American Mineralogist Crystal Structure Database

20 matching records for this search.

Tridymite
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Dollase W A, Baur W H
Download am/vol61/AM61_971.pdf
American Mineralogist 61 (1976) 971-978
The superstructure of meteoritic low tridymite solved by computer simulation
Locality: Steinbach meteorite, Saxony, Germany
_database_code_amcsd 0000531
18.524 5.0032 23.810 90 105.82 90 Cc
atom     x    y     z Biso
Si1  .5507 .541 .5642   .9
Si2  .7036 .947 .7374  1.2
Si3  .4198 .549 .6225   .7
Si4  .5751 .043 .7955  1.1
Si5  .9247 .548 .6971   .8
Si6  .7643 .944 .5386   .9
Si7  .8023 .449 .7661   .8
Si8  .6453 .041 .6027   .7
Si9  .8531 .463 .9016  1.0
Si10 .9493 .966 .9358  1.0
Si11 .7244 .559 .9605   .9
Si12 .5697 .549 .8702  1.1
O1   .5749 .351 .8182  1.2
O2   .5707 .840 .8476  1.5
O3   .7315 .138 .4851  1.8
O4   .7509 .644 .5152  1.7
O5   .4155 .352 .6741  2.9
O6   .4127 .852 .6434  1.9
O7   .8773 .164 .9213  1.8
O8   .9160 .668 .9361  2.4
O9   .7741 .145 .7538  1.8
O10  .7336 .643 .7402  2.2
O11  .6195 .341 .5847  1.2
O12  .5811 .843 .5661  1.9
O13  .4966 .511 .6062  2.7
O14  .3533 .489 .5665  1.0
O15  .6498 .005 .6711  1.8
O16  .6524 .996 .7805  2.0
O17  .8636 .499 .7328  1.8
O18  .8361 .503 .8333  2.6
O19  .5052 .993 .7398  1.8
O20  .6369 .511 .9268  2.9
O21  .9927 .992 .8868  1.4
O22     .5 .468    .5  2.2
O23  .7252 .991 .5898  2.3
O24  .7744 .521 .9155  1.5
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Tridymite
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Graetsch H, Topalovic-Dierdorf I
 
European Journal of Mineralogy 8 (1996) 103-113
29Si MAS NMR spectrum and superstructure of modulated tridymite L3-To(MX-1)
Sample: superstructure
Locality: synthetic
_database_code_amcsd 0006615
15.021 8.6004 16.4338 90. 91.512 90. C1
atom        x     y     z   Uiso
Si1(1)  .1924 .1187  .1641 .0238
Si1(2)  .5320 .1363  .1832 .0304
Si1(3)  .8524 .1411  .1504 .0202
Si1(4)  .1847 .7907  .0857 .0303
Si1(5)  .0286 .3092  .1122 .0331
Si1(6)  .3619 .2885  .1138 .0288
Si2(1)  .1940 .1694  .3521 .0212
Si2(2)  .2015 .8512  .4348 .0211
Si2(3)  .5331 .1831  .3709 .0172
Si2(4)  .0214 .3365  .4082 .0291
Si2(5)  .8522 .1912  .3386 .0204
Si2(6)  .3577 .3576  .4061 .0275
Si3(1)  .2022 .8006  .6219 .0269
Si3(2)  .0220 .2880  .5947 .0186
Si3(3)  .3591 .3075  .5935 .0246
Si3(4)  .1938 .1442  .6677 .0300
Si3(5)  .5236 .1254  .6499 .0294
Si3(6)  .8675 .1241  .6813 .0195
Si4(1)  .1919 .1956  .8540 .0325
Si4(2)  .1871 .8421  .8980 .0268
Si4(3)  .5205 .1762  .8381 .0270
Si4(4)  .0296 .3634  .9242 .0298
Si4(5)  .8679 .1759  .8688 .0289
Si4(6)  .3630 .3388  .9267 .0229
O1(1)   .2623 .2456  .1314 .0341
O1(2)   .5953 .2342  .1262 .0366
O1(3)   .9286 .2544  .1167 .0348
O1(4)   .2167 .9518  .1298 .0343
O1(5)   .2639 .6685  .0969 .0268
O1(6)   .0486 .4543  .1712 .0317
O1(7)   .0972 .1693  .1358 .0489
O1(8)   .3832 .4627  .1450 .0357
O1(9)   .4313 .1773  .1596 .0323
O1/2(1) .1979 .1028  .2610 .0476
O1/2(2) .5547 .1832  .2750 .0261
O1/2(3) .8338 .1846  .2433 .0354
O2(1)   .2185 .0313  .4143 .0339
O2(2)   .2642 .3058  .3687 .0478
O2(3)   .2605 .7463  .3806 .0361
O2(4)   .5488 .0148  .4095 .0443
O2(5)   .5993 .3021  .4188 .0203
O2(6)   .0957 .2389  .3642 .0339
O2(7)   .8835 .0242  .3715 .0274
O2(8)   .9299 .3177  .3611 .0357
O2(9)   .4317 .2329  .3829 .0339
O2/3(1) .2283 .8229  .5289 .0270
