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FeOHSO4 |
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Ventruti G, Scordari F, Schingaro E, Gualtieri A F, Meneghini C |
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American Mineralogist 90 (2005) 679-686 |
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The order-disorder character of FeOHSO4 obtained from the thermal decomposition of |
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metahohmannite, Fe3+2(H2O)4[O(SO4)2] |
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Sample: T = 220 C |
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Note: this is a fictitious "superposition structure", resulting from Rietveld refinement |
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of a structure with disordered layer stacking |
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_database_code_amcsd 0003759 |
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3.668 6.418 7.159 90 90 90 Immm |
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atom x y z Uiso |
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Fe 0 0 0 .013 |
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S 0 .5 .881 .028 |
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O1 0 .683 0 .023 |
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O2 .170 0 .264 .023 |
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O4 0 .5 .401 .023 |
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|
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FeOHSO4 |
| |
Ventruti G, Scordari F, Schingaro E, Gualtieri A F, Meneghini C |
|
American Mineralogist 90 (2005) 679-686 |
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The order-disorder character of FeOHSO4 obtained from the thermal decomposition of |
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metahohmannite, Fe3+2(H2O)4[O(SO4)2] |
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Sample: T = 220 C |
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Note: this is the MDO2 polytype, a maximally ordered member of a family of OD structures |
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_database_code_amcsd 0003760 |
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7.33 7.14 7.39 90 119.7 90 P2_1/c |
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atom x y z |
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Fe1 0 0 0 |
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Fe2 .5 .5 .5 |
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S .25 .616 0 |
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O1 .3415 .5 .183 |
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O2 .916 .270 0 |
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O3 .584 .270 0 |
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O4 .25 .100 0 |
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O5 .8415 0 .683 |
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| Download AMC data (View Text File)
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Diopside |
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Tribaudino M, Nestola F, Meneghini C |
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The Canadian Mineralogist 43 (2005) 1411-1421 |
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Rietveld refinement of clinopyroxenes with intermediate |
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Ca-content along the join diopside-enstatite |
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Locality: synthetic |
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Sample: Di80En20 |
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_database_code_amcsd 0006051 |
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9.7323 8.9152 5.2464 90 106.357 90 C2/c |
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atom x y z occ Biso |
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Ca2 0 .29449 .25 .80 .52 |
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Mg2 0 .29449 .25 .20 .52 |
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Mg1 0 .90659 .25 .47 |
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Si .28784 .09317 .23405 .39 |
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O1 .11572 .08818 .1442 .51 |
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O2 .36344 .24968 .3269 .41 |
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O3 .34865 .01881 -.0021 .65 |
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Diopside |
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Tribaudino M, Nestola F, Meneghini C |
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The Canadian Mineralogist 43 (2005) 1411-1421 |
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Rietveld refinement of clinopyroxenes with intermediate |
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Ca-content along the join diopside-enstatite |
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Locality: synthetic |
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Sample: Di70En30 |
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_database_code_amcsd 0006052 |
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9.7264 8.9133 5.2485 90 106.742 90 C2/c |
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atom x y z occ Biso |
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Ca2 0 .2885 .25 .70 1.14 |
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Mg2 0 .2885 .25 .30 1.14 |
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Mg1 0 .9053 .25 .47 |
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Si .28957 .09409 .2387 .39 |
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O1 .11741 .08969 .1468 .51 |
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O2 .36522 .25009 .3337 .35 |
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O3 .35009 .01811 .0030 .65 |
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View JMOL 3-D Structure
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Diopside |
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Tribaudino M, Nestola F, Meneghini C |
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The Canadian Mineralogist 43 (2005) 1411-1421 |
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Rietveld refinement of clinopyroxenes with intermediate |
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Ca-content along the join diopside-enstatite |
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Locality: synthetic |
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Sample: Di59En41 |
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_database_code_amcsd 0006053 |
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9.7110 8.8935 5.2452 90 107.278 90 C2/c |
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atom x y z occ Biso |
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Ca2 0 .2839 .25 .59 1.33 |
