|
Heulandite |
 |
Wust T, Stolz J, Armbruster T |
 |
American Mineralogist 84 (1999) 1126-1134 |
|
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical |
|
and single-crystal X-ray study |
|
Sample: REE293 |
|
Tetrahedral sites were refined as Si |
|
_database_code_amcsd 0002251 |
|
17.649 17.980 7.412 90 116.22 90 C2/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .17734 .32961 .0917 .0159 .0283 .0181 -.0002 .0086 -.0010 |
|
Si2 .28418 .41088 .4894 .0268 .0215 .0260 -.0006 .0141 -.0007 |
|
Si3 .29145 .19068 .2853 .0227 .0243 .0171 -.0017 .0107 -.0001 |
|
Si4 .43161 .29831 .5786 .0175 .0300 .0178 .0002 .0076 -.0002 |
|
Si5 0 .2771 0 .0159 .0344 .0179 0 .0067 0 |
|
Al1 0 .4221 0 .120 1.7 |
|
Al2 .488 0 .556 .13 3.6 |
|
Al3 .205 .5 .199 .08 3.0 |
|
NaB .468 .5 .771 .39 11.0 |
|
O1 .2985 .5 .5263 .049 .022 .047 0 .021 0 |
|
O2 .2644 .1219 .3841 .059 .039 .050 .000 .040 .009 |
|
O3 .3131 .1556 .1120 .062 .049 .033 .000 .034 -.002 |
|
O4 .2253 .3965 .2459 .047 .041 .028 -.009 .010 -.009 |
|
O5 .5 .3208 .5 .052 .059 .062 0 .046 0 |
|
O6 .0785 .3327 .0409 .018 .041 .056 .000 .016 .007 |
|
O7 .3755 .2295 .4533 .048 .050 .047 -.018 .003 -.017 |
|
O8 .0179 .2246 .1894 .048 .058 .026 -.006 .008 .011 |
|
O9 .2150 .2501 .1882 .035 .037 .050 .013 .022 .012 |
|
O10 .3765 .3711 .5591 .032 .040 .067 .011 .021 .002 |
|
WatA1 .369 0 .348 .51 8.4 |
|
WatA2 .390 0 .51 .28 15.79 |
|
WatA3 .402 0 .235 .39 15.79 |
|
WatA4 .398 0 .061 .17 6.5 |
|
WatA5 .433 0 .788 .47 15.0 |
|
WatA6 .560 0 .036 .47 13.9 |
|
WatA8 .496 .091 .583 .37 11.9 |
|
WatA9 .478 .072 .707 .27 11.3 |
|
WatB1 .3930 .411 .097 .39 13.8 |
|
WatBb .436 .430 .001 .47 15.79 |
|
WatB2 .512 .5 .564 .55 11.1 |
|
WatB3 .406 .5 .059 .14 3.7 |
|
WatC2 .212 0 -.014 .64 9.5 |
|
WatC3 .2582 0 .089 .52 3.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Heulandite |
|
Wust T, Stolz J, Armbruster T |
|
American Mineralogist 84 (1999) 1126-1134 |
|
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical |
|
and single-crystal X-ray study |
|
Sample: REE100 |
|
Tetrahedral sites were refined as Si |
|
_database_code_amcsd 0002252 |
|
17.611 17.933 7.398 90 116.29 90 C2/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .17760 .33000 .0926 .0135 .0277 .0160 .0006 .0080 -.0008 |
|
Si2 .28447 .41110 .4904 .0245 .0211 .0244 -.0011 .0134 -.0010 |
|
Si3 .29189 .19069 .2854 .0196 .0229 .0147 -.0011 .0095 .0003 |
|
Si4 .43213 .29855 .5794 .0158 .0294 .0167 .0005 .0075 .0003 |
|
Si5 0 .27754 0 .0144 .0349 .0166 0 .0060 0 |
|
Al1 0 .4225 0 .119 1.6 |
|
Al2 .489 0 .550 .109 2.2 |
|
Al3 .203 .5 .200 .074 2.2 |
|
Nab .466 .5 .767 .38 10.1 |
|
O1 .2988 .5 .5280 .050 .022 .044 0 .022 0 |
|
O2 .2652 .1218 .3846 .057 .039 .048 .001 .040 .010 |
|
O3 .1863 .3447 -.1126 .060 .049 .031 .005 .034 .001 |
|
O4 .2267 .3971 .2460 .048 .041 .026 -.012 .010 -.009 |
|
O5 .5 .3227 .5 .053 .064 .063 0 .049 0 |
|
O6 .0789 .3336 .0451 .016 .041 .054 .001 .016 .009 |
|
O7 .3760 .2298 .4535 .046 .053 .043 -.017 .001 -.016 |
|
O8 .4839 .2752 .8118 .049 .058 .025 -.008 .008 .012 |
|
O9 .2153 .2498 .1891 .029 .033 .045 .010 .020 .011 |
|
O10 .3767 .3710 .5630 .031 .040 .069 .010 .021 .002 |
|
WatA1 .373 0 .369 .56 8.1 |
|
WatA2 .444 0 .62 .15 15.79 |
|
WatA3 .400 0 .242 .43 15.79 |
|
WatA4 .395 0 .067 .15 4.4 |
|
WatA5 .440 0 .812 .49 12.7 |
|
WatA6 .563 0 .025 .41 12.5 |
|
WatA8 .496 .091 .591 .35 10.42 |
|
WatA9 .476 .076 .716 .16 4.7 |
|
WatB1 .395 .411 .105 .31 13.0 |
|
WatBb .433 .430 .006 .46 15.79 |
|
WatB2 .511 .5 .561 .55 10.1 |
|
WatB3 .409 .5 .076 .12 2.3 |
|
WatC2 .215 0 -.008 .65 8.0 |
|
WatC3 .258 0 .085 .39 3.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Heulandite |
|
Wust T, Stolz J, Armbruster T |
|
American Mineralogist 84 (1999) 1126-1134 |
|
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical |
|
and single-crystal X-ray study |
|
Sample: DEHY323 |
|
Tetrahedral sites were refined as Si |
|
_database_code_amcsd 0002253 |
|
17.583 17.695 7.408 90 116.52 90 C2/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .17822 .33236 .0912 .0147 .0357 .0186 .0009 .0078 -.0013 |
|
Si2 .28602 .41093 .4940 .0273 .0260 .0268 .0003 .0133 .0000 |
|
Si3 .29190 .19000 .2828 .0236 .0301 .0174 -.0006 .0109 .0009 |
|
Si4 .43360 .29733 .5820 .0184 .0351 .0188 .0020 .0081 .0006 |
|
Si5 0 .2813 0 .0162 .0420 .0178 0 .0057 0 |
|
Al1 0 .4210 0 .12 2.1 |
|