O2/3(2) .0124 .2738  .4999 .0364
O2/3(3) .3465 .3756  .5020 .0509
O3(1)   .2166 .9603  .6719 .0351
O3(2)   .2652 .6728  .6608 .0323
O3(3)   .0520 .4566  .6221 .0323
O3(4)   .0976 .1703  .6208 .0530
O3(5)   .3833 .4466  .6532 .0394
O3(6)   .4336 .1779  .6001 .0389
O3(7)   .2660 .2413  .6136 .0402
O3(8)   .5992 .2519  .6282 .0257
O3(9)   .9283 .2457  .6348 .0300
O3/4(1) .1922 .2105  .7591 .0432
O3/4(2) .5043 .1271  .7462 .0387
O3/4(3) .8874 .1302  .7782 .0307
O4(1)   .2178 .0194  .8823 .0386
O4(2)   .2614 .3102  .8989 .0359
O4(3)   .2661 .7311  .8732 .0293
O4(4)   .5503 .0323  .8920 .0439
O4(5)   .5997 .3032  .8437 .0208
O4(6)   .0962 .2381  .8828 .0349
O4(7)   .8821 .0248  .9247 .0322
O4(8)   .9278 .3148  .9024 .0276
O4(9)   .4298 .2452  .8700 .0283
O4/1(1) .1620 .8245 -.0098 .0363
O4/1(2) .0447 .3655  .0195 .0343
O4/1(3) .3777 .2816  .0170 .0499
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Tridymite
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Graetsch H, Topalovic-Dierdorf I
 
European Journal of Mineralogy 8 (1996) 103-113
29Si MAS NMR spectrum and superstructure of modulated tridymite L3-To(MX-1)
Sample: average crystal structure
Locality: synthetic
_database_code_amcsd 0006616
5.007 8.6004 8.2169 90 91.512 90 Cc
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1  .0764 .3073 .2108 .052   .043   .033   .080   .004   .031   .006
Si2  .0773 .3592 .8352 .052   .042   .034   .082   .004   .031   .008
O1   .2885 .7530 .2534 .044   .039   .047   .046   .010   .001  -.003
O2   .1440 .4647 .3082 .085   .048   .030   .176  -.014  -.017   .009
O3   .2884 .1797 .2703 .138   .032   .032   .350   .008  -.002   .008
O4   .5826 .1668 .5198 .188   .266   .216   .090  -.023   .132  -.014
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Tridymite
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Graetsch H
 
Physics and Chemistry of Minerals 28 (2001) 313-321
X-ray powder diffraction study on the modulated high temperature forms
of SiO2 tridymite between 110 and 220 C
Sample: T = 150 C
Locality: synthetic
_database_code_amcsd 0008552
8.7560 5.0108 8.2153 90 90.2825 90 *C2_1
0 .25 0
atom      x      y       z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1   .1759  .5489 .684500 .0615   .037   .082   .065  -.013   .009  -.004
Si2   .1572  .4465   .3098 .0476   .055   .036   .052  -.003   .008  -.009
O1    .3350 -.0063  -.0031 .0959   .131   .131   .026  -.043   .006   .010
O2   -.0130  .4255   .2537 .1009   .025   .150   .128  -.034  -.040  -.056
O3    .2576  .3216   .7755 .1165   .177   .120   .054   .116  -.063  -.050
O4    .2419  .6738   .2147 .1148   .138   .071   .135  -.023   .007   .039
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Tridymite
Download hom/tridymite.pdf
Graetsch H
 
Physics and Chemistry of Minerals 28 (2001) 313-321
X-ray powder diffraction study on the modulated high temperature forms
of SiO2 tridymite between 110 and 220 C
Sample: superstructure, T = 115 C
Locality: synthetic
_database_code_amcsd 0008553
26.1753 4.98437 8.2006 90 90 90 P2_12_12_1
atom     x     y     z  Uiso
Si1  .1389  .511 .6949 .0373
Si2  .1400  .391 .3292 .0373
Si3  .1944  .888 .1993 .0373
Si4  .1948  .019 .8302 .0373
Si5  .0287  .395 .1867 .0373
Si6  .0283  .510 .8158 .0373
O1   .1966 -.043 .0153 .0602
O2   .1491  .457 .5103 .0602
O3   .0823  .429 .2778 .0602
O4   .0814  .568 .7299 .0602
O5   .2502  .080 .7704 .0602
