|
Vaterite |
 |
Wang J, Becker U |
 |
American Mineralogist 94 (2009) 380-386 |
|
Structure and carbonate orientation of vaterite (CaCO3) |
|
Locality: theoretical |
|
Note: Coordinates corrected by Wang, Sept, 2009 |
|
_database_code_amcsd 0004854 |
|
7.290 7.290 25.302 90 90 120 P6_522 |
|
atom x y z |
|
Ca1 .99061 .00939 .08333 |
|
Ca2 .69615 .30385 .08333 |
|
Ca3 .33860 .66140 .08333 |
|
C1 .05054 .37261 .99480 |
|
C2 0 .30905 .66667 |
|
O1 0 .13101 .66667 |
|
O2 .98950 .39074 .62171 |
|
O3 .96481 .28935 .94960 |
|
O4 .22645 .55089 .99617 |
|
O5 .96346 .28119 .03914 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Kamhi S R |
 |
Acta Crystallographica 16 (1963) 770-772 |
|
On the structure of vaterite, CaCO3 |
|
Locality: Synthetic, preferred structure model |
|
_database_code_amcsd 0009279 |
|
4.13 4.13 8.49 90 90 120 P6_3/mmc |
|
atom x y z occ Biso |
|
Ca 0 0 0 6.8 |
|
C .29 .58 .25 1/3 6.8 |
|
O1 .12 .24 .25 1/3 6.8 |
|
O2 .38 .76 .12 1/3 6.8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Meyer H J |
| |
Angewandte Chemie 71 (1959) 678-679 |
|
Uber Vaterit und seine Struktur |
|
_database_code_amcsd 0019139 |
|
4.13 7.15 8.48 90 90 90 Pbnm |
|
atom x y z |
|
Ca 0 0 0 |
|
C .157 .667 .25 |
|
O1 .471 .667 .25 |
|
O2 0 .667 .118 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Mugnaioli E, Andrusenko I, Schuler T, Loges N, Dinnebier R E, Panthofer M, |
|
Tremel W, Kolb U |
| |
Angewandte Chemie 124 (2012) 1-6 |
|
Ab-initio-Strukturbestimmung von Vaterit mit automatischer Beugungstomographie |
|
Locality: synthetic |
|
_database_code_amcsd 0019138 |
|
12.170 7.120 9.470 90 118.37 90 C2/c |
|
atom x y z Uiso |
|
Ca1 .25 .25 0 .051 |
|
Ca2 .0793 .2631 .5033 .036 |
|
C1 .1837 .392 .262 .048 |
|
C2 0 .947 .25 .046 |
|
O1 .092 .434 .132 .094 |
|
O2 .200 .443 .399 .101 |
|
O3 .057 .859 .3831 .101 |
|
O4 .274 .292 .265 .069 |
|
O5 0 .129 .25 .071 |
|
|
| Download AMC data (View Text File)
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| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
CrystEngComm 14 (2012) 44-47 |
|
A new structural model for disorder in vaterite from first-principles calculations |
|
Locality: theoretical |
|
_database_code_amcsd 0019869 |
|
7.1120 7.1120 25.4089 90 90 120 P6_5 |
|
atom x y z |
|
Ca1 .95661 .97935 .08650 |
|
Ca2 .67921 .31096 .08050 |
|
Ca3 .30019 .62994 .08153 |
|
C1 .04111 .35589 .99496 |
|
C2 .65885 .61228 .00485 |
|
C3 .01935 .31215 .66700 |
|
O4 .03599 .14063 .67262 |
