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| Home > Publications database > The real topological configuration of the extra-framework content in alkali-poor beryl: a multi methodological study > print |
| 001 | 57967 | ||
| 005 | 20240619091034.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.2138/am.2006.1896 |
| 024 | 7 | _ | |2 WOS |a WOS:000234527900004 |
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| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 550 |
| 084 | _ | _ | |2 WoS |a Geochemistry & Geophysics |
| 084 | _ | _ | |2 WoS |a Mineralogy |
| 100 | 1 | _ | |0 P:(DE-HGF)0 |a Gatta, G. D. |b 0 |
| 245 | _ | _ | |a The real topological configuration of the extra-framework content in alkali-poor beryl: a multi methodological study |
| 260 | _ | _ | |a Washington, DC |b Soc. |c 2006 |
| 300 | _ | _ | |a 29 - 34 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
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| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |0 17581 |a American Mineralogist |v 91 |x 1945-3027 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a The 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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| 653 | 2 | 0 | |2 Author |a chemical mineral analysis |
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| 653 | 2 | 0 | |2 Author |a crystal structure |
| 653 | 2 | 0 | |2 Author |a single-crystal neutron diffraction |
| 653 | 2 | 0 | |2 Author |a water-poor beryl |
| 653 | 2 | 0 | |2 Author |a polarized IR-spectra |
| 653 | 2 | 0 | |2 Author |a trace elements |
| 653 | 2 | 0 | |2 Author |a REE |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Nestola, F. |b 1 |
| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Bromiley, G. D. |b 2 |
| 700 | 1 | _ | |0 P:(DE-Juel1)130821 |a Mattauch, S. |b 3 |u FZJ |
| 773 | _ | _ | |0 PERI:(DE-600)2045960-9 |a 10.2138/am.2006.1896 |g Vol. 91, p. 29 - 34 |p 29 - 34 |q 91<29 - 34 |t American mineralogist |v 91 |x 1945-3027 |y 2006 |
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| 914 | 1 | _ | |a Nachtrag |y 2006 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
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