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Titanite |
 |
Arlt T, Armbruster T, Ulmer P, Peters T |
 |
American Mineralogist 83 (1998) 657-660 |
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MnSi2O5 with the titanite structure: A new high-pressure phase in |
|
the MnO-SiO2 binary |
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_database_code_amcsd 0002012 |
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6.332 8.161 6.583 90 114.459 90 C2/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn 0 .32050 .25 .0111 .0058 .0107 0 .0040 0 |
|
Si(M) 0 0 0 .0062 .0054 .0058 .0003 .0028 -.0001 |
|
Si(T) 0 .3234 .75 .0058 .0049 .0058 0 .0024 0 |
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O1 0 .0649 .25 .007 .007 .004 0 .001 0 |
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O2 -.1979 .5518 .0913 .0074 .0095 .0103 -.0013 .0035 -.0031 |
|
O3 .0919 .2076 .6018 .010 .0053 .009 -.0010 .0057 -.0009 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Kanoite |
|
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T |
|
American Mineralogist 83 (1998) 1176-1181 |
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High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes: |
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Influence of cation size and electronic structure |
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Sample at P = 0.0 GPa |
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_database_code_amcsd 0002049 |
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9.7196 8.9172 5.2465 90 108.74 90 P2_1/c |
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atom x y z occ Biso |
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Mg1 .25065 .6537 .2279 .900 .58 |
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Mn1 .25065 .6537 .2279 .100 .58 |
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Mn2 .25487 .02031 .2269 .744 .82 |
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Mg2 .25487 .02031 .2269 .256 .82 |
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SiA .04220 .34061 .2806 .63 |
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SiB .54959 .83774 .2358 .64 |
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O1A .8671 .3378 .1725 .77 |
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O1B .3741 .8382 .1312 .82 |
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O2A .1188 .5006 .3237 .91 |
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O2B .6281 .9881 .3715 .96 |
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O3A .1042 .2677 .5875 .89 |
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O3B .6047 .7066 .4751 .88 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Kanoite |
|
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T |
|
American Mineralogist 83 (1998) 1176-1181 |
|
High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes: |
|
Influence of cation size and electronic structure |
|
Sample at P = 5.2 GPa |
|
_database_code_amcsd 0002050 |
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9.4199 8.7830 5.0201 90 103.050 90 C2/c |
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atom x y z occ Biso |
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Mg1 0 .9064 .25 .836 1.09 |
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Mn1 0 .9064 .25 .164 1.09 |
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Mn2 0 .2812 .25 .264 .85 |
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Mg2 0 .2812 .25 .736 .85 |
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Si .2945 .0910 .2187 .87 |
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O1 .1225 .0881 .1409 1.01 |
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O2 .3758 .2427 .3615 .97 |
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O3 .3488 .0514 .9339 1.15 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Titanite |
|
Kunz M, Arlt T, Stolz J |
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American Mineralogist 85 (2000) 1465-1473 |
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In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
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and high temperature |
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Sample #001 at P = 0.21 GPa, T = 300 K |
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_database_code_amcsd 0002524 |
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7.0572 8.7108 6.5534 90 113.786 90 P2_1/a |
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atom x y z |
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Ca .239 .913 .750 |
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Ti .527 .753 .246 |
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Si .759 .934 .774 |
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O1 .766 .810 .270 |
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O2 .897 .800 .928 |
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O3 .353 .945 .125 |
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O4 .895 .338 .436 |
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O5 .378 .468 .646 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
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Sample #002 at P = 0.87 GPa, T = 609 K |
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_database_code_amcsd 0002525 |
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7.0512 8.7141 6.5521 90 113.735 90 P2_1/a |
|
atom x y z |
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Ca .244 .924 .744 |
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Ti .503 .747 .241 |
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Si .738 .923 .756 |
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O1 .871 .780 .251 |
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O2 .926 .816 .932 |
