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000057967 084__ $$2WoS$$aGeochemistry & Geophysics
000057967 084__ $$2WoS$$aMineralogy
000057967 1001_ $$0P:(DE-HGF)0$$aGatta, G. D.$$b0
000057967 245__ $$aThe real topological configuration of the extra-framework content in alkali-poor beryl: a multi methodological study
000057967 260__ $$aWashington, DC$$bSoc.$$c2006
000057967 300__ $$a29 - 34
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000057967 440_0 $$017581$$aAmerican Mineralogist$$v91$$x1945-3027
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000057967 520__ $$aThe crystal structure of alkali/water-poor beryl (1120 + Na2O + Cs2O < 1.2 wt%) was reinvestigated by means of laser ablation inductively coupled plasma mass spectroscopy, thermogravimetric analysis, neutron diffraction, and polarized infrared spectroscopy to determine the real topological configuration of the extra-framework content in the six-membered ring channels. Analysis of the nuclear density Fourier map suggests that the (water) oxygen is located along the sixfold axis at the 2a site (0,0, 1/4), whereas the (water) protons are at -0.028(7), -0.071(3), 0.332(1). The hydrogen atoms are distributed in 6 x 2 equivalent positions, above and below the oxygen site. Geometrical configuration of the water molecule is well defined: the O-H bond distance is 0.949(18) angstrom and the H-O-H bond angle is 106.9(2.2)degrees. The (HH)-H-... vector is oriented at similar to 4 degrees from [001]. This configuration is completely different from that found in alkali-rich beryl, where the (HH)-H-... vector is perpendicular to [00 1]. Na is probably located, with the H2O oxygen, at the 2a site. According to the chemical analysis, which shows that the amounts of other alkali and earth-alkali cations are negligible (Rb, K, Mg, Mn <= 110 ppm, Ca <= 225 ppm, Cs <= 430 ppm), no effect of other cations on the extra-framework population was observed in the structural refinement. The final agreement index (R-1) of the structural refinement was 0.037 for 34 refined parameters and 160 unique reflections with F-0 > 4 sigma(F-0). The topological configuration of the H2O molecule into the channel is confirmed by the spectroscopic investigation. Polarized single-crystal IR spectra show that the H2O molecule is oriented with the molecular symmetry axis perpendicular to the hexagonal axis and (HH)-H-... vector parallel (or quasi-parallel) to [001].
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000057967 65320 $$2Author$$achemical mineral analysis
000057967 65320 $$2Author$$aL-A-ICP-MAS
000057967 65320 $$2Author$$acrystal structure
000057967 65320 $$2Author$$asingle-crystal neutron diffraction
000057967 65320 $$2Author$$awater-poor beryl
000057967 65320 $$2Author$$apolarized IR-spectra
000057967 65320 $$2Author$$atrace elements
000057967 65320 $$2Author$$aREE
000057967 650_7 $$2WoSType$$aJ
000057967 7001_ $$0P:(DE-HGF)0$$aNestola, F.$$b1
000057967 7001_ $$0P:(DE-HGF)0$$aBromiley, G. D.$$b2
000057967 7001_ $$0P:(DE-Juel1)130821$$aMattauch, S.$$b3$$uFZJ
000057967 773__ $$0PERI:(DE-600)2045960-9$$a10.2138/am.2006.1896$$gVol. 91, p. 29 - 34$$p29 - 34$$q91<29 - 34$$tAmerican mineralogist$$v91$$x1945-3027$$y2006
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