|
Ca(Ti,Zr)OGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
 |
American Mineralogist 90 (2005) 687-694 |
|
Temperature and composition dependence of structural phase transitions in |
|
Ca(TixZr1-x)OGeO4. |
|
Sample: Ti95, titanite structure |
|
_database_code_amcsd 0003761 |
|
7.15000 8.89941 6.65482 90 113.730 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2413 .4219 .2503 .015 |
|
Ti .5027 .2394 .7477 .954 .012 |
|
Zr .5027 .2394 .7477 .046 .012 |
|
Ge .7488 .4331 .2525 .021 |
|
O1 .7394 .3147 .7684 .009 |
|
O2A .9225 .3123 .4287 .009 |
|
O2B .0813 .1956 .0457 .009 |
|
O3A .4005 .4694 .6430 .009 |
|
O3B .6057 .0619 .8656 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca(Ti,Zr)OGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 687-694 |
|
Temperature and composition dependence of structural phase transitions in |
|
Ca(TixZr1-x)OGeO4. |
|
Sample: Ti90, titanite structure |
|
_database_code_amcsd 0003762 |
|
7.15461 8.90612 6.65901 90 113.701 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2502 .4223 .2530 .013 |
|
Ti .5048 .2422 .7517 .908 .019 |
|
Zr .5048 .2422 .7517 .091 .019 |
|
Ge .7459 .4332 .2516 .025 |
|
O1 .7400 .3157 .7569 .003 |
|
O2A .9261 .3248 .4445 .003 |
|
O2B .0996 .2053 .0659 .003 |
|
O3A .4146 .4605 .6749 .003 |
|
O3B .6154 .0559 .8767 .003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca(Ti,Zr)OGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 687-694 |
|
Temperature and composition dependence of structural phase transitions in |
|
Ca(TixZr1-x)OGeO4. |
|
Sample: Ti80, hi-T titanite structure |
|
_database_code_amcsd 0003763 |
|
7.17490 8.93321 6.67312 90 113.600 90 A2/a |
|
atom x y z occ Uiso |
|
Ca .25 .6716 .5 .018 |
|
Ti .5 .5 0 .807 .015 |
|
Zr .5 .5 0 .192 .015 |
|
Ge .75 .6820 .5 .014 |
|
O1 .75 .5653 0 .005 |
|
O2 .9162 .5559 .6887 .005 |
|
O3 .3977 .7105 .8934 .005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca(Ti,Zr)OGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 687-694 |
|
Temperature and composition dependence of structural phase transitions in |
|
Ca(TixZr1-x)OGeO4. |
|
Sample: Ti50, hi-T titanite structure |
|
_database_code_amcsd 0003764 |
|
7.25821 9.01791 6.72200 90 113.351 90 A2/a |
|
atom x y z occ Uiso |
|
Ca .25 .6712 .5 .014 |
|
Ti .5 .5 0 .507 .010 |
|
Zr .5 .5 0 .492 .010 |
|
Ge .75 .6816 .5 .013 |
|
O1 .75 .5695 0 .009 |
|
O2 .9194 .5539 .6795 .009 |
|
O3 .3992 .7204 .8966 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca(Ti,Zr)OGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 687-694 |
|
Temperature and composition dependence of structural phase transitions in |
|
Ca(TixZr1-x)OGeO4. |
|
Sample: Ti20, triclinically distorted titanite structure |
|
_database_code_amcsd 0003765 |
|
7.35292 9.10000 6.75633 89.085 113.024 91.001 A-1 |
|
atom x y z occ Uiso |
|
Ca .2329 .6674 .5044 .020 |
|
Ti1 .5 .5 0 .222 .009 |
|
Zr1 .5 .5 0 .778 .009 |
|
Ti2 0 .5 0 .222 .011 |
|
Zr2 0 .5 0 .778 .011 |
|
Ge .7495 .6810 .4972 .018 |
|
O1 .7452 .5822 .9973 .008 |
|
O2A .9216 .5617 .6757 .008 |
|
O2B .5958 .5554 .3329 .008 |
|
O3A .3879 .7142 .8923 .008 |
|
O3B .1232 .7040 .1283 .008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca(Ti,Zr)OGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 687-694 |
|
Temperature and composition dependence of structural phase transitions in |
|
Ca(TixZr1-x)OGeO4. |
|
Sample: Ti10, triclinically distorted titanite structure |
|
_database_code_amcsd 0003766 |
|
7.38422 9.12413 6.76031 88.765 112.877 91.297 A-1 |
|
atom x y z occ Uiso |
|
Ca .2289 .6666 .5071 .025 |
|
Ti1 .5 .5 0 .114 .012 |
|
Zr1 .5 .5 0 .885 .012 |
|
Ti2 0 .5 0 .114 .013 |
|
Zr2 0 .5 0 .885 .013 |
|
Ge .7481 .6811 .4959 .016 |
