The factors influencing cation site-preferences in spinels a new mendelyevian approach

Price, Geoffrey D.; Price, Sarah L.; Burdett, Jeremy K.

doi:10.1007/bf00309016

Cited by 36 publications

(11 citation statements)

References 26 publications

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“…84,85 As already discussed, this dependence of configuration upon method of formation/synthesis is also observed for many thiospinels, including those with A = Mg 86 and is consequence of the oxygen or chalcogenide anions forming a highlyadaptable fcc structure, allowing a wide range of cations to not only occupy, but move in between the T d and O h holes. This structural mobility is influenced by the chemical composition, but is more sensitive to the ordering of occupied holes, which, in turn, varies according to cation size, electrostatic interactions, structure defects and temperature.…”

Section: Magnesium Indium Thiospinelsmentioning

confidence: 54%

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

et al. 2011

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The cadmium and magnesium indium sulfides are medium-gap semiconductors demonstrating a propensity to form intermediate band materials when doped with transition metals. The inherent structural diversity exhibited by M +2 In2S4 thiospinels and related AB2X4 compounds often preclude definitive experimental determination of the band gap width and type of transition. Employing a series of traditional semi-local functionals (LDA, PBE, TPSS) and the screened hybrid HSE, band gaps, projected densities of states and band structures are calculated for the normal, full inverse and intermediate configurations of [Cd/Mg]8In16S32. Band structures and band gaps are also obtained via self-consistent many-body methods, using the static Coulomb-hole and screened exchange approximation to GW as a starting point for perturbative G0W0 calculations. Comparison to experiment indicates that HSE provides an accurate, computationally-efficient and relatively rapid means for predicting band gap properties in spinel-type photovoltaic materials.

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Section: Magnesium Indium Thiospinelsmentioning

confidence: 54%

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

et al. 2011

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“…[26][27][28][29][30][31] The "classical" spinels are the ternary compounds that are described by the AM 2 X 4 chemical formula,…”

Section: Introductionmentioning

confidence: 99%

Lattice Parameters and Stability of the Spinel Compounds in Relation to the Ionic Radii and Electronegativities of Constituting Chemical Elements

2014

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A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE 2 O 4 , CdRE 2 S4, CdRE 2 Se 4 (RE=rare earth elements) are predicted in the present paper. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities and certain their combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present paper offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.3

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“…The "II-III" family corresponds to oxidation states of A(II) and B(III), and the "IV-II" and "I-VI" families also exist. 26 ZnAl 2 O 4 belongs to the "II-III" family and is also called gahnite. The ZnAl 2 O 4 spinel structure is crystalline and belongs to the Fd 3m space group with a cubic symmetry.…”

Section: Introductionmentioning

confidence: 99%

ZnAl2O4 as a potential sensor: variation of luminescence with thermal history

2013

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ZnAl 2 O 4 spinel powders were prepared using the Pechini or co-precipitation synthetic route and were then treated at different temperatures (600-1350 °C). These powders were characterised by X-ray diffraction, scanning electron microscopy (SEM), diffuse reflectance and luminescence measurements. SEM investigations and the X-ray patterns showed that the spinel crystallite size was dependent on the synthetic route and the treatment temperature. In addition, the structural evolution was investigated by Rietveld refinements. The inversion rate decrease was correlated with the temperature, leading to a direct spinel phase for the sample treated at high temperature. Furthermore, luminescence measurements showed various emissions linked to the presence of defects in the matrix structure. The two main emissions observed were attributed to oxygen vacancy and Zn in the interstitial positions (as revealed by differential Fourier maps). The luminescence spectra exhibited strong differences between 1200 °C and 1350 °C. At the higher temperature, the characteristic emission spectra can be attributed to the direct spinel phase. The indirectdirect spinel transformation can be monitored through the change in the optical properties and correlated to the thermal history of the sample.

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The factors influencing cation site-preferences in spinels a new mendelyevian approach

Cited by 36 publications

References 26 publications

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

Lattice Parameters and Stability of the Spinel Compounds in Relation to the Ionic Radii and Electronegativities of Constituting Chemical Elements

ZnAl2O4 as a potential sensor: variation of luminescence with thermal history

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