Al2 .489 0 .550 .13 3.7 |
|
Al3 .235 .5 .178 .033 2.37 |
|
NaB .462 .5 .724 .19 8.01 |
|
O1 .3019 .5 .5391 .064 .030 .051 0 .022 0 |
|
O2 .2645 .1217 .3843 .070 .057 .064 .007 .050 .021 |
|
O3 .3144 .1508 .1146 .057 .060 .035 .014 .032 .005 |
|
O4 .2304 .3977 .2497 .040 .052 .033 -.010 .010 -.008 |
|
O5 .5 .3217 .5 .074 .087 .074 0 .065 0 |
|
O6 .0799 .3374 .0499 .018 .042 .047 .001 .014 .001 |
|
O7 .3757 .2298 .4517 .054 .062 .054 -.011 .000 -.021 |
|
O8 .0141 .2284 .1878 .049 .066 .028 -.003 .008 .013 |
|
O9 .2153 .2497 .1797 .033 .041 .043 .011 .022 .008 |
|
O10 .3792 .3713 .5719 .035 .054 .066 .015 .015 -.001 |
|
WatA1 .373 0 .380 .12 4.9 |
|
WatA3 .391 0 .296 .12 4.1 |
|
WatA4 .418 0 .100 .12 12.2 |
|
WatA6 .076 .5 .047 .25 5.92 |
|
WatA8 .505 .089 .620 .10 5.5 |
|
WatA9 .473 .080 .710 .15 4.7 |
|
WatB2 .525 .5 .612 .32 15.79 |
|
WatB3 .410 .5 .079 .17 2.3 |
|
WatC2 .224 0 .034 .30 4.2 |
|
WatC3 .259 0 .083 .22 2.9 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Heulandite |
|
Wust T, Stolz J, Armbruster T |
|
American Mineralogist 84 (1999) 1126-1134 |
|
Partially dealuminated heulandite produced by acidic REECl3 solution: A chemical |
|
and single-crystal X-ray study |
|
Sample: DEHY378 |
|
_database_code_amcsd 0002254 |
|
17.608 17.656 7.414 90 116.42 90 C2/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .17810 .33296 .0907 .0160 .0414 .0210 .0006 .0081 -.0021 |
|
Si2 .28613 .41108 .4939 .0298 .0282 .0280 .0003 .0133 .0007 |
|
Si3 .29161 .18976 .2820 .0271 .0358 .0204 .0001 .0129 .0017 |
|
Si4 .06675 .20343 .4196 .0204 .0409 .0201 .0029 .0087 .0007 |
|
Si5 0 .2810 0 .0176 .0460 .0180 0 .0055 0 |
|
Al1 0 .421 0 .10 2.6 |
|
Al2 .490 0 .555 .08 3.5 |
|
Al3 .229 .5 .180 .026 2.37 |
|
NaB .481 .5 .660 .13 14.0 |
|
O1 .3022 .5 .5402 .071 .034 .048 0 .018 0 |
|
O2 .2628 .1220 .3823 .077 .069 .071 .007 .054 .026 |
|
O3 .3126 .1494 .1124 .057 .064 .034 .011 .029 .005 |
|
O4 .2285 .3996 .2485 .038 .061 .037 -.010 .009 -.010 |
|
O5 0 .1788 .5 .076 .097 .086 0 .068 0 |
|
O6 .0795 .3370 .0462 .019 .048 .051 0 .014 0 |
|
O7 .1238 .2721 .5499 .057 .067 .058 -.010 .003 -.024 |
|
O8 .0160 .2280 .1892 .053 .069 .033 -.004 .006 .013 |
|
O9 .2164 .2510 .1809 .038 .050 .047 .014 .026 .010 |
|
O10 .1220 .1297 .4358 .039 .062 .065 .016 .013 -.005 |
|
WatA1 .371 0 .37 .10 5.8 |
|
WatA3 .392 0 .31 .03 0.1 |
|
WatA4 .410 0 .12 .10 9.8 |
|
WatA6 .073 .5 .049 .18 5.2 |
|
WatA9 .479 .081 .696 .14 6.7 |
|
WatB2 .5 .5 .5 .16 15.79 |
|
WatB3 .411 .5 .083 .09 1.8 |
|
WatC2 .232 0 .049 .18 1.2 |
|
WatC3 .266 0 .10 .26 4.7 |
|
WatC33 .231 .5 -.01 .08 3.95 |
|
WatC4 .284 0 .23 .17 2.2 |
|
|
| 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 |
|
Sample #001 at P = 0.21 GPa, T = 300 K |
|
_database_code_amcsd 0002524 |
|
7.0572 8.7108 6.5534 90 113.786 90 P2_1/a |
|
atom x y z |
|
Ca .239 .913 .750 |
|
Ti .527 .753 .246 |
|
Si .759 .934 .774 |
|
O1 .766 .810 .270 |
|
O2 .897 .800 .928 |
|
O3 .353 .945 .125 |
|
O4 .895 .338 .436 |
|
O5 .378 .468 .646 |
|
|
| 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 #002 at P = 0.87 GPa, T = 609 K |
|
_database_code_amcsd 0002525 |
|
7.0512 8.7141 6.5521 90 113.735 90 P2_1/a |
|
atom x y z |
|
Ca .244 .924 .744 |
|
Ti .503 .747 .241 |
|
Si .738 .923 .756 |
|
O1 .871 .780 .251 |
|
O2 .926 .816 .932 |
|
O3 .378 .955 .142 |
|
O4 .930 .310 .433 |
|
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 |
|
7.0494 8.7102 6.5484 90 113.742 90 P2_1/a |
|
atom x y z |
|
Ca .255 .919 .757 |
|
Ti .499 .748 .256 |
|
Si .735 .929 .752 |
|
O1 .755 .806 .251 |
|
O2 .920 .817 .923 |
|
O3 .386 .947 .162 |
|
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 |
|
7.0442 8.7132 6.5476 90 113.705 90 P2_1/a |
|
atom x y z |
|
Ca .264 .914 .743 |
|
Ti .517 .751 .243 |
|
Si .736 .932 .757 |
|
O1 .784 .814 .235 |
|
O2 .907 .807 .933 |
|
O3 .367 .950 .139 |
|
O4 .922 .319 .452 |
|
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 |
|
Ti .525 .748 .246 |
|
Si .726 .936 .752 |
|
O1 .750 .829 .249 |
|
O2 .899 .813 .923 |
|
O3 .369 .949 .126 |
|
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 |
|
Si .728 .935 .756 |
|
O1 .736 .818 .249 |
|
O2 .902 .813 .918 |
|
O3 .367 .944 .124 |
|
O4 .920 .316 .442 |
|
O5 .373 .462 .672 |
|
|
| 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 |
|
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 |
|