|
O5 .00532 .36944 .61897 |
|
O6 .58087 .59863 .37438 |
|
O7 .95631 .25748 .95143 |
|
O8 .64138 .66134 .05336 |
|
O9 .21600 .54229 .99401 |
|
O10 .67527 .44184 .99694 |
|
O11 .95776 .27600 .04054 |
|
O12 .66170 .72781 .96587 |
|
|
| Download AMC data (View Text File)
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| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
CrystEngComm 14 (2012) 44-47 |
|
A new structural model for disorder in vaterite from first-principles calculations |
|
Locality: theoretical |
|
_database_code_amcsd 0019870 |
|
7.1239 7.1239 25.3203 90 90 120 P3_221 |
|
atom x y z |
|
Ca1 .98731 .00884 .25020 |
|
Ca2 .66938 .29692 .25375 |
|
Ca3 .30357 .63281 .24648 |
|
C1 .03394 .36633 .16169 |
|
C2 .94957 .62773 .66089 |
|
C3 0 .30149 5/6 |
|
C4 0 .69852 1/3 |
|
O5 0 .11971 5/6 |
|
O6 0 .87944 1/3 |
|
O7 .98084 .37860 .78859 |
|
O8 .99342 .60886 .28838 |
|
O9 .92793 .26758 .12000 |
|
O10 .99651 .67669 .61111 |
|
O11 .21701 .54412 .15803 |
|
O12 .77434 .44983 .67169 |
|
O13 .96475 .29501 .20912 |
|
O14 .07260 .75107 .69768 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
CrystEngComm 14 (2012) 44-47 |
|
A new structural model for disorder in vaterite from first-principles calculations |
|
Locality: theoretical |
|
_database_code_amcsd 0019871 |
|
8.4905 6.3905 4.5026 90 90 90 Ama2 |
|
atom x y z |
|
Ca .5 0 .50868 |
|
C .25 .14432 .94400 |
|
O1 .38423 .16589 .07718 |
|
O2 .25 .10559 .66336 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
CrystEngComm 14 (2012) 44-47 |
|
A new structural model for disorder in vaterite from first-principles calculations |
|
Locality: theoretical |
|
_database_code_amcsd 0019872 |
|
4.3668 6.5831 8.4282 90 90 90 P2_12_12_1 |
|
atom x y z |
|
Ca .28955 .98906 .51457 |
|
C .22679 .63243 .24756 |
|
O1 .98002 .53149 .22359 |
|
O2 .31307 .66026 .39468 |
|
O3 .11592 .29549 .63138 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
Crystal Growth & Design 13 (2013) 2247-2251 |
|
The multiple structures of vaterite |
|
Locality: theoretical |
|
_database_code_amcsd 0019865 |
|
12.353 7.102 25.733 90.46 99.78 90.24 C1 |
|
atom x y z |
|
Ca1 .4086 .7849 .4957 |
|
Ca2 .0761 .7231 .5019 |
|
Ca3 .1273 .7468 .6672 |
|
Ca4 .8743 .2739 .3311 |
|
Ca5 .8260 .7333 .6706 |
|
Ca6 .1829 .2561 .3337 |
|
Ca7 .8838 .7585 .8372 |
|
Ca8 .1272 .2382 .1656 |
|
Ca9 .9706 .2170 .6633 |
|
Ca10 .0231 .7858 .3353 |
|
Ca11 .1910 .7886 .8314 |
|
Ca12 .8136 .2349 .1644 |
|
Ca13 .0383 .2382 .8305 |
