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Palygorskite |
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Chiari G, Giustetto R, Ricchiardi G |
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European Journal of Mineralogy 15 (2003) 21-33 |
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Crystal structure refinements of palygorskite and Maya Blue from molecular |
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modeling and powder synchrotron diffraction |
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Sample: MP |
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_database_code_amcsd 0006953 |
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13.304 17.876 5.251 90 107.01 90 C2/m |
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atom x y z |
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Si1 .185 .0817 .069 |
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Si2 .209 .1673 .587 |
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Mg2 0 .086 .5 |
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Mg3 0 .207 0 |
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OH .092 0 .52 |
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O1 .069 .099 .117 |
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O2 .092 .174 .640 |
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Wat1 .078 .312 -.04 |
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O3 .225 0 .006 |
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O4 .25 .25 .5 |
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O5 .238 .106 .383 |
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O6 .247 .126 .882 |
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WatZ1 0 .349 .5 |
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WatZ2 0 .421 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Palygorskite |
|
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
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modeling and powder synchrotron diffraction |
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Sample: OP |
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_database_code_amcsd 0006954 |
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12.762 17.882 5.249 90 90 90 Pbmn |
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atom x y z |
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Si1 .240 .0848 .809 |
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Si2 .2059 .1667 .326 |
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Mg2 0 .084 .5 |
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Mg3 0 .148 0 |
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OH .076 0 .288 |
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O1 .113 .091 .780 |
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O2 .079 .164 .321 |
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Wat1 .086 .238 .856 |
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O3 .275 0 .852 |
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O4 .25 .25 .378 |
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O5 .268 .118 .533 |
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O6 .219 .140 .041 |
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WatZ1 0 .406 .5 |
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WatZ2 0 .4278 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Maya Blue |
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Chiari G, Giustetto R, Ricchiardi G |
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European Journal of Mineralogy 15 (2003) 21-33 |
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Crystal structure refinements of palygorskite and Maya Blue from molecular |
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modeling and powder synchrotron diffraction |
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Sample: Mp+indigo |
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_database_code_amcsd 0006955 |
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13.380 17.885 5.250 90 106.81 90 C2/m |
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atom x y z occ |
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Si1 .213 .099 .076 |
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Si2 .215 .1733 .633 |
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Mg2 0 .086 .5 |
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Mg3 0 .156 0 |
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OH .085 0 .44 |
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O1 .091 .080 -.082 |
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O2 .098 .168 .679 |
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Wat1 .077 .248 .055 |
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O3 .163 0 .00 |
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O4 .25 .25 .5 |
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O5 .223 .117 .391 |
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O6 .288 .135 .908 |
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WatZ1 0 .348 .5 .74 |
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WatZ2 0 .395 0 .74 |
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C1 0 .5 .3634 .09 |
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C2 0 .5776 .2015 .044 |
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C3 0 .5465 .0625 .09 |
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C4 0 .5835 .3017 .09 |
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C5 0 .5404 .5233 .09 |
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N1 0 .4394 .2018 .044 |
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Oin 0 .6444 .2633 .044 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Maya Blue |
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Chiari G, Giustetto R, Ricchiardi G |
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European Journal of Mineralogy 15 (2003) 21-33 |
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Crystal structure refinements of palygorskite and Maya Blue from molecular |
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modeling and powder synchrotron diffraction |
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Sample: Op+indigo |
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_database_code_amcsd 0006956 |
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12.720 17.886 5.254 90 90 90 Pbmn |
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atom x y z occ |
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Si1 .221 .0824 .787 |
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Si2 .205 .1657 .326 |
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Mg2 0 .093 .5 |
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Mg3 0 .170 0 |
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OH .029 0 .278 |
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O1 .094 .092 .807 |
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O2 .076 .156 .334 |
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Wat1 .110 .238 .780 |
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O3 .204 0 .919 |
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O4 .25 .25 .232 |
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O5 .274 .111 .516 |
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O6 .219 .129 .054 |
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WatZ1 0 .369 .5 .65 |
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WatZ2 0 .5 0 .65 |
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C1 0 .5 .3633 .11 |
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C2 0 .5747 .1905 .056 |
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C3 0 .5437 .0631 .11 |
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C4 0 .5806 .3027 .11 |
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C5 0 .5376 .5245 .11 |
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N1 0 .4366 .2015 .056 |
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Oin 0 .6414 .2631 .056 |
