American Mineralogist Crystal Structure Database

13 matching records for this search.

Heulandite-Sr
 
Dobelin N, Armbruster T
Download am/vol88/AM88_527.pdf
American Mineralogist 88 (2003) 527-533
Stepwise dehydration of Sr-exchanged heulandite:
A single-crystal X-ray study
Note: fully hydrated at room temperature
_database_code_amcsd 0002991
17.714 18.000 7.430 90 116.627 90 Cm
atom       x      y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr1   .15021      0 .6789 .759 2.21  .0319  .0258  .0288      0  .0157      0
Sr2    .8536      0 .3437 .457 3.15   .052   .031   .043      0   .027      0
Sr3    .4661      0 .8124  .78 1.36  .0151  .0149   .015      0  .0004      0
Sr4     .477      0  .752  .12  2.5   .031   .032    .03      0   .011      0
Si1    .8224  .8287 .9126  .75 1.08  .0120  .0172  .0115 -.0012  .0051  .0005
Al1    .8224  .8287 .9126  .25 1.08  .0120  .0172  .0115 -.0012  .0051  .0005
Si1'   .1795 .16957 .0993  .75 1.09  .0133  .0182  .0093  .0000  .0045  .0012
Al1'   .1795 .16957 .0993  .25 1.09  .0133  .0182  .0093  .0000  .0045  .0012
Si2    .7144 .91001 .5090  .75 1.23  .0208  .0132  .0135  .0013  .0083  .0001
Al2    .7144 .91001 .5090  .25 1.23  .0208  .0132  .0135  .0013  .0083  .0001
Si2'   .2887 .09057 .5057  .75 1.07  .0131  .0141  .0120 -.0002  .0043 -.0004
Al2'   .2887 .09057 .5057  .25 1.07  .0131  .0141  .0120 -.0002  .0043 -.0004
Si3    .7059 .69056 .7190  .75 1.06  .0140  .0160  .0106  .0010  .0057  .0012
Al3    .7059 .69056 .7190  .25 1.06  .0140  .0160  .0106  .0010  .0057  .0012
Si3'   .2915 .30856 .2858  .75 1.04  .0151  .0133  .0109  .0003  .0056  .0002
Al3'   .2915 .30856 .2858  .25 1.04  .0151  .0133  .0109  .0003  .0056  .0002
Si4    .9361 .70057 .5921  .75 1.13  .0153  .0161  .0106 -.0021  .0050  .0003
Al4    .9361 .70057 .5921  .25 1.13  .0153  .0161  .0106 -.0021  .0050  .0003
Si4'   .0648 .30095 .4140  .75 1.07  .0131  .0159  .0105  .0010  .0043  .0006
Al4'   .0648 .30095 .4140  .25 1.07  .0131  .0159  .0105  .0010  .0043  .0006
Si5    .0023 .78463 .0069  .75 1.15  .0129  .0178  .0111 -.0028  .0037  .0003
Al5    .0023 .78463 .0069  .25 1.15  .0129  .0178  .0111 -.0028  .0037  .0003
O1     .7053      0  .471       2.6   .052   .014   .028      0   .013      0
O1'    .3060      0  .549       1.6   .026   .011   .020      0   .005      0
O2     .7686  .8766 .3928       2.8   .050   .030   .040   .002   .033  -.008
O2'    .2287  .1186 .6135      1.71   .021   .026   .019  -.002   .010  -.003
O3     .8188  .8455 .1233      2.17   .040   .029   .020  -.010   .020  -.006
O3'    .1787  .1510 .8813      2.03   .027   .038   .016  -.012   .014  -.005
O4     .7663  .8925 .7543      2.42   .033   .028   .021   .006   .004   .004
O4'    .2422  .1094 .2589      1.52   .020   .023   .016   .001   .008  -.001
O5     .9981  .6731  .494      2.71   .038   .042   .034  -.014   .027  -.009
O6     .9199  .8372 .9494      1.91   .023   .025   .025  -.001   .012  -.004
O6'    .0839  .1601 .0795      1.35   .012   .020   .018   .001   .006   .003
O7     .6240  .7344 .5484       2.5   .037   .031   .024   .014   .010   .011
O7'    .3698  .2632 .4519       3.0   .031   .033   .029   .005  -.004   .007
O8     .9957  .7358 .8165      2.05   .020   .032   .022  -.011   .007  -.013
O8'    .0116  .2733 .1838      2.31   .029   .032   .020   .008   .005  -.010
O9     .7885  .7455 .8306      1.78   .023   .022   .024  -.007   .012  -.008
O9'    .2105  .2547 .1711      1.70   .020   .021   .023  -.004   .010  -.001
O10    .8866  .6270 .6135      1.53   .018   .023   .016  -.003   .007   .002
O10'   .1185  .3743 .4106       2.6   .027   .018   .046  -.006   .009   .002
Wat1   .2789      0  .030       3.1
Wat2   .7336      0  .010       4.5
Wat3   .5081      0  .513       4.9
Wat4   .5894  .9103  .966       4.3
Wat5   .0799      0  .910  .84  4.8
Wat6   .0985      0  .286  .87  5.8
Wat7   .4229  .0797  .039  .97  3.5
Wat8   .0218  .0887  .490  .76  4.9
Wat9    .983   .090  .531  .35  3.9
Wat10   .909      0  .757  .69  8.0
Wat11   .921      0  .108  .71  8.2
Wat12   .537      0  .199  .43 3.95
Wat13   .239      0  .903  .18  2.3
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Heulandite-Sr
 
