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• W2467992824 abstract "New data about the physico-chemical, microstructural and crystal-chemical properties of the mineral paligorskite from Torrejon el Rubio (Caceres, Spain) were obtained by a combination of experimental techniques (XRD, FRX, FTIR, TG-DSC, SEM and chemical analyses), as well as geometry optimization by means of the Density Functional Theory (DFT). This palygorskite has a dioctahedral character and can be defined as a Type II common palygorskite. The total amount of phyllosilicates in the bulk sample is 60 wt.%, being the clay mineral fraction composed by palygorskite (97 wt.%), muscovite/illite (2 wt.%) and chlorite (1 wt.%). The remaining minerals on the total fraction are quartz, cristobalite, K-feldspar, barite and ilmenite. No carbonates were found. The XRD patterns show that the mineral fits better to an orthorhombic structure and after unit cell refinements the calculated parameters were a = 12.7763 ± 0.0276 A, b = 17.9211 ± 0.0441 A and c = 5.2013 ± 0.0161 A, with = = = 90o and a volume cell of 1190.92 ± 4.48 cm. These parameters that fix well with those calculated by DFT periodic planewave pseudopotential studies employed that are used to provide firstprinciples predictions of local structural relaxation, atomic ordering and site preference of water molecules inside the palygorskite channels. According to FTIR and chemical formula calculations, Mg atoms at octahedral sites are substituted by Al, Fe and Ti; and silica at tetrahedral sheets is substituted by Al. The excess of negative charge on both sheets is compensated by K, Ca and Na interlayer cations: from +0.05 to +0.14 e/hfuc, which correspond to a CEC between 7 and 20 meq/100g depending on the average tetrahedral substitutions. For the five octahedral positions per half unit cell (phuc), one octahedral site is vacant and 1.56-1.60 is occupied by Al. The half unit cell formula for its dehydrated form determined on the basis of 21 oxygens is (Mg2.00Al1.57Fe 3+ 0.39Ti0.04 1)(Si7.90Al0.10)K0.14O21. Inside the octahedral sheet, the inner M1 sites are occupied by vacants, whereas the M2 sites are occupied at 98% by trivalent cations (78.5% Al and 19.5% Fe) and at 2.0% by tetravalent cations Ti, all of them linked to structural 2.0 structural hydroxyls. The two remaining Mg per hfuc occupy edge M3 sites and are coordinated to 2.0 molecules of OH2. Channels of this palygorskite are deficient in zeolitic H2O since they contain only 1.69 water molecules. The R /R ratio is around 1.01 (Al/Mg ratio of 0.83) indicating the pronounced dioctahedral character, which was confirmed by" @default.
• W2467992824 created "2016-07-22" @default.
• W2467992824 creator A5021389821 @default.
• W2467992824 creator A5024518589 @default.
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• W2467992824 creator A5044358415 @default.
• W2467992824 creator A5056683643 @default.
• W2467992824 creator A5085520886 @default.
• W2467992824 creator A5089508244 @default.
• W2467992824 date "2014-06-10" @default.
• W2467992824 modified "2023-09-27" @default.
• W2467992824 title "Comprehensive characterization of palygorskite from Torrejón el Rubio (Spain) based on experimental techniques and theoretical DFT studies" @default.
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