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O3 .378 .955 .142 |
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O4 .930 .310 .433 |
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O5 .389 .466 .682 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #003 at P = 0.71 GPa, T = 483 K |
|
_database_code_amcsd 0002526 |
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7.0494 8.7102 6.5484 90 113.742 90 P2_1/a |
|
atom x y z |
|
Ca .255 .919 .757 |
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Ti .499 .748 .256 |
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Si .735 .929 .752 |
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O1 .755 .806 .251 |
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O2 .920 .817 .923 |
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O3 .386 .947 .162 |
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O4 .918 .308 .438 |
|
O5 .370 .468 .656 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #004 at P = 1.21 GPa, T = 670 K |
|
_database_code_amcsd 0002527 |
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7.0442 8.7132 6.5476 90 113.705 90 P2_1/a |
|
atom x y z |
|
Ca .264 .914 .743 |
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Ti .517 .751 .243 |
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Si .736 .932 .757 |
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O1 .784 .814 .235 |
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O2 .907 .807 .933 |
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O3 .367 .950 .139 |
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O4 .922 .319 .452 |
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O5 .371 .461 .674 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #005 at P = 1.26 GPa, T = 648 K |
|
_database_code_amcsd 0002528 |
|
7.0391 8.7100 6.5433 90 113.686 90 P2_1/a |
|
atom x y z |
|
Ca .264 .913 .738 |
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Ti .525 .748 .246 |
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Si .726 .936 .752 |
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O1 .750 .829 .249 |
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O2 .899 .813 .923 |
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O3 .369 .949 .126 |
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O4 .929 .319 .452 |
|
O5 .368 .454 .678 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #006 at P = 1.23 GPa, T = 628 K |
|
_database_code_amcsd 0002529 |
|
7.0411 8.7106 6.5441 90 113.682 90 P2_1/a |
|
atom x y z |
|
Ca .265 .915 .739 |
|
Ti .512 .746 .244 |
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Si .728 .935 .756 |
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O1 .736 .818 .249 |
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O2 .902 .813 .918 |
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O3 .367 .944 .124 |
|
O4 .920 .316 .442 |
|
O5 .373 .462 .672 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #007 at P = 1.70 GPa, T = 627 K |
|
_database_code_amcsd 0002530 |
|
7.0246 8.7037 6.5329 90 113.619 90 A2/a |
|
atom x y z |
|
Ca .25 .1608 0 |
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Ti 1/2 0 1/2 |
|
Si 3/4 .182 0 |
|
O1 3/4 .073 1/2 |
|
O3 .894 .064 .195 |
|
O5 .376 .211 .402 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #008 at P = 1.69 GPa, T = 518 K |
|
_database_code_amcsd 0002531 |
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7.0187 8.6965 6.5243 90 113.594 90 P2_1/a |
|
atom x y z |
|
Ca .266 .912 .754 |
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Ti .525 .756 .254 |
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Si .753 .931 .745 |
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O1 .808 .813 .241 |
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O2 .916 .813 .934 |
|
O3 .392 .968 .176 |
|
O4 .910 .319 .453 |
|
O5 .369 .454 .649 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #009 at P = 1.77 GPa, T = 555 K |
|
_database_code_amcsd 0002532 |
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7.0186 8.6983 6.5272 90 113.617 90 P2_1/a |
|
atom x y z |
|
Ca .274 .911 .766 |
|
Ti .519 .755 .254 |
|
Si .755 .934 .748 |
|
O1 .869 .788 .247 |
|
O2 .912 .811 .940 |
|
O3 .403 .971 .176 |
|
O4 .942 .319 .432 |
|
O5 .387 .458 .655 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #010 at P = 1.84 GPa, T = 581 K |
|
_database_code_amcsd 0002533 |
|
7.0169 8.6981 6.5264 90 113.603 90 A2/a |
|
atom x y z |
|
Ca .25 .159 0 |
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Ti 1/2 0 1/2 |
|
Si 3/4 .188 0 |
|
O1 3/4 .075 1/2 |
|
O3 .912 .069 .186 |
|
O5 .380 .213 .395 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #011 at P = 1.88 GPa, T = 560 K |
|
_database_code_amcsd 0002534 |
|
7.0158 8.6986 6.5257 90 113.592 90 A2/a |
|
atom x y z |
|
Ca .25 .159 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .188 0 |
|
O1 3/4 .079 1/2 |
|
O3 .915 .069 .187 |
|
O5 .384 .213 .401 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #012 at P = 2.87 GPa, T = 666 K |
|
_database_code_amcsd 0002535 |
|
6.9915 8.6881 6.5068 90 113.492 90 A2/a |
|
atom x y z |
|
Ca .25 .163 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .193 0 |
|
O1 3/4 .063 1/2 |
|
O3 .916 .067 .175 |
|
O5 .401 .220 .402 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #013 at P = 3.25 GPa, T = 538 K |
|
_database_code_amcsd 0002536 |
|
6.9754 8.6723 6.4885 90 113.443 90 A2/a |
|
atom x y z |
|
Ca .25 .164 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .196 0 |
|
O1 3/4 .063 1/2 |
|
O3 .919 .072 .176 |
|
O5 .405 .225 .396 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #014 at P = 3.19 GPa, T = 490 K |
|
_database_code_amcsd 0002537 |
|
6.9749 8.6726 6.4885 90 113.466 90 A2/a |
|
atom x y z |
|
Ca .25 .162 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .195 0 |
|
O1 3/4 .050 1/2 |
|
O3 .925 .067 .173 |
|
