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Wegscheiderite |
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Fernandes N G, Tellgren R, Olovsson I |
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Acta Crystallographica B46 (1990) 466-474 |
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Structure and electron density of pentasodium trihydrogentetracarbonate |
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Locality: synthetic |
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Note: anisotropic displacement factors from ICSD |
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_database_code_amcsd 0009841 |
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3.4762 10.0393 15.5969 107.770 95.589 95.028 P-1 |
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atom x y z Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 .78632 .67317 .04873 .01898 .03167 .004102 .001761 -.00096 .000306 .001080 |
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Na2 .81130 .18185 .09932 .02000 .02881 .004819 .002358 .003074 .002053 .001907 |
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Na3 .18047 .71800 .27916 .01813 .02772 .003293 .001980 .000425 .000437 .000705 |
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Na4 .42761 .21298 .30787 .01853 .03099 .003063 .001936 .001006 .001564 .000359 |
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Na5 .77185 .74803 .47762 .01780 .03072 .003263 .001894 .001503 .001531 .000854 |
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C1 .41972 .47544 .13898 .01291 .02197 .002619 .001280 .001033 .000897 .000634 |
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C2 .13807 .46837 .37668 .01216 .02240 .002318 .001151 .000805 .000545 .000565 |
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C3 .23680 .93709 .12978 .01322 .02433 .002692 .001182 .000628 .000545 .000565 |
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C4 .75976 .99593 .38122 .01149 .02094 .002191 .001072 .000680 .000822 .000429 |
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O1 .28749 .55431 .09748 .02201 .03352 .005138 .002499 .002264 -.00016 .002256 |
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O2 .37640 .34347 .10976 .01874 .03460 .002607 .001831 .000839 -.00022 .000143 |
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O3 .62239 .54136 .22131 .01733 .03626 .002823 .001370 -.00025 -.00046 .000381 |
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O4 .94197 .38381 .30290 .01703 .03223 .003046 .001423 -.00086 -.00100 .000522 |
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O5 .18035 .60058 .39492 .01565 .03168 .002293 .001587 .001188 .00055 .000625 |
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O6 .30491 .40970 .43290 .01691 .03922 .002814 .001350 .001878 -.00038 .000808 |
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O7 .30385 .85333 .05650 .01947 .04048 .004107 .001313 .001590 .002183 .000384 |
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O8 .30195 .06961 .15427 .01728 .03496 .002683 .001773 .000399 .001535 .000861 |
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O9 .07345 .87712 .18646 .01772 .04183 .002835 .001489 .000445 .002725 .000762 |
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O10 .88991 .06120 .32907 .01803 .03742 .003326 .001819 .001322 .002918 .001288 |
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O11 .73764 .86380 .36291 .01512 .03165 .002175 .001471 .000847 .001296 .000470 |
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O12 .64812 .07382 .45689 .01705 .03623 .002793 .001428 .001826 .002553 .000197 |
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H1 .715 .469 .248 .044 |
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H2 .5 .5 .5 .044 |
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H3 .009 .955 .239 .044 |
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H4 .5 0 .5 .044 |
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| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
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