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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
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Maya Blue |
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Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
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Crystal structure refinements of palygorskite and Maya Blue from molecular |
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modeling and powder synchrotron diffraction |
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Sample: MP (3 cells+indigo) |
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_database_code_amcsd 0006957 |
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13.410 17.891 15.740 90 107.06 90 C2/m |
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atom x y z occ |
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Si1 .714 .413 .325 |
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Si1' .272 .413 .013 |
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Si1'' .714 .413 .659 |
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Si2 .705 1/3 .494 |
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Si2' .273 1/3 .844 |
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Si2'' .705 1/3 .827 |
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Mg2 .5 .416 .5 |
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Mg2' .5 .416 5/6 |
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Mg3 .5 .34 0 |
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Mg3' .5 .34 2/3 |
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OH .424 .5 .539 |
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OH' .571 .5 .805 |
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OH'' .424 .5 .873 |
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O1 .587 .41 .287 |
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O1' .399 .41 .05 |
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O1'' .587 .41 .621 |
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O2 .58 .347 .467 |
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O2' .398 .347 .871 |
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O2'' .58 .347 .8 |
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Wat1 .584 .245 .648 |
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Wat1' .383 .245 .686 |
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Wat1'' .584 .245 .982 |
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O3 .243 .5 .004 |
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O3' .751 .5 .671 |
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O3'' .243 .5 .671 |
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O4 .25 .75 .5 |
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O4' .25 .75 5/6 |
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O4'' .25 .75 5/6 |
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O5 .742 .372 .418 |
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O5' .239 .372 .92 |
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O5'' .742 .372 .751 |
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O6 .754 .368 .589 |
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O6' .228 .368 .749 |
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O6'' .754 .368 .922 |
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WatZ1 .5 .155 .5 .73 |
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WatZ1' .5 .155 5/6 .73 |
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WatZ2 .5 .084 0 .73 |
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WatZ2' .5 .084 2/3 .73 |
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C1 .0017 .5 .4549 .27 |
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C2 .0036 .5747 .4013 .135 |
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C3 .0068 .5436 .314 .27 |
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C4 .0097 .5806 .2349 .27 |
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C5 .0124 .5376 .1616 .27 |
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N1 .0036 .4367 .4014 .135 |
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Oin .0029 .6413 .4218 .135 |
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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
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Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
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modeling and powder synchrotron diffraction |
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Sample: OP (3 cells+indigo) |
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_database_code_amcsd 0006958 |
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12.709 17.896 15.775 90 90 90 Pbmn |
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atom x y z occ |
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Si1 .223 .915 .601 |
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Si1' .723 .585 .733 |
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Si1'' .223 .915 .934 |
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Si2 .218 .835 .437 |
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Si2' .718 .665 .896 |
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Si2'' .218 .835 .771 |
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Mg2 0 .919 .5 |
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Mg2' 0 .919 5/6 |
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Mg3 0 .842 0 |
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Mg3' 0 .842 2/3 |
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OH .926 0 .218 |
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OH' .926 0 .552 |
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OH'' .926 0 .886 |
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O1 .095 .912 .595 |
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O1' .595 .588 .739 |
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O1'' .095 .912 .928 |
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O2 .092 .849 .441 |
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O2' .592 .651 .892 |
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O2'' .092 .849 .775 |
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Wat1 .399 .752 .29 |
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Wat1' .399 .752 .625 |
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Wat1'' .399 .752 .956 |
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O3 .75 0 .392 |
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O3' .75 0 0 |
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O3'' .25 .5 .941 |
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O4 .25 .75 .439 |
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O4' .75 .75 .894 |
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O4'' .25 .75 .773 |
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O5 .265 .875 .519 |
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O5' .765 .626 .815 |
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O5'' .265 .875 .852 |
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O6 .254 .87 .35 |
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O6' .754 .63 .984 |
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O6'' .254 .87 .683 |
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WatZ1 .5 .8703 .5 .66 |
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WatZ1' .5 .8703 5/6 .66 |
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WatZ2 .5 .9435 0 .66 |
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WatZ2' .5 .9435 2/3 .66 |
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C1 .004 .5 .4546 .34 |
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C2 .0088 .5747 .4009 .17 |
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C3 .0165 .5436 .3131 .34 |
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C4 .0235 .5806 .2336 .34 |
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C5 .03 .5375 .16 .34 |