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 |
|
7.0187 8.6965 6.5243 90 113.594 90 P2_1/a |
|
atom x y z |
|
Ca .266 .912 .754 |
|
Ti .525 .756 .254 |
|
Si .753 .931 .745 |
|
O1 .808 .813 .241 |
|
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 |
|
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)
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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 #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 |
|
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)
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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 |
|
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)
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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 #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)
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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 #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 |
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and high temperature |
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Sample #041 at P = 2.39 GPa, T = 481 K |
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_database_code_amcsd 0002564 |
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6.9950 8.6858 6.5068 90 113.516 90 A2/a |
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atom x y z |
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Ca .25 .168 0 |
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Ti 1/2 0 1/2 |
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Si 3/4 .190 0 |
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O1 3/4 .063 1/2 |
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O3 .908 .065 .174 |
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O5 .379 .206 .393 |
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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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Titanite |
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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 #042 at P = 2.25 GPa, T = 440 K |
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_database_code_amcsd 0002565 |
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6.9982 8.6853 6.5079 90 113.523 90 P2_1/a |
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atom x y z |
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Ca .257 .917 .762 |
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Ti .524 .753 .238 |
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Si .727 .936 .758 |
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O1 .783 .807 .275 |
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O2 .913 .819 .912 |
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O3 .394 .948 .138 |
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O4 .912 .320 .445 |
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O5 .367 .473 .648 |
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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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Titanite |
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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 #043 at P = 2.16 GPa, T = 399 K |
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_database_code_amcsd 0002566 |
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6.9990 8.6860 6.5073 90 113.521 90 P2_1/a |
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atom x y z |
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Ca .254 .9172 .759 |
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Ti .524 .757 .235 |
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Si .727 .938 .758 |
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O1 .783 .817 .277 |
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O2 .909 .815 .909 |
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O3 .385 .936 .138 |
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O4 .911 .317 .446 |
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O5 .369 .470 .650 |
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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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|
Titanite |
