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Theoretical and experimental determination of the crystal structures of cesium-molybdenum chloride

Abstract : We herein report the structure-property relationships of the octahedral molybdenum metal cluster compound, Cs2[Mo6Cl14]. Using purified samples, we attempted to determine if Cs2[Mo6Cl14] possesses crystalline polarity. Heat treatment was performed prior to characterization to remove impurities, as X-ray powder diffraction and Fourier transformation infrared spectroscopy studies suggested the unit cell of Cs2[Mo6Cl14] expanded with the insertion of water molecules and/or hydroxyl moieties. Geometry optimization and total energy calculations by density functional theory calculations were conducted to determine whether Cs2[Mo6Cl14] crystallizes in centrosymmetric (31 P c) or non-centrosymmetric (P31c) space groups. Furthermore, the results of the optical studies, along with the absence of a second harmonic generation, and the observation of a strong third harmonic generation, supported the hypothesis that inversion symmetry exists in the Cs2[Mo6Cl14] lattice. The space group of Cs2[Mo6Cl14] was therefore identified as 31 P c symmetry.
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Norio Saito, Yoshiki Wada, Pierric Lemoine, Stéphane Cordier, Fabien Grasset, et al.. Theoretical and experimental determination of the crystal structures of cesium-molybdenum chloride. Japanese Journal of Applied Physics, Japan Society of Applied Physics, 2016, 55 (7), pp.075502. ⟨10.7567/JJAP.55.075502⟩. ⟨hal-01357414⟩

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