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Henritermierite |
 |
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
 |
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
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Sample: T = 100 K |
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_database_code_amcsd 0002619 |
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12.468 12.468 11.894 90 90 90 *I4_1/acd |
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.5 .25 .125 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn1 0 0 0 .967 .00299 .00320 .00265 .00041 -.00043 -.00043 |
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Al1 0 0 0 .033 .00299 .00320 .00265 .00041 -.00043 -.00043 |
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Ca1 .36177 0 .25 .0034 .0041 .0042 0 0 -.00074 |
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Ca2 0 .25 .125 .00454 .00454 .0043 -.0011 0 0 |
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Si1 .11595 0 .25 .0027 .0037 .0030 0 0 -.0004 |
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O1 .29522 .71857 .09654 .0057 .0045 .0034 -.0005 .0002 -.0008 |
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O2 .15985 .55463 .05400 .0047 .0050 .0049 -.0011 .0007 .0008 |
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O3 .4427 .3601 .0219 .954 .0058 .0054 .0052 -.0006 .0013 -.0003 |
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Si2 .5 .25 .125 .044 .4 |
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H3 .432 .350 .083 .95 2.1 |
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O3a .454 .347 .030 .044 .79 |
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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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| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
|
Sample: T = 293 K |
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_database_code_amcsd 0002620 |
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12.489 12.489 11.909 90 90 90 *I4_1/acd |
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.5 .25 .125 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn1 0 0 0 .967 .00571 .00572 .00478 .00100 -.00063 -.00075 |
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Al1 0 0 0 .033 .00571 .00572 .00478 .00100 -.00063 -.00075 |
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Ca1 .36180 0 .25 .00605 .00740 .00775 0 0 -.00111 |
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Ca2 0 .25 .125 .00918 .00918 .0072 -.00300 0 0 |
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Si1 .11599 0 .25 .0045 .0057 .0046 0 0 -.00035 |
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O1 .29485 .71842 .09651 .0094 .0070 .0056 -.0009 .0003 -.0011 |
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O2 .15990 .55480 .05381 .0071 .0085 .0074 -.0018 .0008 .0012 |
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O3 .44271 .36023 .02146 .947 .0093 .0071 .0083 -.0014 .0022 -.0007 |
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Si2 .5 .25 .125 .047 .6 |
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H3 .433 .354 .080 .95 4.6 |
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O3a .456 .346 .036 .044 .79 |
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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)
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
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Sample: P = 8.6 GPa |
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_database_code_amcsd 0002621 |
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12.1577 12.1577 11.6919 90 90 90 *I4_1/acd |
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.5 .25 .125 |
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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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Mn1 0 0 0 .00133 .00149 .00164 .00018 -.00015 .00009 |
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Ca1 .36427 0 .25 .00149 .00172 .00190 0 0 .00009 |
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Ca2 0 .25 .125 .00172 .00172 .00173 -.00090 0 0 |
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Si1 .11789 0 .25 .947 .74 |
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O1 .29942 .71776 .09575 .91 |
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O2 .15909 .55218 .05617 .86 |
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O3 .44546 .35596 .02735 .76 |
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Si2 .5 .25 .125 .047 .8 |
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H3 .433 .354 .08 .95 5.0 |
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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)
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn hydrogarnet, henritermierite |
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Sample: T = 293 K after heating to 800 K |
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_database_code_amcsd 0002622 |
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12.1225 12.1225 12.1225 90 90 90 Ia-3d |
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atom x y z occ Biso |
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Mn1 0 0 0 1.33 |
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Mn2 .312 .062 3/8 .044 .79 |
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Ca 0 .25 .125 1.42 |
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Si1 3/8 0 .25 .81 .9 |
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O .4627 -.0487 .1540 2.0 |
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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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