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Mg2 0 .2839 .25 .41 1.33 |
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Mg1 0 .9068 .25 .47 |
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Si .2902 .0929 .2444 .39 |
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O1 .1168 .08933 .1445 .51 |
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O2 .3665 .25055 .3301 .73 |
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O3 .3514 .02117 .0077 .65 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Enstatite |
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Tribaudino M, Nestola F, Meneghini C |
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The Canadian Mineralogist 43 (2005) 1411-1421 |
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Rietveld refinement of clinopyroxenes with intermediate |
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Ca-content along the join diopside-enstatite |
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Locality: synthetic |
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Sample: Di40En60 |
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_database_code_amcsd 0006054 |
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9.7042 8.8805 5.2423 90 108.084 90 P2_1/c |
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atom x y z occ Biso |
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Ca2 .2546 .0244 .2309 .40 .66 |
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Mg2 .2546 .0244 .2309 .60 .66 |
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Mg1 .2515 .6543 .2411 .62 |
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SiA .0411 .3449 .2730 .58 |
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O1A .8655 .3360 .1522 .51 |
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O2A .1091 .5109 .3087 .80 |
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O3A .0933 .2675 .5723 1.31 |
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SiB .5522 .8429 .2484 .67 |
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O1B .3771 .8372 .1442 .79 |
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O2B .6314 .9937 .3826 1.32 |
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O3B .6009 .7116 .4836 1.12 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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Enstatite |
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Tribaudino M, Nestola F, Meneghini C |
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The Canadian Mineralogist 43 (2005) 1411-1421 |
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Rietveld refinement of clinopyroxenes with intermediate |
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Ca-content along the join diopside-enstatite |
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Locality: synthetic |
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Sample: Di20En80 |
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_database_code_amcsd 0006055 |
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9.6655 8.8534 5.2138 90 108.349 90 P2_1/c |
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atom x y z occ Biso |
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Ca2 .2555 .0186 .2279 .20 .34 |
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Mg2 .2555 .0186 .2279 .80 .34 |
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Mg1 .2517 .6536 .2275 .62 |
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SiA .0420 .3418 .2842 .58 |
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O1A .8664 .3392 .1764 .51 |
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O2A .1159 .5042 .3169 .80 |
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O3A .1038 .2746 .5941 1.31 |
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SiB .5498 .8392 .2301 .67 |
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O1B .3738 .8356 .1305 .79 |
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O2B .6332 .9847 .3803 1.32 |
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O3B .6067 .7064 .4677 1.12 |
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| Download AMC data (View Text File)
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Epistilbite |
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Cruciani G, Martucci A, Meneghini C |
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European Journal of Mineralogy 15 (2003) 257-266 |
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Dehydration dynamics of epistilbite by in situ time resolved synchrotron |
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powder diffraction |
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T = 323 K |
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_database_code_amcsd 0006967 |
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9.1001 17.7564 10.2380 90 124.624 90 C2/m |
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atom x y z occ Uiso |
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Ca1 .7516 0 .2478 .47 .070 |
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Ca2 .7464 0 .5106 .25 .093 |
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AlT1 .0044 .0886 .1664 .242 .031 |
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SiT1 .0044 .0886 .1664 .758 .031 |
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AlT2 .2990 .2085 .3879 .242 .031 |
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SiT2 .2990 .2085 .3879 .758 .031 |
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AlT3 .7192 .1970 .1069 .242 .031 |
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SiT3 .7192 .1970 .1069 .758 .031 |
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O1 .0253 0 .2183 .070 |
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O2 0 .0950 0 .070 |
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O3 .8076 .1146 .1276 .070 |
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O4 .1696 .1345 .3174 .070 |
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O5 .5 .1810 0 .070 |
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O6 .5 .1666 .5 .070 |
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O7 .75 .25 0 .070 |
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O8 .7660 .2198 .2817 .070 |
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O9 .25 .25 .5 .070 |
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Wat1 .5 0 .5 .128 |
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Wat2 0 .0805 .5 .95 .083 |
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Wat3 .5702 .0889 .2895 .97 .182 |
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Wat4 .5 0 0 .117 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Epistilbite |
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Cruciani G, Martucci A, Meneghini C |
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European Journal of Mineralogy 15 (2003) 257-266 |