|
O1 .7492 .5831 .9941 .008 |
|
O2A .9176 .5667 .6739 .008 |
|
O2B .6083 .5515 .3273 .008 |
|
O3A .3824 .7061 .8947 .008 |
|
O3B .1111 .6982 .1128 .008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: Single crystal CaTiOGeO4 |
|
_database_code_amcsd 0003881 |
|
7.158 8.885 6.649 90 113.834 90 P2_1/a |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .2428 .4215 .2503 .0158 .0071 .0066 .0005 .0014 .00001 |
|
Ti .5161 .2545 .7492 .0047 .0056 .0041 .0002 .0021 -.0002 |
|
Ge .7478 .4334 .2487 .0049 .0055 .0039 -.00004 .0022 -.00006 |
|
O1 .7498 .3179 .7507 .0051 .0074 .0096 -.0005 .0035 -.0001 |
|
O2A .9190 .3097 .4385 .0103 .0095 .0057 .0029 .0018 .0018 |
|
O2B .0772 .1902 .0578 .0094 .0100 .0056 .0028 .0024 .0021 |
|
O3A .3926 .4576 .6422 .0085 .0072 .0082 .0023 .0052 .0007 |
|
O3B .6095 .0441 .8567 .0084 .0072 .0078 .0021 .0050 .0006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: #95, CaTiO(Ge.90Si.10)O4 |
|
_database_code_amcsd 0003882 |
|
7.14287 8.87820 6.64268 90 113.833 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2368 .4201 .2419 .013 |
|
Ti .5035 .2378 .7480 .014 |
|
Ge .7450 .4324 .2560 .901 .015 |
|
Si .7450 .4324 .2560 .098 .015 |
|
O1 .7342 .3203 .7473 .007 |
|
O2A .9300 .3003 .4558 .007 |
|
O2B .0955 .1923 .0838 .007 |
|
O3A .4058 .4539 .6402 .007 |
|
O3B .6179 .0357 .8670 .007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: #90, CaTiO(Ge.87Si.13)O4 |
|
_database_code_amcsd 0003883 |
|
7.13460 8.87346 6.63886 90 113.738 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2306 .4188 .2396 .003 |
|
Ti .5043 .2338 .7454 .013 |
|
Ge .7366 .4335 .2528 .871 .008 |
|
Si .7366 .4335 .2528 .128 .008 |
|
O1 .7392 .3209 .7464 .007 |
|
O2A .9359 .3143 .4667 .007 |
|
O2B .0944 .2109 .0904 .007 |
|
O3A .4158 .4505 .6574 .007 |
|
O3B .6401 .0319 .8857 .007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: #70, CaTiO(Ge.68Si.32)O4 |
|
_database_code_amcsd 0003884 |
|
7.11815 8.83215 6.61777 90 113.767 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2479 .4193 .2424 .012 |
|
Ti .5078 .2433 .7420 .021 |
|
Ge .7491 .4331 .2557 .678 .018 |
|
Si .7491 .4331 .2557 .321 .018 |
|
O1 .7399 .3257 .7611 .010 |
|
O2A .9252 .3083 .4453 .010 |
|
O2B .0927 .1942 .0741 .010 |
|
O3A .3920 .4616 .6538 .010 |
|
O3B .6140 .0378 .8689 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: #50, CaTiO(Ge.49Si.51)O4 |
|
_database_code_amcsd 0003885 |
|
7.09534 8.79173 6.59620 90 113.757 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2465 .4199 .2569 .019 |
|
Ti .5047 .2507 .7460 .025 |
|
Ge .7529 .4314 .2469 .490 .019 |
|
Si .7529 .4314 .2469 .510 .019 |
|
O1 .7453 .3215 .7765 .005 |
|
O2A .9289 .3216 .4596 .005 |
|
O2B .1021 .2022 .0860 .005 |
|
O3A .4000 .4739 .6590 .005 |
|
O3B .6197 .0485 .8756 .005 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: #30, CaTiO(Ge.34Si.66)O4 |
|
_database_code_amcsd 0003886 |
|
7.09137 8.78567 6.59344 90 113.766 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2474 .4203 .2524 .026 |
|
Ti .5023 .2488 .7527 .026 |
|
Ge .7558 .4308 .2589 .336 .006 |
|
Si .7558 .4308 .2589 .663 .006 |
|
O1 .7504 .3200 .7777 .009 |
|
O2A .9108 .2943 .4363 .009 |
|
O2B .0901 .1687 .0635 .009 |
|
O3A .3869 .4543 .6343 .009 |
|
O3B .6252 .0270 .8388 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: #20, CaTiO(Ge.20Si.80)O4 |
|
_database_code_amcsd 0003887 |
|
7.07182 8.74371 6.57304 90 113.782 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2315 .4175 .2476 .024 |
|
Ti .5062 .2530 .7404 .020 |
|
Ge .7460 .4316 .2577 .200 .010 |
|
Si .7460 .4316 .2577 .799 .010 |
|
O1 .7490 .3174 .7673 .009 |
|
O2A .9007 .3160 .4501 .009 |
|
O2B .0840 .1929 .0714 .009 |
|
O3A .3824 .4736 .6462 .009 |