O6   .1571  .260 .8002 .0602
O7   .1757  .583 .2262 .0602
O8   .1570  .087 .2902 .0602
O9   .1729  .766 .7330 .0602
O10  .4634  .541 .5021 .0602
O11  .4906  .905 .7234 .0602
O12  .4960  .726 .2124 .0602
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Tridymite
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Dollase W A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0365-110X&volume=23&spage=617
Acta Crystallographica 23 (1967) 617-623
The crystal structure at 220 C of orthothombic high tridymite
from the Steinbach meteorite
Note: T = 220 C
Locality: Steinbach meteorite
_database_code_amcsd 0020733
8.74 5.04 8.24 90 90 90 *C222_1
0 0 .25
atom      x      y      z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .16846 .53589 .43857  .0119  .0260  .0119  .0012 -.0001 -.0013
O1    .3336      0    .75   .040   .080   .017      0      0   .009
O2        0  .5597     .5   .012   .136   .030      0   .002      0
O3    .2547  .3029  .5213   .041   .054   .025   .024  -.006   .008
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Tridymite
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Kato V K, Nukui A
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=32&spage=2486
Acta Crystallographica B32 (1976) 2486-2491
Die kristallstruktur des monoklinen tief-tridymits
Locality: synthetic
_database_code_amcsd 0020734
18.494 4.991 25.832 90 117.75 90 Cc
atom      x      y      z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3) B(2,3)
Si1   .0200  .1896  .0380 .00086  .0072 .00041 -.0003  .00039  .0005
Si2   .2067  .2899 .09691 .00086  .0100 .00031 -.0000  .00026 -.0001
Si3   .0349  .7046 .20212 .00077  .0087 .00027 -.0004  .00018  .0001
Si4   .2228  .8046 .26187 .00085  .0069 .00033  .0003  .00023  .0002
Si5   .0538  .1992 .37631 .00067  .0083 .00036 -.0002  .00023 -.0001
Si6   .2427  .2059 .43476 .00062  .0089 .00038  .0002  .00033  .0009
Si7   .2680  .7848 .06278 .00081  .0077 .00035  .0006  .00033 -.0007
Si8   .4551  .7040 .12843 .00066  .0096 .00037  .0006  .00021  .0005
Si9   .2929  .3006 .23294 .00044  .0098 .00034  .0004  .00007  .0001
SilO  .4837  .1994 .30132 .00068  .0077 .00034  .0002  .00018  .0003
Si11  .2991  .7130 .39594 .00060  .0080 .00029 -.0002  .00020  .0005
Si12  .4834  .8083 .46057 .00077  .0083 .00036  .0001  .00029 -.0006
O1    .0036 -.1065  .0141  .0026  .0101 .00038 -.0005  .00039 -.0006
O2   -.0064  .3929 -.0158  .0025  .0058 .00098  .0000  .00106  .0001
O3   -.0312  .2519  .0726  .0015  .0461 .00050  .0006  .00066  .0013
O4   -.0218 -.0943  .1513  .0014  .0058 .00099 -.0006  .00034  .0008
O5    .0125  .4046  .1800  .0022  .0183 .00054 -.0005  .00014 -.0001
O6    .0236  .7498  .2595  .0024  .0348 .00069 -.0024  .00090 -.0013
O7    .0253 -.0951  .3556  .0025  .0104 .00059 -.0019  .00060 -.0017
O8   -.0006  .4027  .3247  .0015  .0051 .00095 -.0005  .00005 -.0002
O9    .0451  .2577  .4349  .0009  .0154 .00062 -.0006  .00046 -.0014
O10   .1166  .2323  .0839  .0007  .0170 .00073 -.0001  .00021  .0011
O11   .1294  .7554  .2197  .0009  .1025 .00038 -.0023  .00014  .0003
O12   .1482  .2280  .3921  .0005  .1006 .00047  .0008  .00017  .0008
O13   .2352  .0852  .0619  .0020  .0098 .00063  .0019  .00064  .0002
O14   .2122  .5870  .0771  .0014  .0120 .00076  .0006  .00066  .0011
O15   .2664  .2491  .1667  .0014  .0020 .00042 -.0003  .00020 -.0000
O16   .2476  .1022  .2568  .0030  .0114 .00105 -.0021  .00136 -.0010