Dobelin N, Armbruster T
Download am/vol88/AM88_527.pdf
American Mineralogist 88 (2003) 527-533
Stepwise dehydration of Sr-exchanged heulandite:
A single-crystal X-ray study
Note: dehydrated at 100 deg C, measured at -170 deg C
_database_code_amcsd 0002992
17.698 17.970 7.426 90 116.653 90 Cm
atom      x      y     z  occ   Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr1   .1498      0 .6800 .752   2.35  .0365  .0255  .0309      0  .0183      0
Sr2   .8538      0 .3426 .442   3.20   .051   .032   .046      0   .028      0
Sr3   .4665      0  .813  .73   1.48   .016  .0157   .017      0  .0003      0
Sr4    .479      0  .753  .17    2.3   .032   .031   .024      0   .011      0
Si1   .8223  .8289 .9128  .75   1.10  .0116  .0181  .0116 -.0013  .0049  .0008
Al1   .8223  .8289 .9128  .25   1.10  .0116  .0181  .0116 -.0013  .0049  .0008
Si1'  .1796  .1692 .0991  .75   1.12  .0147  .0187  .0094  .0004  .0055  .0010
Al1'  .1796  .1692 .0991  .25   1.12  .0147  .0187  .0094  .0004  .0055  .0010
Si2   .7137  .9099 .5081  .75   1.30   .022  .0139  .0144  .0001  .0084 -.0003
Al2   .7137  .9099 .5081  .25   1.30   .022  .0139  .0144  .0001  .0084 -.0003
Si2'  .2892  .0904 .5062  .75   1.06  .0137  .0149  .0118 -.0001  .0057 -.0006
Al2'  .2892  .0904 .5062  .25   1.06  .0137  .0149  .0118 -.0001  .0057 -.0006
Si3   .7064 .69029 .7193  .75   1.06  .0142  .0165  .0110  .0011  .0070  .0006
Al3   .7064 .69029 .7193  .25   1.06  .0142  .0165  .0110  .0011  .0070  .0006
Si3'  .2911 .30864 .2850  .75   1.08  .0159  .0136  .0110  .0006  .0057  .0012
Al3'  .2911 .30864 .2850  .25   1.08  .0159  .0136  .0110  .0006  .0057  .0012
Si4   .9360  .7012 .5922  .75   1.12  .0151  .0162  .0108 -.0022  .0053  .0008
Al4   .9360  .7012 .5922  .25   1.12  .0151  .0162  .0108 -.0022  .0053  .0008
Si4'  .0648  .3005 .4136  .75   1.13  .0139  .0178  .0101  .0013  .0045 -.0001
Al4'  .0648  .3005 .4136  .25   1.13  .0139  .0178  .0101  .0013  .0045 -.0001
Si5   .0022 .78541 .0066  .75   1.18  .0131  .0188  .0113 -.0038  .0040  .0004
Al5   .0022 .78541 .0066  .25   1.18  .0131  .0188  .0113 -.0038  .0040  .0004
O1    .7038      0  .470         2.7   .056   .011   .028      0   .014      0
O1'   .3067      0  .548         1.9   .027   .017   .019      0   .004      0
O2    .7671  .8766  .391         3.0   .055   .030   .046   .000   .038  -.009
O2'   .2289  .1184 .6135        1.71   .019   .027   .020  -.001   .010  -.004
O3    .8183  .8460 .1226         2.3   .044   .030   .018  -.013   .018  -.005