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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 #044 at P = 2.05 GPa, T = 354 K |
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_database_code_amcsd 0002567 |
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6.9984 8.6846 6.5063 90 113.521 90 P2_1/a |
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atom x y z |
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Ca .255 .917 .759 |
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Ti .526 .759 .236 |
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Si .724 .936 .758 |
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O1 .782 .820 .274 |
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O2 .911 .816 .910 |
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O3 .382 .934 .137 |
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O4 .912 .316 .447 |
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O5 .372 .472 .656 |
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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
|
| |
|
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 #045 at P = 1.88 GPa, T = 301 K |
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_database_code_amcsd 0002568 |
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7.0014 8.6869 6.5081 90 113.533 90 P2_1/a |
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atom x y z |
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Ca .256 .9159 .762 |
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Ti .526 .757 .237 |
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Si .723 .937 .755 |
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O1 .779 .822 .275 |
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O2 .910 .817 .909 |
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O3 .377 .931 .134 |
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O4 .912 .315 .448 |
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O5 .374 .469 .659 |
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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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Szenicsite |
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Stolz J, Armbruster T |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1998 (1998) 278-288 |
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X-ray single-crystal structure refinement of szenicsite, Cu3MoO4(OH)4, |
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and its relation to the structure of antlerite, Cu3SO4(OH)4 |
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Locality: Jardinera No. 1, Inca de Oro, Atacama, Chile |
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_database_code_amcsd 0014897 |
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12.559 8.518 6.072 90 90 90 Pnnm |
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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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Cu1 .36739 .23160 .24939 1.44 .0168 .0196 .0185 -.0012 .0006 .0003 |
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Cu2 .5 .5 .5 1.47 .0173 .0217 .0167 -.0027 0 0 |
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Cu3 .5 .5 0 1.52 .0177 .0230 .0170 -.0030 0 0 |
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Mo .13090 .37588 0 1.333 .0145 .0178 .0183 .0008 0 0 |
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O4 .2314 .2332 0 1.92 .018 .027 .027 .002 0 0 |
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O5 .1423 .4915 .2377 2.02 .031 .022 .024 .003 -.001 .000 |
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O6 .0077 .2775 0 2.05 .022 .027 .029 -.001 0 0 |
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O1 .4626 .2267 0 1.55 .018 .022 .019 .000 0 0 |
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H1 .506 .126 0 5.1 |
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O2 .2751 .2423 .5 1.65 .016 .027 .020 .004 0 0 |
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H2 .256 .347 .5 4.7 |
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O3 .3992 .4711 .2505 1.57 .017 .022 .020 .000 -.001 .000 |
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H3 .336 .533 .26 4.9 |
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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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