence values with Δn = 0.078 and 0.210 at 1064 nm for I and II, and the origin of the birefringence is discussed.
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