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(Cu)tet(Cr2–xSnx)octS4–ySey Spinels: Crystal structure, density functional theory calculations, and magnetic behavior
| dc.contributor.author | Moris-López, Silvana | |
| dc.contributor.author | Valencia-Gálvez, P. | |
| dc.contributor.author | Mejía-López, José | |
| dc.contributor.author | Peña, Octavio | |
| dc.contributor.author | Barahona-Huenchumil, Patricia | |
| dc.contributor.author | Galdámez, Antonio | |
| dc.date.accessioned | 2019-12-27T19:09:54Z | |
| dc.date.available | 2019-12-27T19:09:54Z | |
| dc.date.issued | 2019 | |
| dc.identifier.uri | http://repositorio.ucm.cl/handle/ucm/2612 | |
| dc.description.abstract | A new series of (Cu)tet[Cr2–xSnx]octS4–ySey compounds was prepared by solid-state reaction at high temperature. Determination of the crystal structures by single-crystal X-ray diffraction revealed that CuCr1.0Sn1.0S2.1Se1.9, CuCr1.2Sn0.8S2.1Se1.9, CuCr1.3Sn0.7S2.2Se1.8, and CuCr1.5Sn0.5S2.2Se1.8 crystallize in a normal spinel-type structure (cubic Fd3m space group). The powder X-ray diffraction patterns and Rietveld refinements of nominal CuCr2–xSnxS2Se2 (x = 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 A1g, Eg, and three F2g vibrational modes were observed in the spectra. The signal at ∼382 cm–1, corresponding to the A1g mode, is attributed to symmetrical stretching of the chalcogen bond with respect to the tetrahedral metal. The samples with x = 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 CuCrSnS2Se2 with a Néel temperature (TN) of 18.8 K and a θ value of −36.0 K. Density functional theory (DFT) and effective magnetic moments (μeff/μtheo) 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 CuCr1.0Sn1.0S2Se2 was AF with exchange constants for first- and second-neighbor interactions of J1 = 56.22 cm–1 and J2 = −33.88 cm–1. Thus, the AF interactions between ferromagnetic chains in CuCr1.0Sn1.0S2Se2 originate from the presence of diamagnetic Sn cations. | es_CL |
| dc.language.iso | en | es_CL |
| dc.rights | Atribución-NoComercial-SinDerivadas 3.0 Chile | * |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | * |
| dc.source | Inorganic Chemistry, 58(20), 13945-13952 | es_CL |
| dc.subject | Spinel | es_CL |
| dc.subject | Crystal structure | es_CL |
| dc.subject | Magnetic properties | es_CL |
| dc.subject | Physical and chemical processes | es_CL |
| dc.subject | Cations | es_CL |
| dc.title | (Cu)tet(Cr2–xSnx)octS4–ySey Spinels: Crystal structure, density functional theory calculations, and magnetic behavior | es_CL |
| dc.type | Article | es_CL |
| dc.ucm.facultad | Facultad de Ciencias Básicas | es_CL |
| dc.ucm.indexacion | Scopus | es_CL |
| dc.ucm.indexacion | Isi | es_CL |
| dc.ucm.uri | sibib2.ucm.cl:2048/login?url=https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.9b01853 | es_CL |
| dc.ucm.doi | doi.org/10.1021/acs.inorgchem.9b01853 | es_CL |
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