Synthesis,Crystal Structure,Physical Properties and Theoretical Studies of the New Ternary Sulfide with Closed Cavities:CsYb_7S_(11)

A novel ternary rare-earth sulfide, CsYb7S（11）, has been successfully synthesized by high-temperature solid-state reaction of an elemental mixture with modified Cs Cl flux. The single-crystal X-ray diffraction data reveal its orthorhombic symmetry in space group Cmca（no. 64） with a = 15.271（3）, b = 13.414（2）, c = 18.869（3） A°, V = 3865.2（2） A°^3, Z = 8, Mr = 1696.85, Dc = 5.832 g/cm^3, μ = 36.538 mm^-1, F（000） = 5768, the final R = 0.0225 and w R = 0.0517 for 2258 observed reflections with I 〉 2σ（I）, 2.67〈θ〈27.48o, w = 1/[σ^2（Fo^2） ＋（0.0443 P）2 ＋ 8.7453 P], where P =（Fo^2 ＋ 2Fc^2）/3, S = 1.036,（Δρ）max = 1.609 and（Δρ）min = –1.922. The remarkable structural feature is the dual tricapped Cs2@S18 cube closed cavities far apart within the three-dimensional [Yb7S（11）]-covalent bonding matrix. Magnetic susceptibility measurements show that the title compound exhibits temperature-dependent（50～300 K） para-magnetism and obey the Curie-Weiss law. Moreover, the optical gap of 2.03 Ev for CsYb7S11 was deduced from the UV/Vis reflectance spectroscopy and DFT study indicates an indirect band gap with an electronic transfer excitation of S-3p to Yb-5d orbital.

Design and Wave Propagation Characterization of Starchiral Metamaterials

Metamaterials with simple artificial topological properties made from industrially produced single-phase materials have extraordinary innovation and challenge.In this paper,we investigated wave propagation characteristics of a hexastarchiral lattice metamaterial with periodic assemblies and used the finite element(FE)method to study the band gap properties.Then,in order to understand the mechanism of band gaps,we discussed the mode shapes of unit cells and found that the bending of the ligament and the overall rotation have a high correlation with the generation of omnidirectional band gaps.The relationships bet ween geometric parameters and band gap properties have also been systematically studied,which demonstrated that the band gaps of the proposed metamaterial could be reasonably predicted through the evolution of geometric parameters.Finally,the transmission characteristics of finite sandwich panel structures composed of periodic unit cells were calculated to verify the correctness of the band gap simulation results,which proved that the proposed artificial metastructure has potential application value in vibration and noise reduction projects.

First-principles study on electronic structure and conductivity of Sn-doped Ga_(1:375)In_(0:625)O_3

The structural properties, band structures and densities of states of Sn-doped Ga1.375In0.625O3 with a Sn atom substituting for the Ga atom or a Sn atom substituting for the In atom are calculated by using the firstprinciples method. The substitution of the Sn atom for the Ga atom in Ga1.375In0.625O3（Ga1.25In0.625Sn0.125O3/has larger lattice parameters and stronger Sn–O ionic bonds than that of the substitutional doping of the Sn atom for the In atom in Ga1.375In0.625O3（Ga1.375In0.5Sn0.125O3/. Results show that the Sn atom is preferentially substituted for the In atom in Sn-doped Ga1.375In0.625O3. Sn-doped Ga1.375In0.625O3 exhibits n-type metallic conductivity,and the impurity bands are mainly provided by the Sn 5s states. The optical band gap of Ga1.375In0.5Sn0.125O3is larger than that of Ga1.25In0.625Sn0.125O3. Ga1.25In0.625Sn0.125O3 has a smaller electron effective mass and a slightly larger mobility. However, Ga1.375In0.5Sn0.125O3 has a larger relative electron number and a slightly higher conductivity.

Synthesis,Structural and Optical Properties of Mn-Doped Ceria Nanoparticles:A Promising Catalytic Material

The structure,the morphology and the thermal,optical and the surface properties of nanocrystalline CeO_2 doped with Mn have been studied by X-ray diffraction（XRD）,field-emission transmission electron microscopy（FE-TEM）,energy-dispersive X-ray analysis,thermogravimetric analysis,UV–Vis absorption spectroscopy and Fourier transform infrared spectroscopy.The XRD results confirmed the successful incorporation of Mn into the CeO_2 lattice through the formation of nanoscale face-centered cubic solid solution.The FE-TEM observations supported the nanocrystalline nature of the solid solutions.The presence of structural defects and their role on the band gap have been discussed on the basis of absorption spectral studies.The structural differences correlate with results from temperature-programmed reaction（TPR）experiments with H_2 consumption.The TPR measurements showed an enhanced bulk reduction at much lower temperatures,indicating increased oxygen mobility in the samples,which enable to enhanced oxygen diffusion at lower temperatures.