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N1 .0087 .4367 .401 .17 |
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Oin .0069 .6413 .4214 .17 |
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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
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Sepiolite |
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Giustetto R, Levy D, Wahyudi O, Ricchiardi G, Vitillo J G |
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European Journal of Mineralogy 23 (2011) 449-466 |
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Crystal structure refinement of a sepiolite/indigo Maya Blue pigment |
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using molecular modelling and synchrotron diffraction |
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Locality: Germany |
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_database_code_amcsd 0018363 |
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13.395 27.016 5.2765 90 90 90 Pncn |
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atom x y z occ Uiso |
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Mg1 0 .029 .25 .029 |
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Mg2 0 .084 .75 .029 |
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Mg3 0 .1459 .25 .029 |
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Mg4 0 .204 .75 .029 |
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Si1 .200 .0274 .591 .011 |
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Si2 .211 .1407 .577 .011 |
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Si3 .204 .1948 .062 .011 |
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O1 .076 .030 .602 .014 |
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OH2 .076 .089 .055 .014 |
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O3 .090 .1453 .555 .014 |
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O4 .078 .193 .067 .014 |
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O5 .248 .0026 .333 .014 |
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O6 .244 .0833 .600 .014 |
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O7 .243 .165 .308 .014 |
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O8 .255 .172 .806 .014 |
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O9 .25 .25 .076 .014 |
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Wat10 .106 .2527 .581 .98 .026 |
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Wat11 .563 -.102 .032 .73 .08 |
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Wat12 .5 .186 .25 .92 .08 |
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Wat13 .5 .040 .25 .96 .08 |
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Wat14 .53 .168 .66 .26 .08 |
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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
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Sepiolite |
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Giustetto R, Levy D, Wahyudi O, Ricchiardi G, Vitillo J G |
| |
European Journal of Mineralogy 23 (2011) 449-466 |
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Crystal structure refinement of a sepiolite/indigo Maya Blue pigment |
|
using molecular modelling and synchrotron diffraction |
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Locality: synthetic |
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Note: Sepiolite with indigo forming Maya Blue |
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_database_code_amcsd 0018364 |
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13.271 27.072 5.2748 90 90 90 Pncn |
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atom x y z occ Uiso |
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Mg1 .0 .0313 .25 .0167 |
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Mg2 .0 .0787 .75 .0167 |
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Mg3 .0 .1435 .25 .0167 |
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Mg4 .0 .2065 .75 .0167 |
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O1 .0796 .0296 .583 .0125 |
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O2 .0989 .0803 .095 .0125 |
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O3 .0828 .1406 .581 .0125 |
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Si1 .1990 .0299 .5865 .0118 |
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Si2 .2037 .1411 .5715 .0118 |
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Si3 .2222 .19390 .0603 .0118 |
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O4 .1015 .1940 .080 .0125 |
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O5 .2385 .0030 .3268 .0125 |
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O6 .2461 .0851 .563 .0125 |
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O7 .2561 .1698 .3299 .0125 |
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O8 .2631 .1739 .7856 .0125 |
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O9 .25 .25 .124 .0125 |
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Wat10 .0768 .2536 .590 .985 .0261 |
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Wat11 .6081 -.1266 -.451 .56 .0400 |
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Wat13 .5 .1808 .25 .43 .0400 |
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C1 -.003 .4074 .305 .0677 .0184 |
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C2 -.011 .4503 .103 .0339 .0184 |
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C3 -.014 .4210 -.137 .0677 .0184 |
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C4 -.021 .4368 -.394 .0677 .0184 |
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C5 -.022 .4012 -.585 .0677 .0184 |
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N -.001 .3606 .185 .0339 .0184 |
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Oin -.014 .4957 .123 .0339 .0184 |
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C2' .000 .3532 .191 .0339 .0184 |
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C3' -.008 .3643 -.086 .0677 .0184 |
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C4' -.010 .3320 -.298 .0677 .0184 |
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C5' -.017 .3524 -.540 .0677 .0184 |
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N' -.010 .4429 .110 .0339 .0184 |
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Oin' .005 .3121 .291 .0339 .0184 |
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C1' .003 .4168 .573 .0677 .0184 |
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C2'' .001 .4709 .687 .0339 .0184 |
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C3'' .008 .4598 .964 .0677 .0184 |
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C4'' .010 .4921 1.176 .0677 .0184 |
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C5'' .017 .4718 1.419 .0677 .0184 |
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N'' .010 .3812 .769 .0339 .0184 |
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Oin'' -.005 .5120 .587 .0339 .0184 |
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C2''' .011 .3738 .776 .0339 .0184 |
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C3''' .014 .4031 1.016 .0677 .0184 |
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C4''' .021 .3874 1.272 .0677 .0184 |
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C5''' .022 .4230 1.463 .0677 .0184 |
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N''' .001 .4635 .693 .0339 .0184 |
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Oin''' .014 .3285 .755 .0339 .0184 |
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Wat15 -.087 .6213 .107 .57 .0400 |
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Wat16 .173 .4281 .120 .19 .0400 |
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Wat18 .1176 .5268 .167 .22 .0400 |
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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
|
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