O17   .2740  .5975  .2431  .0018  .0095 .00169  .0002  .00128  .0000
O18   .2429  .7501  .3288  .0018  .1530 .00031  .0015  .00038  .0043
O19   .2722 -.0832  .4328  .0022  .0099 .00096  .0008  .00089  .0005
O20   .2914  .4135  .4140  .0015  .0054 .00062 -.0009  .00066  .0000
O21   .2629  .2727  .5008  .0014  .0154 .00031 -.0019  .00046 -.0002
O22   .3631  .7564  .1119  .0006  .0107 .00052  .0008  .00029  .0004
O23   .3887  .2521  .2691  .0004  .0320 .00106  .0012 -.00013 -.0011
O24   .3922  .7632  .4092  .0008  .0533 .00074 -.0027  .00043  .0001
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Tridymite
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Konnert J H, Appleman D E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=34&spage=391
Acta Crystallographica B34 (1978) 391-403
The crystal structure of low tridymite
Locality: Plumas County, California, USA
_database_code_amcsd 0009625
9.932 17.216 81.864 90.0 90.0 90.0 F1
atom        x       y      z Biso
Si11   .06049  .03633 .03414  .61
Si12   .56126  .03679 .03371  .61
Si13  -.02022  .19793 .01846  .61
Si14   .23025  .28978 .02831  .61
Si15   .48204  .19712 .01779  .61
Si16   .72606  .29128 .02822  .61
Si17   .31136  .46063 .01895  .61
Si18   .81084  .46158 .01933  .61
Si21   .01300  .05235 .07211  .61
Si22   .48576  .03038 .07135  .61
Si23  -.01645  .22688 .07960  .61
Si24   .23070  .31107 .06598  .61
Si25   .46080  .20317 .07936  .61
Si26   .71072  .28419 .06591  .61
Si27   .25859  .46761 .08318  .61
Si28   .73949  .44146 .08340  .61
Si31   .05429  .04645 .12921  .61
Si32   .55652  .04513 .12951  .61
Si33  -.02557  .21178 .11701  .61
Si34   .22884  .28380 .13270  .61
Si35   .48158  .21099 .11717  .61
Si36   .72795  .28732 .13375  .61
Si37   .30672  .45008 .12047  .61
Si38   .80469  .45095 .12077  .61
Si41  -.00806  .05747 .16665  .61
Si42   .51258  .03123 .16666  .61
Si43  -.03431  .21530 .18369  .61
Si44   .24039  .27072 .17021  .61
Si45   .48592  .18696 .18403  .61
Si46   .71198  .29733 .17140  .61
Si47   .26630  .44539 .17770  .61
Si48   .73858  .47061 .17894  .61
Si51   .04792  .03540 .23125  .61
Si52   .54997  .03394 .23180  .61
Si53  -.03233  .20609 .22157  .61
Si54   .22078  .30081 .23164  .61
Si55   .46402  .20260 .22158  .61
Si56   .71696  .29734 .23155  .61
Si57   .29700  .46113 .21579  .61
Si58   .79829  .45915 .21663  .61
Si61  -.00500  .03156 .26833  .61
Si62   .49360  .02861 .26878  .61
Si63  -.07624  .20251 .27784  .61
Si64   .17311  .29695 .26892  .61
Si65   .42106  .20037 .27810  .61
Si66   .67164  .29420 .26879  .61
Si67   .24310  .45700 .28464  .61
Si68   .74099  .45386 .28401  .61
Si71  -.01127  .05741 .33366  .61
Si72   .51099  .03461 .33274  .61
Si73  -.03549  .21523 .31602  .61
Si74   .23592  .27164 .33012  .61
Si75   .48141  .19216 .31597  .61
Si76   .71254  .29525 .32940  .61
Si77   .26507  .44681 .32239  .61
Si78   .73711  .46883 .32151  .61
Si81   .05402  .04624 .37071  .61
Si82   .55433  .04489 .37002  .61
Si83  -.02367  .20997 .38348  .61
Si84   .22606  .28414 .36728  .61
Si85   .47769  .20929 .38290  .61
Si86   .72917  .28317 .36679  .61
Si87   .30406  .44985 .37919  .61
Si88   .80457  .44962 .37903  .61
Si91   .01089  .04822 .42801  .61
Si92   .49177  .02779 .42869  .61
Si93  -.01648  .22402 .42095  .61
Si94   .23522  .30330 .43401  .61
Si95   .46602  .20096 .42080  .61
Si96   .71384  .28565 .43382  .61
