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Faujasite-Na |
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Porcher F, Souhassou M, Dusausoy Y, Lecomte C |
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European Journal of Mineralogy 11 (1999) 333-343 |
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The crystal structure of a low-silica dehydrated NaX zeolite |
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_database_code_amcsd 0006772 |
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25.104 25.104 25.104 90 90 90 *Fd3 |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si -.05427 .12553 .03502 .0237 .0193 .0161 -.0053 .0007 -.0034 |
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Al -.05519 .03586 .12401 .0237 .0148 .0180 .0006 -.0037 -.0028 |
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O1 -.1098 -.0002 .1058 .031 .058 .032 -.014 -.002 -.010 |
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O2 -.0011 -.0029 .1414 .029 .031 .037 .009 -.011 -.012 |
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O3 -.0345 .0750 .0710 .055 .030 .029 -.004 -.001 .006 |
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O4 -.0693 .0732 .1794 .035 .038 .039 -.002 -.001 -.022 |
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Na1 .0475 .0475 .0475 .97 .058 .058 .058 .010 .010 .010 |
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Na2 .2283 .2283 .2283 .93 .034 .034 .034 .011 .011 .011 |
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Na3 .3944 .104 .146 .16 .06 .10 .10 -.02 .02 .04 |
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Na4 .4042 .065 .068 .18 .02 .26 .21 .00 -.01 .07 |
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Fe2 O5 P |
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Elkaim E, Berar J, Gleitzer C, Malaman B, Ijjaali M, Lecomte C |
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Acta Crystallographica B52 (1996) 428-431 |
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Occurrence of a monoclinic distortion in beta-Fe2 P O5 |
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_cod_database_code 1008736 |
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_database_code_amcsd 0016617 |
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7.2956 7.5605 7.2512 90 117.368 90 I2/a |
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atom x y z |
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Fe1 0 .5 0 |
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Fe2 .75 .25 .25 |
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O1 .561 .756 -.060 |
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O2 .293 .490 .687 |
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O3 .75 .3675 0 |
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P1 .25 .1244 0 |
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Scolecite |
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Kuntzinger S, Ghermani N E, Dusausoy Y, Lecomte C |
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Acta Crystallographica B54 (1998) 819-833 |
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Distribution and topology of the electron density in an aluminosilicate |
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compound from high-resolution X-ray diffraction data: the case of scolecite |
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Note: zeolite |
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_database_code_amcsd 0009906 |
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18.489 18.959 6.519 90 90.611 90 Fd |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 0 .00440 0 .0061 .00714 .00687 .00429 .00014 .00009 -.00013 |
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Si2 .14988 .20684 .62016 .00583 .00489 .00633 .00625 -.00064 -.00042 -.00035 |
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Si3 -.16554 -.20757 .62541 .00583 .00538 .00621 .00591 -.00086 .00040 .00020 |
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Al1 .03301 .09166 .61111 .0059 .00645 .00521 .00603 -.00011 -.00035 -.00013 |
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Al2 -.04989 -.08706 .61566 .00625 .00694 .00544 .00638 -.00084 .00011 .00038 |
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O1 .01582 .07447 .86835 .01097 .01699 .00843 .00753 -.00043 .00162 .00208 |
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O2 -.01686 -.06206 .85576 .01206 .01798 .00926 .00884 -.00019 -.00428 -.00316 |
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O3 .07063 .17453 .57520 .0084 .00592 .00668 .01256 -.00174 -.00200 .00118 |
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O4 -.08723 -.17095 .64018 .00879 .00711 .00714 .01211 -.00276 -.00032 .00089 |
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O5 .09212 .02618 .52445 .01053 .01108 .00824 .01227 .00245 -.00043 -.00421 |
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O6 -.10760 -.02037 .53075 .01215 .01259 .01138 .01251 .00360 .00175 .00581 |
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O7 .20442 .14616 .70868 .011 .00851 .01026 .01411 .00239 -.00546 -.00056 |
