%0 Journal Article %T Theoretical and experimental determination of the crystal structures of cesium-molybdenum chloride %+ National Institute for Materials Science (NIMS) %+ Tokyo Institute of Technology [Tokyo] (TITECH) %+ Institut des Sciences Chimiques de Rennes (ISCR) %+ Laboratory for Innovative Key Materials and Structures (LINK) %+ NIMS Saint-Gobain Research Center of Excellence for Advanced Materials %A Saito, Norio %A Wada, Yoshiki %A Lemoine, Pierric %A Cordier, Stéphane %A Grasset, Fabien %A Ohsawa, Takeo %A Saito, Noriko %A Cross, Jeffrey S. %A Ohashi, Naoki %Z ANR [CLUSTOP-11-BS08-013-01] %Z Fondation Langlois %< avec comité de lecture %@ 0021-4922 %J Japanese Journal of Applied Physics %I Japan Society of Applied Physics %V 55 %N 7 %P 075502 %8 2016 %D 2016 %R 10.7567/JJAP.55.075502 %Z Chemical Sciences/Cristallography %Z Chemical Sciences/Theoretical and/or physical chemistryJournal articles %X 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. %G English %2 https://univ-rennes.hal.science/hal-01357414/document %2 https://univ-rennes.hal.science/hal-01357414/file/manuscript_JJAP.pdf %L hal-01357414 %U https://univ-rennes.hal.science/hal-01357414 %~ UNIV-RENNES1 %~ CNRS %~ INSA-RENNES %~ ENSC-RENNES %~ ISCR %~ ISCR-CSM %~ STATS-UR1 %~ UR1-SPM %~ INC-CNRS %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ TEST-UNIV-RENNES %~ TEST-UR-CSS %~ UNIV-RENNES %~ INSA-GROUPE %~ UR1-MMS %~ TEST2-HALCNRS