Si97   .26175  .45878 .41648  .61
Si98   .74321  .44246 .41648  .61
Si101  .00089  .03822 .46580  .61
Si102  .50365  .03917 .46628  .61
Si103 -.06794  .19996 .48037  .61
Si104  .18252  .29559 .47201  .61
Si105  .43200  .20000 .48127  .61
Si106  .68040  .29548 .47172  .61
Si107  .25501  .46482 .48221  .61
Si108  .75445  .46519 .48184  .61
O121   .02331  .02880 .05321
O122   .53202  .03557 .05282
O123   .18855  .30450 .04704
O124   .68116  .30149 .04695
O231  -.06621  .22910 .09828
O232   .45120  .22872 .09819
O233   .28736  .43393 .10126
O234   .78692  .42769 .10194
O341   .03987  .06824 .14807
O342   .53585  .06510 .14851
O343   .19016  .26991 .15158
O344   .69419  .27038 .15271
O451  -.06233  .19435 .20250
O452   .43292  .18790 .20259
O453   .27472  .47082 .19647
O454   .79075  .46998 .19732
O561   .03607  .00890 .24997
O562   .54753  .00924 .25073
O563   .20233  .32513 .25050
O564   .69557  .32268 .25029
O671  -.06081  .19694 .29712
O672   .43250  .19703 .29745
O673   .28913  .46581 .30342
O674   .78507  .46136 .30288
O781   .03549  .07231 .35209
O782   .54098  .06541 .35093
O783   .18331  .26704 .34864
O784   .69788  .26518 .34786
O891  -.06560  .22485 .40227
O892   .44709  .22556 .40200
O893   .28665  .42878 .39814
O894   .79172  .43183 .39803
O1091  .02675  .02229 .44667
O1092  .53965  .02918 .44729
O1093  .19695  .30664 .45287
O1094  .68300  .30920 .45242
O1011 -.05068  .17436 .49912
O1012  .45126  .17230 .49990
O1013  .28663  .48885 .50083
O1014  .78581  .48869 .50049
O11   -.03453 -.02233 .02397
O12    .21504  .01065 .03152
O13    .46516 -.02383 .02440
O14    .71548  .00966 .03108
O15    .03828  .12458 .02849
O16    .54350  .12344 .02711
O17   -.15552  .22774 .02709
O18    .09752  .26258 .01843
O19    .34720  .22544 .02695
O110   .59632  .26374 .01782
O111   .28313  .36924 .02027
O112   .77913  .37097 .02058
O21   -.13521  .03536 .07910
O22    .12074  .00451 .08279
O23    .36614 -.03305 .07245
O24    .60971  .00404 .08268
O25    .04317  .14369 .07451
O26    .42613  .11183 .07778
O27   -.13907  .25131 .06786
O28    .10255  .29035 .07728
O29    .35300  .25204 .06899
O210   .60949  .21645 .07209
O211   .27766  .39862 .07004
O212   .68080  .36035 .07652
O31   -.03956 -.02582 .12417
O32    .20800  .02253 .12546
O33    .45876 -.02388 .12378
O34    .71016  .01902 .12657
O35    .01672  .12187 .11855
O36    .53102  .12274 .11909
O37   -.15153  .23020 .12863
O38    .09963  .26688 .12146
O39    .34668  .22426 .12767
O310   .59670  .27066 .12288
O311   .27857  .37158 .13039
O312   .77435  .37635 .13196
O41   -.12477 -.00657 .16729
O42    .11944  .03418 .17769
O43    .36308 -.00436 .16748
O44    .61930 -.03701 .17025
O45   -.06677  .13958 .17288
O46    .53602  .10036 .17960
O47   -.13692  .28276 .17792
O48    .11713  .24625 .18189
O49    .36134  .20851 .17220
O410   .60790  .24769 .18233
O411   .29727  .35425 .17561
O412   .67902  .38824 .17331
O51   -.04879 -.01691 .21988
O52    .20109  .02038 .22560
O53    .45224 -.02256 .22162
O54    .70138  .02185 .22520
O55    .01610  .12601 .22966
O56    .50938  .12330 .23024
O57   -.16976  .23072 .23071
O58    .07875  .27201 .22448
O59    .32898  .23136 .23066
O510   .57759  .26756 .22387
O511   .26947  .37294 .22080
O512   .76357  .37077 .22090
O61   -.13495 -.01919 .27293
O62    .11728  .01166 .28050
O63    .36767 -.02723 .27257
O64    .61405  .01162 .28149
O65   -.04016  .12214 .26904
