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Na(NaMg)Mg5Si8O22(OH)2 |
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Iezzi G, Gatta G D, Kockelmann W, Della Ventura G, Rinaldi R, Schafer W, Piccinini M, Gaillard F |
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American Mineralogist 90 (2004) 695-700 |
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Low-T neutron powder-diffraction and synchrotron-radiation IR study of synthetic |
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amphibole Na(NaMg)Mg5Si8O22(OH)2 |
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Sample: T = 298 K |
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_database_code_amcsd 0003767 |
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9.71887 17.93853 5.26923 90 102.526 90 P2_1/m |
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atom x y z occ Uiso |
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NaA .26338 .25 .07195 .83 .0389 |
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MgA .26338 .25 .07195 .07 .0389 |
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Mg1 -.24026 .33930 .49828 .0111 |
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Mg2 -.25348 .43071 .98116 .0111 |
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Mg3 -.25237 .25 .97893 .0111 |
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Mg4 -.25268 .50848 .48420 .37 .0111 |
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Na4 -.25268 .50848 .48420 .31 .0111 |
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Mg4’ -.26475 .52501 .49913 .16 .0111 |
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Na4’ -.26475 .52501 .49913 .13 .0111 |
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Si1A .03422 .33480 .25975 .00243 |
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Si1B .53040 .83483 .29506 .00243 |
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Si2A .03285 .42143 .77063 .00243 |
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Si2B .54682 .91992 .80318 .00243 |
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O1A -.13689 .33642 .19974 .00545 |
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O1B .36433 .83681 .21721 .00545 |
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O2A -.13270 .42159 .70449 .00545 |
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O2B .37237 .92224 .74352 .00545 |
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O3A -.14897 .25 .69317 .00545 |
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O3B .35927 .75 .72024 .00545 |
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O4A .11586 .50067 .79981 .00545 |
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O4B .63000 .99316 .76836 .00545 |
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O5A .09732 .36704 .02195 .00545 |
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O5B .59913 .88482 .09577 .00545 |
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O6A .09833 .37993 .53135 .00545 |
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O6B .59665 .85784 .60458 .00545 |
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O7A .08949 .25 .30087 .00545 |
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O7B .58745 .75 .26427 .00545 |
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H1 -.04703 .25 .75663 .71 .0389 |
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D1 -.04703 .25 .75663 .29 .0389 |
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H2 .53670 .25 .21170 .66 .0389 |
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D2 .53670 .25 .21170 .34 .0389 |
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Na(NaMg)Mg5Si8O22(OH)2 |
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Iezzi G, Gatta G D, Kockelmann W, Della Ventura G, Rinaldi R, Schafer W, Piccinini M, Gaillard F |
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American Mineralogist 90 (2004) 695-700 |
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Low-T neutron powder-diffraction and synchrotron-radiation IR study of synthetic |
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amphibole Na(NaMg)Mg5Si8O22(OH)2 |
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Sample: T = 8 K |
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_database_code_amcsd 0003768 |
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9.70169 17.89537 5.25744 90 102.597 90 P2_1/m |
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atom x y z occ Uiso |
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NaA .26461 .25 .06038 .83 .00688 |
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MgA .26461 .25 .06038 .07 .00688 |
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Mg1 -.24280 .33860 .48952 .00688 |
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Mg2 -.25451 .43158 .97520 .00688 |
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Mg3 -.25442 .25 .95277 .00688 |
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Mg4 -.24565 .50741 .48160 .37 .00688 |
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Na4 -.24565 .50741 .48160 .31 .00688 |
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Mg4’ -.27291 .52696 .50151 .16 .00688 |
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Na4’ -.27291 .52696 .50151 .13 .00688 |
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Si1A .03609 .33535 .25812 .00328 |
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Si1B .53071 .83565 .30186 .00328 |
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Si2A .03892 .42099 .76004 .00328 |
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Si2B .54552 .91791 .80965 .00328 |
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O1A -.13735 .33691 .19646 .00357 |
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O1B .36675 .83608 .22068 .00357 |
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O2A -.13335 .42242 .70321 .00357 |
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O2B .37525 .91974 .74919 .00357 |
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O3A -.15111 .25 .70244 .00357 |
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O3B .35997 .75 .71712 .00357 |
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O4A .11908 .49933 .80839 .00357 |
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O4B .63160 .99345 .77154 .00357 |
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O5A .09694 .36393 .01295 .00357 |
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O5B .60373 .88605 .10438 .00357 |
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O6A .09837 .38166 .52814 .00357 |
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O6B .59421 .85628 .61049 .00357 |
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O7A .08616 .25 .30292 .00357 |
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O7B .58935 .75 .26556 .00357 |
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H1 -.04591 .25 .75809 .71 .00688 |