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Dehydration dynamics of epistilbite by in situ time resolved synchrotron |
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powder diffraction |
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T = 429 K |
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_database_code_amcsd 0006968 |
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9.1014 17.7326 10.2378 90 124.607 90 C2/m |
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atom x y z occ Uiso |
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Ca1 .7409 0 .2338 .47 .067 |
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Ca2 .7425 0 .5109 .28 .070 |
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AlT1 .0040 .0868 .1645 .242 .033 |
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SiT1 .0040 .0868 .1645 .758 .033 |
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AlT2 .2982 .2079 .3869 .242 .033 |
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SiT2 .2982 .2079 .3869 .758 .033 |
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AlT3 .7165 .1950 .1032 .242 .033 |
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SiT3 .7165 .1950 .1032 .758 .033 |
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O1 .0263 0 .2180 .072 |
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O2 0 .0919 0 .072 |
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O3 .8089 .1126 .1279 .072 |
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O4 .1699 .1320 .3161 .072 |
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O5 .5 .1806 0 .072 |
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O6 .5 .1655 .5 .072 |
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O7 .75 .25 0 .072 |
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O8 .7618 .2201 .2768 .072 |
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O9 .25 .25 .5 .072 |
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Wat1 .5 0 .5 .94 .177 |
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Wat2 0 .0720 .5 .91 .170 |
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Wat3 .5628 .0788 .2864 .78 .183 |
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Wat4 .5 0 0 .106 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Epistilbite |
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Cruciani G, Martucci A, Meneghini C |
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European Journal of Mineralogy 15 (2003) 257-266 |
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Dehydration dynamics of epistilbite by in situ time resolved synchrotron |
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powder diffraction |
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T = 528 K |
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_database_code_amcsd 0006969 |
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9.0935 17.6912 10.2094 90 124.569 90 C2/m |
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atom x y z occ Uiso |
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Ca1 .7460 0 .2378 .41 .077 |
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Ca2 .7250 0 .4968 .29 .155 |
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AlT1 .0102 .0859 .1683 .242 .035 |
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SiT1 .0102 .0859 .1683 .758 .035 |
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AlT2 .2926 .2087 .3850 .242 .035 |
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SiT2 .2926 .2087 .3850 .758 .035 |
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AlT3 .7164 .1956 .1036 .242 .035 |
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SiT3 .7164 .1956 .1036 .758 .035 |
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O1 .0399 0 .2331 .068 |
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O2 0 .0761 0 .068 |
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O3 .8152 .1157 .1282 .068 |
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O4 .1717 .1344 .3080 .068 |
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O5 .5 .1788 0 .068 |
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O6 .5 .1738 .5 .068 |
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O7 .75 .25 0 .068 |
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O8 .7654 .2184 .2793 .068 |
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O9 .25 .25 .5 .068 |
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Wat1 .5 0 .5 .83 .186 |
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Wat2 0 .1016 .5 .66 .140 |
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Wat3 .5770 .0846 .3205 .49 .188 |
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Wat4 .5 0 0 .71 .130 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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Epistilbite |
|
Cruciani G, Martucci A, Meneghini C |
| |
European Journal of Mineralogy 15 (2003) 257-266 |
|
Dehydration dynamics of epistilbite by in situ time resolved synchrotron |
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powder diffraction |
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T = 666 K |
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_database_code_amcsd 0006970 |
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8.845 16.607 9.746 90 123.19 90 C2/m |
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atom x y z occ Uiso |
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Ca1' .500 0 .580 .41 .110 |
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Ca2' 0 .0452 .5 .50 .094 |
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Ca4' .5 0 0 .12 .250 |
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AlT1 -.0075 .0858 .1626 .242 .061 |
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SiT1 -.0075 .0858 .1626 .758 .061 |
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AlT2 .3051 .2047 .3879 .242 .061 |
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SiT2 .3051 .2047 .3879 .758 .061 |
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AlT3 .7140 .1879 .1053 .242 .061 |
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SiT3 .7140 .1879 .1053 .758 .061 |
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O1 .0589 0 .2595 .113 |
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O2 0 .0779 0 .113 |
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O3 .7859 .0967 .1094 .113 |
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O4 .1324 .1501 .2866 .113 |
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O5 .5 .1739 0 .113 |
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O6 .5 .1621 .5 .113 |
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O7 .75 .25 0 .113 |
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O8 .8081 .2188 .2870 .113 |
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O9 .25 .25 .5 .113 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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