O66    .44879  .11770 .26981
O67   -.23071  .22311 .27351
O68    .01841  .26978 .27030
O69    .26732  .22413 .27369
O610   .51778  .26532 .27027
O611   .20067  .36812 .28124
O612   .69288  .36573 .28107
O71   -.13170 -.00455 .33348
O72    .11483  .03043 .32267
O73    .36017  .00074 .33242
O74    .61297 -.03472 .32792
O75   -.06702  .13839 .32644
O76    .53016  .10446 .31991
O77   -.13852  .28144 .32215
O78    .11564  .24608 .31821
O79    .35817  .21043 .32810
O710   .60566  .25037 .31821
O711   .29305  .35586 .32543
O712   .68387  .38747 .32871
O81   -.04270 -.02487 .37553
O82    .20763  .01843 .37297
O83    .45804 -.02593 .37506
O84    .70792  .01982 .37353
O85    .02510  .12080 .38207
O86    .52151  .12008 .38091
O87   -.15424  .22357 .37223
O88    .09630  .26815 .37864
O89    .34475  .22541 .37221
O810   .59553  .26715 .37730
O811   .27131  .37337 .36860
O812   .77472  .37183 .36876
O91   -.13518  .02894 .42062
O92    .12484  .00585 .41725
O93    .37026 -.03506 .42775
O94    .61250 -.00547 .41758
O95    .03729  .14034 .42652
O96    .43439  .10910 .42224
O97   -.13450  .25449 .43264
O98    .10837  .28407 .42256
O99    .35841  .24435 .43203
O910   .61450  .21651 .42794
O911   .28704  .38952 .42918
O912   .68536  .35960 .42246
O101  -.11012 -.02326 .47172
O102   .13973  .02249 .47529
O103   .38978 -.02228 .47128
O104   .64061  .02355 .47609
O105  -.04298  .12673 .46855
O106   .45817  .12756 .46933
O107  -.22182  .22704 .47767
O108   .02843  .27144 .47573
O109   .27839  .22882 .47931
O1010  .52864  .27213 .47694
O1011  .20922  .37595 .48142
O1012  .71419  .37524 .48105
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Tridymite
Download hom/tridymite.pdf
Lee S, Xu H
 
Acta Crystallographica B75 (2019) https://doi.org/10.1107/S2052520619000933
Using powder XRD and pair distribution function to determine anisotropic
atomic displacement parameters of orthorhombic tridymite and
tetragonal cristobalite
Locality: rhyolitic rock, New Mexico, USA
_database_code_amcsd 0020744
8.7549 5.0335 8.2118 90 90 90 C222_1
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si   .1672 .5459 .1877 .0293   .033   .031   .024   .003   .004   .007
O1   .3315     0    .5 .0390   .049   .043   .025      0      0   .003
O2       0 .5587   .25 .0277   .022   .026   .035      0   .006      0
O3   .2522 .3139 .2729 .0187   .019   .015   .022   .002  -.006   .001
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: Dollase's model, T = 443 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020931
8.730 5.000 8.201 90 90 90 *C222_1
0 0 .25
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .1685 .5512 .4380  .0076  .0358  .0109  .0008  .0013 -.0021
O1   .3272     0   .75  .0248  .1046  .0111                .0083
O2       0 .5774    .5  .0084  .1338  .0328        -.0054
O3   .2503 .3182 .5301  .0345  .0847  .0256  .0273  .0007  .0057
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: Dollase's model, T = 493 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020932
8.756 5.024 8.213 90 90 90 *C222_1
0 0 .25
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .1681 .5470 .4379  .0095  .0347  .0106  .0010  .0004 -.0025
O1   .3315     0   .75  .0287  .0931  .0112                .0070
O2       0 .5714    .5  .0107  .1390  .0356        -.0004
O3   .2535 .3176 .5292  .0366  .0630  .0262  .0254 -.0045  .0091