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D1 -.04591 .25 .75809 .29 .00688 |
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H2 .53612 .25 .21111 .66 .00688 |
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D2 .53612 .25 .21111 .34 .00688 |
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(NH3CH3)Al(SO4)2*12H2O |
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Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Sample: neutron data |
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_database_code_amcsd 0010841 |
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12.314 12.314 12.314 90 90 90 Pa3 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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N .5156 .5156 .5156 .5 2.7 .0044 .0044 .0044 .0009 .0009 .0009 |
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Hn .0837 .5363 .0275 .5 6.2 .0012 .0120 .0175 .0010 .0016 .0017 |
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C .4501 .4501 .4501 .5 9.8 .0162 .0162 .0162 -.0015 -.0015 -.0015 |
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Hc .3851 .5072 .4134 .5 13.2 |
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Al 0 0 0 1.8 .0030 .0030 .0030 0 0 0 |
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S .3022 .3022 .3022 1.9 .0031 .0031 .0031 -.0015 -.0015 -.0015 |
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Os1 .2341 .2341 .2341 4.9 .0080 .0080 .0080 .0006 .0006 .0006 |
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Os2 .6911 .7530 .0914 4.5 .0057 .0118 .0048 -.0014 .0017 -.0051 |
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Ow1 .8521 .9810 .0185 2.2 .0022 .0044 .0042 -.0003 .0011 .0002 |
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Ow2 .0419 .1373 .2975 2.9 .0053 .0056 .0035 -.0002 -.0019 -.0017 |
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H1 .5423 .2018 .4728 2.5 .0014 .0044 .0063 -.0018 -.0009 -.0001 |
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H2 .4132 .1846 .4502 3.1 .0052 .0041 .0059 .0021 -.0019 -.0005 |
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H3 .2143 .4941 .1944 4.1 .0066 .0074 .0063 -.0008 .0029 .0023 |
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H4 .2148 .6103 .1697 4.0 .0090 .0045 .0063 -.0005 .0013 .0001 |
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Tschermigite |
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Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums: |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Note: Neutron data |
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_database_code_amcsd 0010844 |
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12.248 12.248 12.248 90 90 90 Pa3 |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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N .5070 .5070 .5070 .5 1.62 .0027 .0027 .0027 -.0013 -.0013 -.0013 |
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Hn1 .4389 .4389 .4389 .5 10.73 .0179 .0179 .0179 .0095 .0095 .0095 |
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Hn2 .4375 .4969 .5314 .5 8.07 .0116 .0251 .0037 -.0010 .0028 -.0054 |
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Al 0 0 0 1.92 .0032 .0032 .0032 0 0 0 |
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S .3111 .3111 .3111 4.02 .0067 .0067 .0067 .0012 .0012 .0012 |
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O1A .2385 .2385 .2385 .831 5.69 .0095 .0095 .0095 .0001 .0001 .0001 |
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O1B .3831 .3831 .3831 .169 9.65 .0161 .0161 .0161 -.0077 -.0077 -.0077 |
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O2A .3137 .2640 .4199 .831 3.59 .0045 .0083 .0052 .0029 .0020 .0036 |
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O2B .2105 .3556 .2823 .169 11.33 .0058 .0367 .0142 .0072 -.0021 .0090 |
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Ow1 .0177 .9829 .1530 2.38 .0057 .0022 .0040 -.0010 .0005 -.0011 |
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Ow2 .0442 .1367 .2990 3.18 .0063 .0034 .0062 -.0005 .0019 -.0007 |
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H1 .0275 .0432 .2059 3.70 .0056 .0087 .0042 -.0001 -.0001 .0006 |
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H2 .0429 .9171 .1874 3.28 .0085 .0042 .0037 .0007 -.0035 .0006 |
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H3 .9958 .1965 .2834 4.86 .0090 .0089 .0064 .0012 -.0021 -.0005 |
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H4 .1182 .1676 .2937 6.19 .0092 .0085 .0132 .0004 -.0059 -.0040 |
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Ferrihydrite |
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Jansen E, Kyek A, Schafer W, Schwertmann U |
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Applied Physics A74 (2002) S1004-S1006 |
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The structure of six-line ferrihydrite |
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Locality: synthetic |
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Sample: defective refinement |
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_database_code_amcsd 0012028 |
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2.955 2.955 9.37 90 90 120 P3 |
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atom x y z occ |
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Fe1 1/3 2/3 .163 .24 |
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Fe2 1/3 2/3 .337 .24 |
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Fe3 1/3 2/3 .663 .24 |
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Fe4 1/3 2/3 .837 .24 |
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O1 0 0 0 |
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O2 2/3 1/3 .5 |
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| Download AMC data (View Text File)
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Ferrihydrite |
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Jansen E, Kyek A, Schafer W, Schwertmann U |
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Applied Physics A74 (2002) S1004-S1006 |
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The structure of six-line ferrihydrite |
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Locality: synthetic |
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Sample: defect-free refinement |
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_database_code_amcsd 0012029 |
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2.955 2.955 9.37 90 90 120 P-31c |
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atom x y z occ |
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Fe 1/3 2/3 .136 .39 |
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O1 0 0 0 .19 |
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O2 2/3 1/3 .25 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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