O5 .404 .220 .401 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #015 at P = 3.13 GPa, T = 448 K |
|
_database_code_amcsd 0002538 |
|
6.9736 8.6716 6.4889 90 113.487 90 A2/a |
|
atom x y z |
|
Ca .25 .162 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .195 0 |
|
O1 3/4 .048 1/2 |
|
O3 .929 .068 .176 |
|
O5 .402 .214 .395 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #016 at P = 2.88 GPa, T = 371 K |
|
_database_code_amcsd 0002539 |
|
6.9786 8.6726 6.4910 90 113.491 90 A2/a |
|
atom x y z |
|
Ca .25 .165 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .188 0 |
|
O1 3/4 .051 1/2 |
|
O3 .924 .067 .180 |
|
O5 .391 .214 .394 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #017 at P = 2.66 GPa, T = 303 K |
|
_database_code_amcsd 0002540 |
|
6.9820 8.6748 6.4924 90 113.498 90 P2_1/a |
|
atom x y z |
|
Ca .253 .916 .744 |
|
Ti .493 .732 .246 |
|
Si .712 .935 .752 |
|
O1 .727 .802 .242 |
|
O2 .901 .816 .921 |
|
O3 .419 .950 .146 |
|
O4 .952 .308 .434 |
|
O5 .376 .477 .670 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #018 at P = 3.56 GPa, T = 658 K |
|
_database_code_amcsd 0002541 |
|
6.9737 8.6760 6.4902 90 113.434 90 A2/a |
|
atom x y z |
|
Ca .25 .168 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .191 0 |
|
O1 3/4 .058 1/2 |
|
O3 .926 .067 .175 |
|
O5 .395 .216 .397 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #019 at P = 3.97 GPa, T = 659 K |
|
_database_code_amcsd 0002542 |
|
6.9656 8.6709 6.4816 90 113.399 90 A2/a |
|
atom x y z |
|
Ca .25 .166 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .193 0 |
|
O1 3/4 .052 1/2 |
|
O3 .930 .069 .176 |
|
O5 .398 .219 .390 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #020 at P = 4.29 GPa, T = 618 K |
|
_database_code_amcsd 0002543 |
|
6.9560 8.6644 6.4713 90 113.358 90 A2/a |
|
atom x y z |
|
Ca .25 .166 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .195 0 |
|
O1 3/4 .053 1/2 |
|
O3 .926 .070 .174 |
|
O5 .396 .219 .387 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #021 at P = 4.26 GPa, T = 568 K |
|
_database_code_amcsd 0002544 |
|
6.9529 8.6610 6.4677 90 113.347 90 A2/a |
|
atom x y z |
|
Ca .25 .166 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .196 0 |
|
O1 3/4 .057 1/2 |
|
O3 .921 .069 .170 |
|
O5 .398 .214 .392 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #022 at P = 4.11 GPa, T = 525 K |
|
_database_code_amcsd 0002545 |
|
6.9540 8.6603 6.4674 90 113.348 90 A2/a |
|
atom x y z |
|
Ca .25 .163 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .197 0 |
|
O1 3/4 .048 1/2 |
|
O3 .924 .071 .172 |
|
O5 .396 .217 .388 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #023 at P = 4.10 GPa, T = 483 K |
|
_database_code_amcsd 0002546 |
|
6.9527 8.6576 6.4666 90 113.349 90 A2/a |
|
atom x y z |
|
Ca .25 .165 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .188 0 |
|
O1 3/4 .043 1/2 |
|
O3 .923 .072 .179 |
|
O5 .396 .219 .394 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #024 at P = 3.86 GPa, T = 399 K |
|
_database_code_amcsd 0002547 |
|
6.9543 8.6586 6.4707 90 113.380 90 A2/a |
|
atom x y z |
|
Ca .25 .161 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .196 0 |
|
O1 3/4 .032 1/2 |
|
O3 .928 .076 .177 |
|
O5 .393 .215 .387 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #025 at P = 3.63 GPa, T = 301 K |
|
_database_code_amcsd 0002548 |
|
6.9559 8.6586 6.4672 90 113.376 90 A2/a |
|
atom x y z |
|
Ca .25 .165 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .196 0 |
|
O1 3/4 .047 1/2 |
|
O3 .925 .071 .169 |
|
O5 .398 .217 .394 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #026 at P = 4.67 GPa, T = 658 K |
|
_database_code_amcsd 0002549 |
|
6.9496 8.6605 6.4654 90 113.342 90 A2/a |
|
atom x y z |
|
Ca .25 .165 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .194 0 |
|
O1 3/4 .057 1/2 |
|
O3 .923 .071 .176 |
|
O5 .394 .219 .383 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #027 at P = 4.93 GPa, T = 609 K |
|
_database_code_amcsd 0002550 |
|
6.9413 8.6549 6.4570 90 113.317 90 A2/a |
|
atom x y z |
|
Ca .25 .164 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .194 0 |
|
O1 3/4 .051 1/2 |
|
O3 .923 .074 .178 |
|
O5 .397 .221 .386 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #028 at P = 4.88 GPa, T = 568 K |
|
_database_code_amcsd 0002551 |
|
6.9410 8.6539 6.4559 90 113.333 90 A2/a |
|
atom x y z |
|
Ca .25 .161 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .193 0 |
|
O1 3/4 .049 1/2 |
|
O3 .923 .073 .176 |
|
O5 .386 .217 .380 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #029 at P = 4.80 GPa, T = 522 K |
|
_database_code_amcsd 0002552 |
|
6.9409 8.6532 6.4551 90 113.331 90 A2/a |
|
atom x y z |
|
Ca .25 .160 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .194 0 |
|
O1 3/4 .049 1/2 |
|
O3 .920 .073 .177 |
|
O5 .388 .216 .381 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #030 at P = 4.75 GPa, T = 469 K |
|
_database_code_amcsd 0002553 |
|
6.9395 8.6529 6.4550 90 113.338 90 A2/a |
|
atom x y z |
|
Ca .25 .161 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .195 0 |
|
O1 3/4 .048 1/2 |
|
O3 .922 .075 .175 |
|
O5 .392 .219 .383 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #031 at P = 4.61 GPa, T = 396 K |
|
_database_code_amcsd 0002554 |
|
6.9385 8.6498 6.4533 90 113.348 90 A2/a |
|
atom x y z |
|
Ca .25 .160 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .196 0 |
|
O1 3/4 .042 1/2 |
|
O3 .919 .077 .177 |
|
O5 .389 .218 .378 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #032 at P = 4.45 GPa, T = 338 K |
|
_database_code_amcsd 0002555 |
|
6.9399 8.6524 6.4547 90 113.352 90 A2/a |
|
atom x y z |
|
Ca .25 .161 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .198 0 |
|
O1 3/4 .047 1/2 |
|
O3 .922 .077 .172 |
|
O5 .392 .219 .381 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #033 at P = 4.36 GPa, T = 301 K |
|
_database_code_amcsd 0002556 |
|