|
Ca14 .9553 .7648 .1698 |
|
Ca15 .1021 .2533 .9982 |
|
Ca16 .9057 .7227 .0042 |
|
Ca17 .7347 .7663 .5028 |
|
Ca18 .7528 .2166 .9972 |
|
C1 .1901 .0997 .7441 |
|
C2 .8093 .9083 .2550 |
|
C3 .0074 .5422 .7558 |
|
C4 .9964 .4597 .2452 |
|
C5 .7601 .3973 .5833 |
|
C6 .2326 .6118 .4163 |
|
C7 .8177 .1035 .7500 |
|
C8 .1829 .9003 .2501 |
|
C9 .9382 .9487 .5784 |
|
C10 .0536 .0511 .4212 |
|
C11 .7276 .9464 .9110 |
|
C12 .2776 .0400 .0888 |
|
C13 .0465 .8957 .9218 |
|
C14 .9647 .0973 .0788 |
|
C15 .6286 .8964 .5890 |
|
C16 .3638 .1132 .4113 |
|
C17 .0938 .5947 .0835 |
|
C18 .9113 .3935 .9164 |
|
O1 .7780 .4523 .5376 |
|
O2 .2219 .5739 .4649 |
|
O3 .0599 .9395 .8742 |
|
O4 .9403 .0566 .1244 |
|
O5 .8405 .0497 .7048 |
|
O6 .1610 .9353 .2969 |
|
O7 .7226 .8156 .5918 |
|
O8 .2747 .1929 .4196 |
|
O9 .0296 .5910 .8055 |
|
O10 .9847 .4055 .1960 |
|
O11 .9306 .1291 .5745 |
|
O12 .0627 .8707 .4230 |
|
O13 .5750 .9306 .5422 |
|
O14 .4346 .0546 .4499 |
|
O15 .9604 .8808 .6259 |
|
O16 .0376 .1282 .3750 |
|
O17 .5911 .9399 .6312 |
|
O18 .3789 .0939 .3626 |
|
O19 .8517 .4463 .8727 |
|
O20 .1634 .5437 .1237 |
|
O21 .9242 .8439 .5369 |
|
O22 .0605 .1461 .4644 |
|
O23 .7202 .8459 .8688 |
|
O24 .2838 .0935 .1378 |
|
O25 .1484 .0761 .6944 |
|
O26 .8547 .9539 .3028 |
|
O27 .8762 .0579 .7945 |
|
O28 .1154 .9382 .2075 |
|
O29 .7429 .8739 .9579 |
|
O30 .2657 .1586 .0510 |
|
O31 .7868 .6731 .7553 |
|
O32 .2213 .3072 .2490 |
|
O33 .8256 .4349 .6269 |
|
O34 .1634 .5557 .3761 |
|
O35 .1146 .9462 .9630 |
|
O36 .9075 .0393 .0350 |
|
O37 .6720 .2997 .5850 |
|
O38 .3174 .7110 .4102 |
|
O39 .0038 .3117 .9146 |
|
O40 .0033 .6755 .0896 |
|
O41 .9953 .3657 .7449 |
|
O42 .9895 .6374 .2544 |
|
O43 .9606 .7969 .9260 |
|
O44 .0500 .2009 .0779 |
|
O45 .9979 .6656 .7193 |
|
O46 .0132 .3423 .2832 |
|
O47 .7325 .2079 .7501 |
|
O48 .2761 .8245 .2467 |
|
O49 .8828 .4193 .9622 |
|
O50 .1097 .5684 .0349 |
|
O51 .1372 .0514 .7807 |
|
O52 .8498 .9601 .2145 |
|
O53 .7203 .1274 .9084 |
|
O54 .2853 .8624 .0793 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
Crystal Growth & Design 13 (2013) 2247-2251 |
|
The multiple structures of vaterite |
|
Locality: theoretical |
|
_database_code_amcsd 0019866 |
|
12.358 7.106 25.741 90.43 99.88 90.29 C1 |
|
atom x y z |
|
Ca1 .9115 .2804 .4961 |
|
Ca2 .0800 .7183 .5027 |
|
Ca3 .1295 .7347 .6686 |
|
Ca4 .8789 .2647 .3324 |
|
Ca5 .8258 .7329 .6695 |
|
Ca6 .1845 .2561 .3324 |
|
Ca7 .8787 .7597 .8355 |
|
Ca8 .1205 .2391 .1634 |
|
