American Mineralogist Crystal Structure Database

22 matching records for this search.

Ca(Ti,Zr)OGeO4
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_687.pdf
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
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Ca(Ti,Zr)OGeO4
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_687.pdf
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
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Ca(Ti,Zr)OGeO4
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_687.pdf
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
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Ca(Ti,Zr)OGeO4
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_687.pdf
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
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Ca(Ti,Zr)OGeO4
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_687.pdf
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
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Ca(Ti,Zr)OGeO4
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_687.pdf
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
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CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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View JMOL 3-D Structure (permalink)
 
CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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CaTiOSiO4 - CaTiOGeO4 join
 
Ellemann-Olesen R, Malcherek T
Download am/vol90/AM90_1325.pdf
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
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View JMOL 3-D Structure (permalink)
 
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
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View JMOL 3-D Structure (permalink)
 
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
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View JMOL 3-D Structure (permalink)
 
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
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View JMOL 3-D Structure (permalink)
 
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
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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
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View JMOL 3-D Structure (permalink)
 
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
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Ca.7Sr.3TiOGeO4
 
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: Sr30
_database_code_amcsd 0008996
7.1677 8.9408 6.6869 90 113.724 90 P2_1/a
atom     x     y     z  occ Uiso
Sr   .2444 .4202 .2550 .286 .020
Ca   .2444 .4202 .2550 .713 .020
Ti   .5114 .2553 .7421      .013
Ge   .7446 .4343 .2483      .023
O1   .7420 .3169 .7538      .010
O2A  .9073 .3039 .4324      .010
O2B  .0738 .1913 .0652      .010
O3A  .3923 .4669 .6362      .010
O3B  .6120 .0519 .8492      .010
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Ca.9Sr.1TiOGeO4
 
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: Sr10
_database_code_amcsd 0008997
7.1580 8.9075 6.6630 90 113.766 90 P2_1/a
atom     x     y     z  occ Uiso
Sr   .2391 .4206 .2506 .096 .012
Ca   .2391 .4206 .2506 .903 .012
Ti   .5148 .2580 .7497      .014
Ge   .7499 .4340 .2462      .019
O1   .7440 .3105 .7355      .015
O2A  .9086 .3041 .4351      .015
O2B  .0685 .1893 .0558      .015
O3A  .3842 .4631 .6420      .015
O3B  .6015 .0458 .8536      .015
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 22
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