6.9414 8.6521 6.4553 90 113.357 90 A2/a |
|
atom x y z |
|
Ca .25 .162 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .196 0 |
|
O1 3/4 .045 1/2 |
|
O3 .923 .076 .174 |
|
O5 .393 .221 .383 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #034 at P = 4.89 GPa, T = 656 K |
|
_database_code_amcsd 0002557 |
|
6.9443 8.6582 6.4621 90 113.327 90 A2/a |
|
atom x y z |
|
Ca .25 .164 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .192 0 |
|
O1 3/4 .056 1/2 |
|
O3 .919 .069 .178 |
|
O5 .394 .218 .388 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #035 at P = 4.34 GPa, T = 660 K |
|
_database_code_amcsd 0002558 |
|
6.9534 8.6641 6.4730 90 113.361 90 A2/a |
|
atom x y z |
|
Ca .25 .165 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .194 0 |
|
O1 3/4 .057 1/2 |
|
O3 .917 .068 .171 |
|
O5 .391 .211 .389 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #036 at P = 3.79 GPa, T = 662 K |
|
_database_code_amcsd 0002559 |
|
6.9664 8.6728 6.4846 90 113.400 90 A2/a |
|
atom x y z |
|
Ca .25 .167 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .195 0 |
|
O1 3/4 .059 1/2 |
|
O3 .915 .066 .167 |
|
O5 .390 .210 .390 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #037 at P = 2.87 GPa, T = 666 K |
|
_database_code_amcsd 0002560 |
|
6.9915 8.6881 6.5068 90 113.492 90 A2/a |
|
atom x y z |
|
Ca .25 .1674 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .189 0 |
|
O1 3/4 .050 1/2 |
|
O3 .908 .066 .175 |
|
O5 .386 .210 .398 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #038 at P = 2.74 GPa, T = 619 K |
|
_database_code_amcsd 0002561 |
|
6.9926 8.6872 6.5068 90 113.494 90 A2/a |
|
atom x y z |
|
Ca .25 .168 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .191 0 |
|
O1 3/4 .059 1/2 |
|
O3 .907 .066 .174 |
|
O5 .383 .206 .398 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #039 at P = 2.65 GPa, T = 576 K |
|
_database_code_amcsd 0002562 |
|
6.9915 8.6849 6.5051 90 113.497 90 A2/a |
|
atom x y z |
|
Ca .25 .168 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .190 0 |
|
O1 3/4 .058 1/2 |
|
O3 .907 .065 .174 |
|
O5 .381 .206 .396 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #040 at P = 2.51 GPa, T = 523 K |
|
_database_code_amcsd 0002563 |
|
6.9929 8.6850 6.5059 90 113.508 90 A2/a |
|
atom x y z |
|
Ca .25 .168 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .190 0 |
|
O1 3/4 .060 1/2 |
|
O3 .907 .065 .174 |
|
O5 .380 .207 .395 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #041 at P = 2.39 GPa, T = 481 K |
|
_database_code_amcsd 0002564 |
|
6.9950 8.6858 6.5068 90 113.516 90 A2/a |
|
atom x y z |
|
Ca .25 .168 0 |
|
Ti 1/2 0 1/2 |
|
Si 3/4 .190 0 |
|
O1 3/4 .063 1/2 |
|
O3 .908 .065 .174 |
|
O5 .379 .206 .393 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #042 at P = 2.25 GPa, T = 440 K |
|
_database_code_amcsd 0002565 |
|
6.9982 8.6853 6.5079 90 113.523 90 P2_1/a |
|
atom x y z |
|
Ca .257 .917 .762 |
|
Ti .524 .753 .238 |
|
Si .727 .936 .758 |
|
O1 .783 .807 .275 |
|
O2 .913 .819 .912 |
|
O3 .394 .948 .138 |
|
O4 .912 .320 .445 |
|
O5 .367 .473 .648 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #043 at P = 2.16 GPa, T = 399 K |
|
_database_code_amcsd 0002566 |
|
6.9990 8.6860 6.5073 90 113.521 90 P2_1/a |
|
atom x y z |
|
Ca .254 .9172 .759 |
|
Ti .524 .757 .235 |
|
Si .727 .938 .758 |
|
O1 .783 .817 .277 |
|
O2 .909 .815 .909 |
|
O3 .385 .936 .138 |
|
O4 .911 .317 .446 |
|
O5 .369 .470 .650 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #044 at P = 2.05 GPa, T = 354 K |
|
_database_code_amcsd 0002567 |
|
6.9984 8.6846 6.5063 90 113.521 90 P2_1/a |
|
atom x y z |
|
Ca .255 .917 .759 |
|
Ti .526 .759 .236 |
|
Si .724 .936 .758 |
|
O1 .782 .820 .274 |
|
O2 .911 .816 .910 |
|
O3 .382 .934 .137 |
|
O4 .912 .316 .447 |
|
O5 .372 .472 .656 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Kunz M, Arlt T, Stolz J |
|
American Mineralogist 85 (2000) 1465-1473 |
|
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure |
|
and high temperature |
|
Sample #045 at P = 1.88 GPa, T = 301 K |
|
_database_code_amcsd 0002568 |
|
7.0014 8.6869 6.5081 90 113.533 90 P2_1/a |
|
atom x y z |
|
Ca .256 .9159 .762 |
|
Ti .526 .757 .237 |
|
Si .723 .937 .755 |
|
O1 .779 .822 .275 |
|
O2 .910 .817 .909 |
|
O3 .377 .931 .134 |
|
O4 .912 .315 .448 |
|
O5 .374 .469 .659 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kanoite |
|
Arlt T, Armbruster T |
| |
European Journal of Mineralogy 9 (1997) 953-964 |
|
The temperature-dependent P2_1/c - C2/c phase transition in the |
|
clinopyroxene kanoite MnMg[Si2O6]: a single-crystal X-ray and optical study |
|
T = 200 C |
|
_database_code_amcsd 0006698 |
|
9.758 8.897 5.283 90 108.74 90 P2_1/c |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 .2506 .6539 .2367 .969 .48 .0063 .0064 .0057 .001 .0019 .0006 |
|
MnM1 .2506 .6539 .2367 .031 .48 .0063 .0064 .0057 .001 .0019 .0006 |
|
CaM2 .2531 .02387 .2353 .07 .95 .0128 .0126 .0093 .0017 .0014 .0010 |
|
MnM2 .2531 .02387 .2353 .790 .95 .0128 .0126 .0093 .0017 .0014 .0010 |
|
MgM2 .2531 .02387 .2353 .140 .95 .0128 .0126 .0093 .0017 .0014 .0010 |
|
SiA .0420 .3410 .2693 .56 .0059 .0073 .0080 -.0005 .0023 -.0007 |
|
SiB .5462 .8391 .2426 .58 .0070 .0078 .0079 -.0012 .0031 -.0009 |
|
O1A .8670 .3376 .1629 .69 .006 .012 .009 .000 .003 .000 |
|
O1B .3712 .8377 .1370 .72 .005 .011 .010 -.001 .002 .000 |
|
O2A .1182 .5021 .3265 .89 .012 .008 .014 -.004 .005 -.002 |
|
O2B .6239 .9942 .3571 1.13 .015 .013 .015 .004 .004 .010 |
|
O3A .1043 .2586 .5661 .99 .007 .015 .015 .004 .004 .010 |
|
O3B .6046 .7199 .4984 1.03 .011 .018 .012 .000 .006 .006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kanoite |
|
Arlt T, Armbruster T |
| |
European Journal of Mineralogy 9 (1997) 953-964 |
|
The temperature-dependent P2_1/c - C2/c phase transition in the |
|
clinopyroxene kanoite MnMg[Si2O6]: a single-crystal X-ray and optical study |