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O8 -.23048 -.15649 .68706 .01147 .00997 .01240 .01213 .00294 .00373 -.00024 |
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O9 .18249 .23368 .40244 .01229 .01055 .01698 .00941 -.00153 .00364 .00120 |
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O10 -.17813 -.23524 .38923 .01073 .00816 .01749 .00651 -.00047 -.00156 -.00336 |
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Ca .22398 .01820 .61487 .01066 .01040 .01143 .01012 -.00086 -.00087 -.00123 |
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Ow1 .03037 .20119 .0629 .03308 .05367 .02130 .02456 -.00610 .01784 -.00982 |
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Ow2 -.05422 -.20473 .1629 .02871 .02719 .03906 .02009 -.00773 .01034 -.01041 |
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Ow3 .06283 .32038 .3578 .02465 .01510 .01373 .04505 .00110 -.00359 .00385 |
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H11 .02405 .16035 -.01973 .04023 |
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H12 .05935 .23207 -.01574 .04873 |
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H21 -.0916 -.2196 .25195 .03301 |
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H22 -.02417 -.17535 .24588 .05306 |
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H31 .10722 .32241 .28559 .0364 |
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H32 .04359 .3668 .35317 .03909 |
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AlPO4-15 |
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Aubert E, Porcher F, Souhassou M, Lecomte C |
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Acta Crystallographica B59 (2003) 687-700 |
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Characterization of the intra-framework and guest/host interactions in |
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the AlPO4-15 molecular sieve by charge-density analysis |
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Note: zeolite |
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_database_code_amcsd 0009930 |
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9.556 9.563 9.615 90 103.58 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P1 .301122 .532947 .151339 .00286 .00269 .00301 .00288 -.00020 .00065 .00016 |
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P2 .794553 .808911 .136246 .00280 .00267 .00285 .00263 -.00014 .00011 .00001 |
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Al1 .613765 .537615 .127745 .00313 .00293 .00345 .00288 -.00011 .00044 -.00014 |
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Al2 .393032 .229762 .184785 .00327 .00298 .00359 .00296 -.00019 .00015 -.00008 |
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O1 .45676 .58656 .20305 .00426 .00301 .00517 .00459 -.00106 .00085 -.00055 |
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O2 .19288 .62927 .19356 .00485 .00466 .00528 .00497 -.00086 .00184 .00185 |
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O3 .26278 .52050 -.01400 .00426 .00417 .00584 .00276 -.00048 .00078 .00070 |
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O4 .28927 .38662 .21529 .00429 .00487 .00320 .00516 .00068 .00190 .00029 |
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O5 .95422 .76935 .16548 .00485 .00297 .00675 .00437 -.00015 -.00006 .00136 |
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O6 .77919 .95029 .20925 .00437 .00481 .00359 .00418 -.00141 -.00003 .00027 |
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O7 .70821 .69936 .19652 .00483 .00580 .00403 .00469 -.00013 .00129 -.00189 |
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O8 .73961 .82479 -.02469 .00476 .00518 .00585 .00250 .00006 -.00058 -.00055 |
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O9 .49666 .36443 .05453 .00439 .00413 .00453 .00448 -.00044 .00098 .00059 |
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O10 .50018 .06728 .14699 .00683 .00491 .00631 .00889 -.00198 .00084 .00096 |
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O11 .31887 .85681 .03809 .00893 .01051 .00863 .00823 .00091 .00336 -.00036 |
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N .98742 .30853 .10266 .00779 .00693 .00947 .00683 .00152 .00134 .00044 |
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H1 .5608 .2984 .0206 .0084 |
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H2 .4449 -.0098 .0992 .013 |
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H3 .5961 .0363 .1889 .013 |
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H4 .2668 .8587 .1118 .015 |
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H5 .2650 .9090 -.0409 .0145 |
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H6 .9988 .2780 .0066 .013 |
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H7 .8975 .3652 .0898 .0144 |
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H8 .9910 .2261 .1671 .013 |
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H9 .0756 .3634 .1466 .013 |
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| Download AMC data (View Text File)
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