|
O3B .6381 .0462 .8449 .009 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CaTiOSiO4 - CaTiOGeO4 join |
| |
Ellemann-Olesen R, Malcherek T |
|
American Mineralogist 90 (2005) 1325-1334 |
|
A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4 |
|
Note: Titanite structure |
|
Sample: #10, CaTiO(Ge.10Si.90)O4 |
|
_database_code_amcsd 0003888 |
|
7.06582 8.73056 6.56626 90 113.782 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .2311 .4186 .2519 .026 |
|
Ti .5061 .2510 .7354 .028 |
|
Ge .7350 .4318 .2468 .096 .016 |
|
Si .7350 .4318 .2468 .903 .016 |
|
O1 .7503 .3214 .7826 .005 |
|
O2A .8786 .3219 .4454 .005 |
|
O2B .0714 .2034 .0670 .005 |
|
O3A .3680 .4772 .6593 .005 |
|
O3B .5993 .0461 .8530 .005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
SrTiOGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
|
The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
|
Note: titanite-type structure |
|
Sample: Sr100 |
|
_database_code_amcsd 0008990 |
|
7.2252 9.0754 6.7851 90 113.510 90 P2_1/a |
|
atom x y z Uiso |
|
Sr .2439 .4193 .2525 .024 |
|
Ti .5143 .2527 .7438 .019 |
|
Ge .7479 .4377 .2471 .025 |
|
O1 .7478 .3067 .7327 .014 |
|
O2A .9031 .3097 .4425 .014 |
|
O2B .0789 .1791 .0545 .014 |
|
O3A .3936 .4661 .6510 .014 |
|
O3B .6069 .0605 .8444 .014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca.1Sr.9TiOGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
|
The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
|
Note: titanite-type structure |
|
Sample: Sr90 |
|
_database_code_amcsd 0008991 |
|
7.2125 9.0557 6.7692 90 113.520 90 P2_1/a |
|
atom x y z occ Uiso |
|
Sr .2444 .4195 .2533 .923 .025 |
|
Ca .2444 .4195 .2533 .076 .025 |
|
Ti .5122 .2595 .7483 .015 |
|
Ge .7457 .4365 .2468 .013 |
|
O1 .7406 .3119 .7457 .010 |
|
O2A .9008 .3165 .4416 .010 |
|
O2B .0801 .1912 .0617 .010 |
|
O3A .4061 .4503 .6385 .010 |
|
O3B .6184 .0418 .8444 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca.3Sr.7TiOGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
|
The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
|
Note: titanite-type structure |
|
Sample: Sr70 |
|
_database_code_amcsd 0008992 |
|
7.1916 9.0134 6.7387 90 113.593 90 P2_1/a |
|
atom x y z occ Uiso |
|
Sr .2442 .4194 .2539 .699 .024 |
|
Ca .2442 .4194 .2539 .300 .024 |
|
Ti .5170 .2594 .7541 .016 |
|
Ge .7484 .4358 .2556 .012 |
|
O1 .7565 .3075 .7682 .011 |
|
O2A .9041 .3217 .4482 .011 |
|
O2B .0771 .1986 .0693 .011 |
|
O3A .3867 .4594 .6410 .011 |
|
O3B .6049 .0447 .8477 .011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca.4Sr.6TiOGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
|
The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
|
Note: titanite-type structure |
|
Sample: Sr60 |
|
_database_code_amcsd 0008993 |
|
7.1929 8.9996 6.7295 90 113.647 90 P2_1/a |
|
atom x y z occ Uiso |
|
Sr .2452 .4207 .2499 .610 .027 |
|
Ca .2452 .4207 .2499 .389 .027 |
|
Ti .5116 .2511 .7446 .013 |
|
Ge .7499 .4341 .2472 .015 |
|
O1 .7520 .3095 .7540 .007 |
|
O2A .9108 .3046 .4187 .007 |
|
O2B .0727 .1848 .0457 .007 |
|
O3A .3950 .4602 .6492 .007 |
|
O3B .6000 .0460 .8472 .007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca.5Sr.5TiOGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
|
The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
|
Note: titanite-type structure |
|
Sample: Sr50 |
|
_database_code_amcsd 0008994 |
|
7.1779 8.9752 6.7105 90 113.658 90 P2_1/a |
|
atom x y z occ Uiso |
|
Sr .2414 .4195 .2531 .492 .026 |
|
Ca .2414 .4195 .2531 .507 .026 |
|
Ti .5157 .2547 .7425 .016 |
|
Ge .7431 .4330 .2489 .012 |
|
O1 .7506 .3192 .7410 .006 |
|
O2A .9043 .3067 .4492 .006 |
|
O2B .0670 .1856 .0846 .006 |
|