|
T = 270 C |
|
_database_code_amcsd 0006699 |
|
9.796 8.880 5.315 90 109.26 90 C2/c |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 0 .9041 1/4 .979 .65 .0084 .0075 .0078 0 .0017 0 |
|
MnM1 0 .9041 1/4 .021 .65 .0084 .0075 .0078 0 .0017 0 |
|
CaM2 0 .2740 1/4 .07 1.20 .0169 .0144 .0118 0 .0013 0 |
|
MnM2 0 .2740 1/4 .786 1.20 .0169 .0144 .0118 0 .0013 0 |
|
MgM2 0 .2740 1/4 .144 1.20 .0169 .0144 .0118 0 .0013 0 |
|
Si .2935 .0905 .2592 .71 .0080 .0088 .0099 -.0010 .0028 -.0008 |
|
O1 .1190 .0882 .1510 .92 .0077 .013 .014 -.0001 .0031 -.0010 |
|
O2 .3699 .2502 .3402 1.29 .017 .012 .020 -.0047 .0068 -.0031 |
|
O3 .3538 .0060 .0420 1.64 .011 .030 .020 .0003 .0031 -.015 |
|
|
| Download AMC data (View Text File)
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Phengite |
| |
Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R |
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European Journal of Mineralogy 12 (2000) 955-963 |
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Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas |
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Sample: synthetic 2M_1 |
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_database_code_amcsd 0006844 |
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5.2046 9.0368 19.886 90 95.615 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K 0 .0936 .25 .964 .0314 .0303 .0271 .037 0 .0027 0 |
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AlM2 .2463 .08152 .00008 .588 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
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MgM2 .2463 .08152 .00008 .365 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
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FeM2 .2463 .08152 .00008 .019 .0144 .0167 .0116 .0146 .0002 .0004 .0005 |
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SiT1 .4619 .92804 .13519 .952 .0135 .0151 .0093 .0160 -.0003 .0009 .0002 |
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AlT1 .4619 .92804 .13519 .048 .0135 .0151 .0093 .0160 -.0003 .0009 .0002 |
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SiT2 .4524 .25805 .13522 .952 .0140 .0145 .0121 .0153 -.0003 .0009 .0002 |
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AlT2 .4524 .25805 .13522 .048 .0140 .0145 .0121 .0153 -.0003 .0009 .0002 |
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O1 .4601 .0931 .16892 .0187 .0235 .0124 .0201 -.0005 .0017 .0009 |
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O2 .2253 .8349 .16261 .0179 .0129 .0198 .0211 -.0038 .0021 -.0004 |
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O3 .2256 .3478 .16924 .0193 .0209 .0200 .0167 .0046 .0007 -.0011 |
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O4 .4530 .9349 .05491 .0182 .0183 .0198 .0166 -.0020 .0019 .0002 |
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O5 .4016 .2513 .05458 .0176 .0184 .0186 .0152 -.0003 -.0015 .0020 |
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Oh6 .4555 .5661 .05460 .6 .0261 .0354 .0205 .0228 .0067 .0043 -.0013 |
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F6 .4555 .5661 .05460 .4 .0261 .0354 .0205 .0228 .0067 .0043 -.0013 |
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H .395 .634 .058 .6 .023 |
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Phengite |
| |
Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R |
| |
European Journal of Mineralogy 12 (2000) 955-963 |
|
Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas |
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Sample: synthetic 3T |
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_database_code_amcsd 0006845 |
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5.2110 5.2110 29.689 90 90 120 P3_112 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .1239 .2477 1/6 .0347 .0280 .038 .0413 .0191 -.0018 0 |
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AlM2 -.1975 -.09875 0 .403 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
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MgM2 -.1975 -.09875 0 .25 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
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FeM2 -.1975 -.09875 0 .013 .0124 .0122 .0122 .0128 .0061 0 -.0006 |
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AlM3 .4550 .2275 0 .403 .0175 .015 .0131 .025 .0075 0 .001 |
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MgM3 .4550 .2275 0 .25 .0175 .015 .0131 .025 .0075 0 .001 |
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FeM3 .4550 .2275 0 .013 .0175 .015 .0131 .025 .0075 0 .001 |
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SiT1 .7900 .5815 .0903 .952 .0159 .0182 .0219 .0069 .0106 -.0012 .0005 |
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AlT1 .7900 .5815 .0903 .048 .0159 .0182 .0219 .0069 .0106 -.0012 .0005 |
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SiT2 .4714 .9221 .0900 .952 .0115 .0014 .0014 .029 -.0011 -.0011 -.0009 |
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AlT2 .4714 .9221 .0900 .048 .0115 .0014 .0014 .029 -.0011 -.0011 -.0009 |
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O1 .7564 .5698 .0361 .016 .008 .008 .022 -.004 .001 .001 |
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O2 .4973 .9267 .0367 .019 .018 .011 .018 -.001 -.000 .005 |
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O3 .6411 .7568 .1129 .021 .016 .028 .026 .016 -.002 -.003 |
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O4 .1273 .7350 .1092 .017 .015 .015 .021 -.011 .001 .001 |
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O5 .616 .252 .1124 .025 .042 .030 .021 .032 -.002 -.001 |
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Oh6 .133 .198 .0363 .6 .024 .032 .029 .023 .022 -.002 -.003 |
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F6 .133 .198 .0363 .4 .024 .032 .029 .023 .022 -.002 -.003 |