Ca9 .9730 .2108 .6631 |
|
Ca10 .0258 .7812 .3356 |
|
Ca11 .1885 .7693 .8348 |
|
Ca12 .8120 .2191 .1684 |
|
Ca13 .0444 .2355 .8299 |
|
Ca14 .9602 .7642 .1695 |
|
Ca15 .0980 .2747 .9962 |
|
Ca16 .9019 .7419 .0026 |
|
Ca17 .7394 .7588 .5018 |
|
Ca18 .2501 .7741 .0018 |
|
C1 .1919 .0916 .7449 |
|
C2 .8110 .9038 .2559 |
|
C3 .0065 .5384 .7554 |
|
C4 .9965 .4580 .2448 |
|
C5 .7622 .3919 .5834 |
|
C6 .2343 .6069 .4164 |
|
C7 .8187 .0990 .7495 |
|
C8 .1836 .8983 .2499 |
|
C9 .9409 .9425 .5783 |
|
C10 .0564 .0466 .4213 |
|
C11 .7256 .9573 .9108 |
|
C12 .2758 .0486 .0887 |
|
C13 .0394 .9012 .9212 |
|
C14 .9570 .1027 .0782 |
|
C15 .6312 .8896 .5887 |
|
C16 .3665 .1077 .4108 |
|
C17 .0919 .6040 .0837 |
|
C18 .9089 .4022 .9165 |
|
O1 .7771 .4431 .5367 |
|
O2 .2230 .5668 .4647 |
|
O3 .0601 .9418 .8748 |
|
O4 .9418 .0606 .1256 |
|
O5 .8361 .0551 .7024 |
|
O6 .1561 .9426 .2946 |
|
O7 .7253 .8108 .5898 |
|
O8 .2775 .1904 .4179 |
|
O9 .0216 .5872 .8052 |
|
O10 .9780 .4052 .1954 |
|
O11 .9327 .1228 .5745 |
|
O12 .0640 .8662 .4234 |
|
O13 .5749 .9274 .5428 |
|
O14 .4357 .0510 .4505 |
|
O15 .9627 .8740 .6257 |
|
O16 .0413 .1223 .3749 |
|
O17 .5968 .9274 .6321 |
|
O18 .3832 .0835 .3626 |
|
O29 .8406 .4541 .8757 |
|
O20 .1546 .5502 .1263 |
|
O21 .9275 .8384 .5367 |
|
O22 .0636 .1433 .4641 |
|
O23 .7199 .8973 .8625 |
|
O24 .2822 .1417 .1322 |
|
O25 .1469 .0591 .6961 |
|
O26 .8526 .9405 .3050 |
|
O27 .8854 .0551 .7917 |
|
O28 .1236 .9365 .2050 |
|
O29 .7385 .8448 .9501 |
|
O30 .2602 .1283 .0430 |
|
O31 .7853 .6777 .7533 |
|
O32 .2192 .3138 .2464 |
|
O33 .8297 .4346 .6259 |
|
O34 .1651 .5537 .3758 |
|
O35 .0992 .9606 .9641 |
|
O36 .8903 .0505 .0366 |
|
O37 .6754 .2930 .5866 |
|
O38 .3196 .7058 .4108 |
|
O39 .9993 .3205 .9109 |
|
O40 .9997 .6845 .0869 |
|
O41 .0036 .3613 .7445 |
|
O42 .9975 .6359 .2545 |
|
O43 .9552 .7962 .9234 |
|
O44 .0432 .2011 .0744 |
|
O45 .9956 .6617 .7189 |
|
O46 .0125 .3387 .2824 |
|
O47 .7303 .1902 .7531 |
|
O48 .2752 .8116 .2500 |
|
O49 .8916 .4287 .9647 |
|
O50 .1169 .5805 .0369 |
|
O51 .1461 .0414 .7837 |
|
O52 .8600 .9548 .2182 |
|
O53 .7166 .1359 .9185 |
|
O54 .2848 .8679 .0895 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
Crystal Growth & Design 13 (2013) 2247-2251 |
|
The multiple structures of vaterite |
|
Locality: theoretical |
|
_database_code_amcsd 0019867 |
|
12.245 7.197 9.305 90 115.16 90 C2 |
|
atom x y z |
|
Ca1 .2374 .2662 .7589 |
|
Ca2 .0838 .2646 .2550 |
|
Ca3 .4362 .2191 .2551 |
|
C1 .1878 .4017 .0152 |