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: Dollase's model, T = 573 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020933
8.764 5.039 8.235 90 90 90 *C222_1
0 0 .25
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .1682 .5352 .4380  .0111  .0301  .0109  .0013  .0003 -.0012
O1   .3273     0   .75  .0297  .0964  .0117                .0079
O2       0 .5572    .5  .0116  .1496  .0356        -.0004
O3   .2533 .3030 .5216  .0364  .0591  .0312  .0208 -.0041  .0102
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: Dollase's model, T = 653 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020934
8.743 5.046 8.254 90 90 90 *C222_1
0 0 .25
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .1686 .5222 .4382  .0118  .0327  .0114  .0016  .0004 -.0016
O1   .3268     0   .75  .0317  .0987  .0112                .0089
O2       0 .5401    .5  .0133  .1452  .0387        -.0033
O3   .2554 .2853 .5130  .0380  .0667  .0359  .0232 -.0023  .0139
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: Dollase's model, T = 693 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020935
8.742 5.047 8.262 90 90 90 *C222_1
0 0 .25
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .1673 .5099 .4378  .0121  .0341  .0118 -.0003 -.0006 -.0018
O1   .3275     0   .75   .344  .1023  .0131                .0068
O2       0 .5252    .5  .0127  .1699  .0365         .0082
O3   .2487 .2655 .5049  .0400  .0762  .0385  .0263 -.0069  .0132
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: Dollase's model, T = 733 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020936
8.74 5.04 8.24 90 90 90 *C222_1
0 0 .25
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .1668 .4914 .4377  .0114  .0335  .0116 -.0036      0 -.0011
O1   .3328     0   .75  .0352  .1057  .0123               -.0048
O2       0 .5163    .5  .0138  .1403  .0395         .0104
O3   .2548 .2530 .4956  .0357  .0649  .0400  .0228 -.0051  .0173
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: hexagonal Gibbs model, T = 693 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020937
5.047 5.047 8.262 90 90 120 P6_3/mmc
atom   x   y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   1/3 2/3 .4379  .0473  .0473  .0116  .0237      0      0
O1   1/3 2/3   .25  .1433  .1433  .0118  .0717      0      0
O2     0  .5     0  .0577  .1453  .0411  .0289 -.0267 -.0134
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Tridymite
Download hom/tridymite.pdf
Kihara K, Matsumoto T, Imamura M
 
Zeitschrift fur Kristallographie 177 (1986) 27-38
Structural change of orthorhombic-I tridymite with temperature:
A study based on second-order thermal-vibrational parameters
Note: hexagonal Gibbs model, T = 733 K
Locality: synthetic refractory silica brick
_database_code_amcsd 0020938
5.052 5.052 8.27 90 90 120 P6_3/mmc
atom   x   y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   1/3 2/3 .4378  .0472  .0472  .0116  .0236      0      0
O1   1/3 2/3   .25  .1376  .1376  .0124  .0688      0      0
O2     0  .5     0  .0576  .1487  .0404  .0289 -.0252 -.0126
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Tridymite
Download hom/tridymite.pdf
Hirose T, Kihara K, Okuno M, Fujinami S, Shinoda K
Download jmps/vol100/JMPS100_55.pdf
Journal of Mineralogical and Petrological Sciences 100 (2005) 55-69
X-ray, DTA and Raman studies of monoclinic tridymite and its higher
temperature orthorhombic modification with varying temperature.