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H .076 .280 .039 .6 .03 |
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Blythite |
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Arlt T, Armbruster T, Miletich R, Ulmer P, Peters T |
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Physics and Chemistry of Minerals 26 (1998) 100-106 |
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High pressure single-crystal synthesis, structure and compressibility |
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of the garnet Mn2+3Mn3+2[SiO4]3 |
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Sample: T = 100 K |
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_database_code_amcsd 0008166 |
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11.788 11.788 11.788 90 90 90 Ia-3d |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 1/4 1/8 .52 .0072 .0072 .0053 .0015 0 0 |
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Mn 0 0 0 .39 .0049 .0049 .0049 -.0003 -.0003 -.0003 |
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Si 3/8 0 1/4 .64 .003 .0105 .0105 0 0 0 |
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O .0363 .0526 .6570 .91 .006 .010 .019 -.001 -.003 .002 |
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Blythite |
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Arlt T, Armbruster T, Miletich R, Ulmer P, Peters T |
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Physics and Chemistry of Minerals 26 (1998) 100-106 |
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High pressure single-crystal synthesis, structure and compressibility |
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of the garnet Mn2+3Mn3+2[SiO4]3 |
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Sample: T = 298 K |
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_database_code_amcsd 0008167 |
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11.801 11.801 11.801 90 90 90 Ia-3d |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 1/4 1/8 .89 .0133 .0133 .007 .003 0 0 |
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Mn 0 0 0 .58 .0074 .0074 .0074 -.0003 -.0003 -.0003 |
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Si 3/8 0 1/4 .79 .008 .011 .011 0 0 0 |
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O .0362 .0516 .6569 1.13 .010 .013 .020 .000 -.007 .002 |
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Spodumene |
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Arlt T, Angel R J |
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Physics and Chemistry of Minerals 27 (2000) 719-731 |
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Displacive phase transitions in C-centred clinopyroxenes: |
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spodumene, LiScSi2O6 and ZnSiO3 |
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Sample: P = 0 GPa |
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_database_code_amcsd 0008492 |
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9.4628 8.3882 5.2186 90 110.187 90 C2/c |
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atom x y z Biso |
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LiM2 0 .2750 .25 2.35 |
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AlM1 0 .90661 .25 .64 |
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Si .29409 .09345 .25619 .61 |
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O1 .10971 .08236 .1403 .70 |
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O2 .36453 .2671 .3001 .92 |
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O3 .35647 .9866 .0586 .92 |
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| Download AMC data (View Text File)
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| |
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Spodumene |
|
Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
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Displacive phase transitions in C-centred clinopyroxenes: |
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spodumene, LiScSi2O6 and ZnSiO3 |
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Sample: P = 3.164 GPa |
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_database_code_amcsd 0008493 |
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9.3895 8.3240 5.1865 90 110.023 90 C2/c |
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atom x y z Biso |
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LiM2 0 .2777 .25 2.1 |
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AlM1 0 .9082 .25 .32 |
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Si .29460 .09429 .2566 .37 |
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O1 .1088 .0843 .1415 .44 |
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O2 .3641 .2689 .3018 .61 |
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O3 .3574 .9870 .0576 .56 |
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|
| Download AMC data (View Text File)
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|
| |
|
Spodumene |
|
Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
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Displacive phase transitions in C-centred clinopyroxenes: |
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spodumene, LiScSi2O6 and ZnSiO3 |
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Sample: P = 3.342 GPa |
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_database_code_amcsd 0008494 |
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9.3114 8.3614 5.1100 90 109.274 90 P2_1/c |
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atom x y z Biso |
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LiM2 .2563 .016 .230 2.2 |
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AlM1 .2497 .6561 .2234 .32 |