|
C2 .3080 .1029 .4812 |
|
C3 0 .9508 0 |
|
C4 0 .0408 .5 |
|
O1 .1033 .4281 .8729 |
|
O2 .4030 .0335 .5915 |
|
O3 .1808 .4642 .1401 |
|
O4 .2852 .0826 .3316 |
|
O5 .5498 .3642 .1347 |
|
O6 .9584 .1266 .3651 |
|
O7 .2809 .3089 .0255 |
|
O8 .2315 .1956 .5135 |
|
O9 0 .1303 0 |
|
O10 0 .8614 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Demichelis R, Raiteri P, Gale J D, Dovesi R |
| |
Crystal Growth & Design 13 (2013) 2247-2251 |
|
The multiple structures of vaterite |
|
Locality: theoretical |
|
_database_code_amcsd 0019868 |
|
12.281 7.142 9.371 90 115.48 90 Cc |
|
atom x y z |
|
Ca1 .2400 .2560 .0042 |
|
Ca2 .0790 .2501 .4981 |
|
Ca3 .9294 .2948 .0031 |
|
C1 .1932 .3934 .2653 |
|
C2 .8096 .3956 .2337 |
|
C3 .4982 .4493 .2498 |
|
O1 .1126 .4487 .1289 |
|
O2 .9095 .4360 .3518 |
|
O3 .1923 .4435 .3965 |
|
O4 .7909 .4322 .0885 |
|
O5 .5408 .3799 .3925 |
|
O6 .4519 .3465 .1249 |
|
O7 .2765 .2834 .2662 |
|
O8 .7239 .3157 .2551 |
|
O9 .0040 .1287 .2377 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Le Bail A, Ouhenia S, Chateigner D |
| |
Powder Diffraction 26 (2011) 16-21 |
|
Microtwinning hypothesis for a more ordered vaterite model |
|
Locality: synthetic |
|
_database_code_amcsd 0019019 |
|
8.4721 7.1575 4.1265 90 90 90 Ama2 |
|
atom x y z Biso |
|
Ca .5 .5 0 1.86 |
|
C .25 .640 .452 3.12 |
|
O1 .3795 .6711 .5636 3.12 |
|
O2 .25 .5432 .1912 3.12 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Le Bail A, Ouhenia S, Chateigner D |
| |
Powder Diffraction 26 (2011) 16-21 |
|
Microtwinning hypothesis for a more ordered vaterite model |
|
Note: Meyer (1959) model, not preferred |
|
Locality: synthetic |
|
_database_code_amcsd 0019140 |
|
4.1291 7.1581 8.4764 90 90 90 Pbnm |
|
atom x y z Biso |
|
Ca 0 0 0 1.68 |
|
C .0794 .646 .25 4.3 |
|
O1 .3722 .5890 .25 4.3 |
|
O2 -.0552 .6678 .1219 4.3 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Vaterite |
|
Le Bail A, Ouhenia S, Chateigner D |
| |
Powder Diffraction 26 (2011) 16-21 |
|
Microtwinning hypothesis for a more ordered vaterite model |
|
Note: Kamhi (1963) model, not preferred |
|
Locality: synthetic |
|
_database_code_amcsd 0019141 |
|
4.1304 4.1304 8.4749 90 90 120 P6_3/mmc |
|
atom x y z occ Biso |
|
Ca 0 0 0 1.84 |
|
C .7074 .4148 .75 1/3 2.65 |
|
O1 .6242 .2484 .6210 1/3 2.65 |
|
O2 .8793 .7586 .75 1/3 2.65 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
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Total number of retrieved datasets: 