Locality: synthetic
Note: T = 298 K
_database_code_amcsd 0013132
25.878 5.001 18.526 90 117.69 90 Aa
atom      x     y      z
Si1  -.0179 .6982  .0314
Si2   .0108 .1979 -.0393
Si3   .1468 .2112  .0469
Si4   .1812 .7129 -.0143
Si5   .3091 .7074  .0111
Si6   .3478 .2106 -.0452
Si7   .0416 .7963  .2188
Si8   .1158 .2972  .2989
Si9   .2057 .3101  .2338
Si10  .2832 .8090  .2703
Si11  .3676 .6995  .2003
Si12  .4425 .1995  .2704
O1   -.0839  .751  .0131
O2   -.0011  .896 -.0216
O3   -.0129  .394  .0074
O4    .0781  .249 -.0109
O5    .1808  .413  .0176
O6    .1663 -.089  .0419
O7    .2437  .778 -.0081
O8    .3115  .410 -.0182
O9    .3287 -.091 -.0383
O10   .0240  .745  .1258
O11   .1603  .269  .1380
O12   .3518  .738  .1071
O13  -.0150  .750  .2307
O14   .0638  .098  .2417
O15   .0934  .597  .2763
O16   .1721  .251  .2861
O17   .2297  .613  .2507
O18   .2595  .111  .2609
O19   .3095  .757  .2090
O20   .3879  .398  .2279
O21   .4190  .901  .2557
O22   .1318  .242  .3923
O23   .3336  .766  .3613
O24   .4755  .252  .3652
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Tridymite
Download hom/tridymite.pdf
Hirose T, Kihara K, Okuno M, Fujinami S, Shinoda K
Download jmps/vol100/JMPS100_55.pdf
Journal of Mineralogical and Petrological Sciences 100 (2005) 55-69
X-ray, DTA and Raman studies of monoclinic tridymite and its higher
temperature orthorhombic modification with varying temperature.
Locality: synthetic
Note: T = 373 K
_database_code_amcsd 0013133
25.919 5.004 18.540 90 117.72 90 Aa
atom      x     y      z
Si1  -.0179 .7013  .0314
Si2   .0112 .2006 -.0383
Si3   .1469 .2121  .0459
Si4   .1814 .7132 -.0151
Si5   .3098 .7084  .0126
Si6   .3481 .2114 -.0444
Si7   .0420 .7942  .2193
Si8   .1163 .2950  .2978
Si9   .2061 .3077  .2329
Si10  .2836 .8056  .2712
Si11  .3687 .7012  .2016
Si12  .4437 .2010  .2715
O1   -.0838  .752  .0116
O2   -.0008  .903 -.0199
O3   -.0122  .398  .0072
O4    .0783  .249 -.0105
O5    .1800  .416  .0159
O6    .1657 -.088  .0399
O7    .2437  .774 -.0074
O8    .3125  .413 -.0167
O9    .3289 -.089 -.0365
O10   .0231  .745  .1249
O11   .1625  .267  .1378
O12   .3527  .738  .1087
O13  -.0133  .749  .2326
O14   .0651  .095  .2423
O15   .0939  .595  .2751
O16   .1723  .249  .2853
O17   .2304  .607  .2502
O18   .2595  .107  .2606
O19   .3114  .756  .2120
O20   .3902  .403  .2299
O21   .4197  .903  .2558
O22   .1338  .244  .3914
O23   .3339  .763  .3629
O24   .4769  .250  .3658
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Tridymite
Download hom/tridymite.pdf
Hirose T, Kihara K, Okuno M, Fujinami S, Shinoda K
Download jmps/vol100/JMPS100_55.pdf
Journal of Mineralogical and Petrological Sciences 100 (2005) 55-69
X-ray, DTA and Raman studies of monoclinic tridymite and its higher
temperature orthorhombic modification with varying temperature.
Locality: synthetic
Note: T = 413 K
_database_code_amcsd 0013134
26.163 4.987 8.199 90 90 90 P2_12_12_1
atom      x     y     z
Si1   .1390 .6112 .6786
Si2   .1393 .4957 .3012
Si3   .0278 .6180 .8118
Si4   .0282 .5019 .1843
Si5   .1946 .1131 .8013
Si6   .1945 .9954 .1740
O1    .1935  .058  .986
O2    .1403  .565  .490
O3    .0299  .568  .001
O4    .0825  .563  .743
O5    .0823  .428  .241
O6    .2484  .914  .234
O7    .1762  .412  .765
O8    .1754  .253  .275
O9    .1564  .910  .715
O10   .1572  .754  .199
O11  -.0107  .418  .727
O12  -.0089  .251  .215
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