O3A .3935 .4683 .6496 .006 |
|
O3B .6125 .0554 .8544 .006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ca.6Sr.4TiOGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
|
The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
|
Note: titanite-type structure |
|
Sample: Sr40 |
|
_database_code_amcsd 0008995 |
|
7.1757 8.9564 6.6988 90 113.708 90 P2_1/a |
|
atom x y z occ Uiso |
|
Sr .2373 .4197 .2515 .406 .025 |
|
Ca .2373 .4197 .2515 .593 .025 |
|
Ti .5120 .2486 .7397 .019 |
|
Ge .7455 .4343 .2488 .019 |
|
O1 .7433 .3152 .7511 .006 |
|
O2A .8958 .3089 .4385 .006 |
|
O2B .0676 .1973 .0777 .006 |
|
O3A .4003 .4602 .6450 .006 |
|
O3B .6091 .0399 .8513 .006 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca.7Sr.3TiOGeO4 |
| |
Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
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The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
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Note: titanite-type structure |
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Sample: Sr30 |
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_database_code_amcsd 0008996 |
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7.1677 8.9408 6.6869 90 113.724 90 P2_1/a |
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atom x y z occ Uiso |
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Sr .2444 .4202 .2550 .286 .020 |
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Ca .2444 .4202 .2550 .713 .020 |
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Ti .5114 .2553 .7421 .013 |
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Ge .7446 .4343 .2483 .023 |
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O1 .7420 .3169 .7538 .010 |
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O2A .9073 .3039 .4324 .010 |
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O2B .0738 .1913 .0652 .010 |
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O3A .3923 .4669 .6362 .010 |
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O3B .6120 .0519 .8492 .010 |
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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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Ca.9Sr.1TiOGeO4 |
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Ellemann-Olesen R, Malcherek T |
| |
Physics and Chemistry of Minerals 32 (2005) 531-545 |
|
The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4 |
|
Note: titanite-type structure |
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Sample: Sr10 |
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_database_code_amcsd 0008997 |
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7.1580 8.9075 6.6630 90 113.766 90 P2_1/a |
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atom x y z occ Uiso |
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Sr .2391 .4206 .2506 .096 .012 |
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Ca .2391 .4206 .2506 .903 .012 |
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Ti .5148 .2580 .7497 .014 |
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Ge .7499 .4340 .2462 .019 |
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O1 .7440 .3105 .7355 .015 |
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O2A .9086 .3041 .4351 .015 |
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O2B .0685 .1893 .0558 .015 |
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O3A .3842 .4631 .6420 .015 |
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O3B .6015 .0458 .8536 .015 |
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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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