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SiA .0466 .3440 .2738 .32 |
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SiB .5505 .8426 .2364 .35 |
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O1A .8616 .3316 .1661 .36 |
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O1B .3628 .8297 .1126 .32 |
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O2A .1175 .5175 .2875 .53 |
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O2B .6215 .0084 .3520 .58 |
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O3A .1086 .2813 .5914 .34 |
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O3B .6102 .7126 .4845 .58 |
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|
| Download AMC data (View Text File)
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|
| |
|
Spodumene |
|
Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
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Displacive phase transitions in C-centred clinopyroxenes: |
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spodumene, LiScSi2O6 and ZnSiO3 |
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Sample: P = 8.835 GPa |
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_database_code_amcsd 0008495 |
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9.2007 8.2656 5.0240 90 108.910 90 P2_1/c |
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atom x y z Biso |
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LiM2 .2587 .015 .224 2.3 |
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AlM1 .2505 .6565 .2156 .31 |
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SiA .0468 .3441 .2821 .42 |
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SiB .5533 .8413 .2302 .39 |
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O1A .8590 .3327 .1741 .36 |
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O1B .3659 .8307 .1081 .37 |
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O2A .1168 .5169 .2844 .82 |
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O2B .6247 .0074 .3662 .33 |
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O3A .1128 .2857 .6091 .27 |
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O3B .6136 .6999 .4667 .36 |
|
|
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|
| |
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LiScSi2O6 |
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Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
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Displacive phase transitions in C-centred clinopyroxenes: |
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spodumene, LiScSi2O6 and ZnSiO3 |
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Sample: P = 0 GPa |
|
_database_code_amcsd 0008496 |
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9.7969 8.9459 5.3581 90 110.376 90 C2/c |
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atom x y z Biso |
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LiM2 0 .2574 .25 1.54 |
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ScM1 0 .89501 .25 .40 |
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Si .29900 .08678 .2778 .40 |
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O1 .1209 .0835 .1582 .46 |
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O2 .3709 .2486 .3448 .71 |
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O3 .3545 .0057 .0579 .83 |
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|
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|
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LiScSi2O6 |
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Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
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Displacive phase transitions in C-centred clinopyroxenes: |
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spodumene, LiScSi2O6 and ZnSiO3 |
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Sample: P = 2.113 GPa |
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_database_code_amcsd 0008497 |
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9.6937 8.8958 5.3047 90 109.992 90 P2_1/c |
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atom x y z Biso |
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LiM2 .247 .008 .236 2.4 |
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ScM1 .2510 .6453 .2360 .34 |
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SiA .0506 .3360 .2900 .44 |
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SiB .5508 .8368 .2641 .45 |
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O1A .8724 .3313 .1715 .60 |
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O1B .3711 .8356 .1459 .43 |
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O2A .1170 .5007 .3297 .64 |
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O2B .6260 .9946 .3701 .70 |
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O3A .1088 .2630 .5861 .43 |
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O3B .6036 .7192 .5171 .51 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiScSi2O6 |
| |
Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
|
Displacive phase transitions in C-centred clinopyroxenes: |
|
spodumene, LiScSi2O6 and ZnSiO3 |
|
Sample: P = 4.804 GPa |
|
_database_code_amcsd 0008498 |
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9.5954 8.8304 5.2448 90 109.601 90 P2_1/c |
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atom x y z Biso |
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LiM2 .2519 .011 .228 2.2 |
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ScM1 .25121 .64561 .2289 .28 |
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SiA .0515 .3369 .2966 .36 |
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SiB .5532 .8352 .2564 .38 |
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O1A .8717 .3303 .1792 .43 |
