%0 Journal Article %T (Cu)(tet)(Cr2-xSnx)(oct)S4-ySey Spinels: Crystal Structure, Density Functional Theory Calculations, and Magnetic Behavior %+ Universidad Catolica Del Maule %+ Universidad de la frontera [Chile] %+ Pontificia Universidad Católica de Chile (UC) %+ Institut des Sciences Chimiques de Rennes (ISCR) %A Moris, Silvana %A Valencia-Galvez, Paulina %A Mejia-Lopez, Jose %A Peña, Octavio %A Barahona, Patricia %A Galdamez, Antonio %Z FONDECYTComision Nacional de Investigacion Cientifica y Tecnologica (CONICYT)CONICYT FONDECYT [1161020] %Z Chilean-French International Associated Laboratory for "Multifunctional Molecules and Materials" (LIAM3-CNRS) [1027] %Z Financiamiento Basal para Centros Cientificos y Tecnologicos de ExcelenciaComision Nacional de Investigacion Cientifica y Tecnologica (CONICYT)CONICYT PIA/BASAL [FB 0807] %Z FONDEQUIP Grant [EQM140142] %< avec comité de lecture %@ 0020-1669 %J Inorganic Chemistry %I American Chemical Society %V 58 %N 20 %P 13945-13952 %8 2019-10-21 %D 2019 %R 10.1021/acs.inorgchem.9b01853 %M 31578864 %Z Chemical SciencesJournal articles %X A new series of (Cu)[CrSn]SSe compounds was prepared by solid-state reaction at high temperature. Determination of the crystal structures by single-crystal X-ray diffraction revealed that CuCrSnSSe, CuCrSnSSe, CuCrSnSSe, and CuCrSnSSe crystallize in a normal spinel-type structure (cubic 3 space group). The powder X-ray diffraction patterns and Rietveld refinements of nominal CuCrSnSSe ( = 0.2, 0.4, 0.6, 0.8, and 1.0) were consistent with single-crystal X-ray diffraction data. Raman scattering analysis revealed that the , , and three vibrational modes were observed in the spectra. The signal at ∼382 cm, corresponding to the mode, is attributed to symmetrical stretching of the chalcogen bond with respect to the tetrahedral metal. The samples with = 0.2 and 0.4 exhibited ferromagnetic behavior, characterized by large positive θ values of +261 and +189 K, respectively. In contrast, antiferromagnetic (AF) behavior was observed for CuCrSnSSe with a Néel temperature () of 18.8 K and a θ value of -36.0 K. Density functional theory (DFT) and effective magnetic moments (μ/μ) experimentally measured showed that the Sn ion is in oxidation state of 4+, i.e., diamagnetic behavior. DFT calculations revealed that the most stable magnetic state of CuCrSnSSe was AF with exchange constants for first- and second-neighbor interactions of = 56.22 cm and = -33.88 cm. Thus, the AF interactions between ferromagnetic chains in CuCrSnSSe originate from the presence of diamagnetic Sn cations. %G English %L hal-02359965 %U https://univ-rennes.hal.science/hal-02359965 %~ UNIV-RENNES1 %~ CNRS %~ INSA-RENNES %~ ENSC-RENNES %~ ISCR %~ ISCR-CSM %~ STATS-UR1 %~ UR1-SPM %~ INC-CNRS %~ UR1-UFR-SPM %~ UR1-HAL %~ UR1-SDLM %~ TEST-UR-CSS %~ UNIV-RENNES %~ INSA-GROUPE %~ TEST-HALCNRS %~ UR1-MMS %~ TEST2-HALCNRS