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O1B .3728 .8341 .1390 .38 |
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O2A .1165 .5023 .3239 .72 |
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O2B .6285 .9904 .3811 .51 |
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O3A .1116 .2675 .6006 .44 |
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O3B .6047 .7067 .4960 .53 |
|
|
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|
| |
|
ZnSiO3 |
| |
Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
|
Displacive phase transitions in C-centred clinopyroxenes: |
|
spodumene, LiScSi2O6 and ZnSiO3 |
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Sample: P = .321 GPa |
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_database_code_amcsd 0008499 |
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9.7633 9.1598 5.2889 90 111.294 90 C2/c |
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atom x y z Biso |
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ZnM1 .5 .3930 .25 .36 |
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ZnM2 0 .2364 .25 .38 |
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Si .3025 .0855 .2668 .14 |
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O1 .1227 .0863 .1428 .57 |
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O2 .3802 .2393 .3732 .39 |
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O3 .3543 .0259 .0244 .41 |
|
|
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|
| |
|
ZnSiO3 |
| |
Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
|
Displacive phase transitions in C-centred clinopyroxenes: |
|
spodumene, LiScSi2O6 and ZnSiO3 |
|
Sample: P = 4.258 GPa |
|
_database_code_amcsd 0008500 |
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9.5781 8.8905 5.1798 90 109.443 90 P2_1/c |
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atom x y z Biso |
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ZnM1 .2508 .6509 .2247 .36 |
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ZnM2 .2551 .0034 .2211 .38 |
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SiA .0468 .3403 .2924 .14 |
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SiB .5568 .8338 .2397 .14 |
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O1A .8691 .3386 .1800 .57 |
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O1B .3779 .8367 .1300 .57 |
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O2A .1169 .5033 .3365 .39 |
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O2B .6341 .9828 .3895 .39 |
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O3A .1090 .2662 .5982 .41 |
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O3B .6078 .6965 .4702 .41 |
|
|
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|
| |
|
ZnSiO3 |
| |
Arlt T, Angel R J |
| |
Physics and Chemistry of Minerals 27 (2000) 719-731 |
|
Displacive phase transitions in C-centred clinopyroxenes: |
|
spodumene, LiScSi2O6 and ZnSiO3 |
|
Sample: P = 5.304 GPa |
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_database_code_amcsd 0008501 |
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9.4098 8.8327 4.9800 90 103.906 90 C2/c |
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atom x y z Biso |
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ZnM1 .5 .4037 .25 .36 |
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ZnM2 0 .2680 .25 .38 |
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Si .2987 .0881 .2232 .14 |
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O1 .1226 .0906 .1432 .57 |
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O2 .3774 .2356 .3737 .39 |
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O3 .3529 .0538 -.0665 .41 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cornwallite |
|
Arlt T, Armbruster T |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1999 (1999) 468-480 |
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Single-crystal X-ray structure refinement of cornwallite, Cu5(AsO4)2(OH)4: |
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A comparison with its polymorph cornubite and the (PO4)-analogue pseudomalachite |
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Locality: Clara mine, Oberwolfach, Black Forest, Germany |
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Note: Biso for O2 and O4 switched to match calculated values |
|
_database_code_amcsd 0014901 |
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4.600 5.757 17.380 90 91.87 90 P2_1/c |
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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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Cu1 0 0 0 1.12 .0134 .0123 .0171 .0010 .0036 .0029 |
|
Cu2 .95409 .01993 .41501 1.00 .0138 .0149 .0092 .0049 -.0014 .0007 |
|
Cu3 .00471 .18503 .24666 .92 .0140 .0071 .0134 -.0016 -.0064 .0015 |
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As .47804 .41593 .36777 .9 .72 .0075 .0102 .0096 .0003 -.0017 -.0004 |
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P .47804 .41593 .36777 .1 .72 .0075 .0102 .0096 .0003 -.0017 -.0004 |
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O1 .2843 .3372 .4436 1.11 .013 .015 .015 -.001 .006 .000 |
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O2 .6881 .1869 .3485 1.16 .015 .016 .014 .007 .002 -.001 |
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O3 .2476 .4344 .2899 .91 .013 .005 .016 -.001 -.007 -.001 |
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O4 .6692 .6566 .3791 1.8 .021 .017 .030 -.008 -.002 .000 |
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O5 .8292 .3200 .0127 1.04 .010 .013 .016 -.002 .001 .000 |
|
O6 .1551 .9367 .3167 .79 .010 .008 .011 .002 -.004 .001 |
|
H5 .637 .297 .015 3.95 |
|
H6 .349 .924 .323 3.95 |
|
|
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|
| |
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