O3'   .1788  .1505 .8812        2.01   .024   .041   .019  -.011   .016  -.006
O4    .7656  .8924 .7537         2.6   .038   .029   .022   .007   .004   .006
O4'   .2426  .1096 .2592        1.52   .017   .028   .013   .002   .007  -.002
O5    .9982  .6739  .494        2.94   .041   .046   .038  -.017   .029  -.010
O6    .9194  .8378 .9491        1.99   .021   .028   .025   .000   .009  -.003
O6'   .0837  .1592 .0783        1.37   .012   .021   .022   .000   .009   .003
O7    .6244  .7341 .5482         2.8   .041   .032   .028   .019   .011   .014
O7'   .3693  .2635 .4517         3.1   .032   .034   .034   .003  -.003   .009
O8    .9954  .7368 .8154        2.14   .020   .033   .024  -.010   .007  -.012
O8'   .0115  .2727 .1835        2.38   .031   .032   .021   .009   .006  -.010
O9    .7891  .7452 .8328        1.83   .024   .023   .023  -.005   .011  -.007
O9'   .2099  .2547 .1700        1.69   .020   .021   .023  -.004   .009   .000
O10   .8873  .6275 .6151        1.58   .018   .026   .015   .000   .007   .002
O10'  .1179  .3741 .4102         2.8   .030   .021   .045  -.008   .009   .006
Wat1  .2789      0  .027         3.0
Wat2  .7340      0  .011         4.8
Wat3  .5081      0  .513         5.3
Wat4  .5895  .9099  .964         4.4
Wat5  .0774      0  .911  .81    4.8
Wat6  .0986      0  .288  .80    5.3
Wat7  .4228  .0800  .037  .91    3.8
Wat8   .021  .0887  .491  .67    4.6
Wat9   .985   .090  .530  .40    5.1
Wat10  .909      0  .754  .60    8.4
Wat11  .921      0  .108  .73    9.5
Wat12  .537      0  .200  .40   3.95
Wat13  .238      0  .900  .19    2.1
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Heulandite-Sr
 
Dobelin N, Armbruster T
Download am/vol88/AM88_527.pdf
American Mineralogist 88 (2003) 527-533
Stepwise dehydration of Sr-exchanged heulandite:
A single-crystal X-ray study
Note: dehydrated at 150 deg C, measured at -170 deg C
_database_code_amcsd 0002993
17.643 17.842 7.418 90 116.851 90 Cm
atom       x      y     z  occ  Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr1    .1460      0 .6803  .49   2.8   .054   .023   .044      0   .036      0
Sr2    .8503      0 .3299 .310   3.1   .060   .030   .045      0   .039      0
Sr3    .4761      0 .7791 .809  5.53    .04   .000    .08      0  -.037      0
Sr4     .528      0  .215 .087   5.2   .049   .026   .073      0  -.027      0
Sr5     .184      0  .737  .26   5.4    .12   .010    .13      0    .11      0
Sr6     .785      0  .218 .034   1.3
Sr7     .711      0 -.036 .089   5.1
Si1    .8209  .8304 .9099  .75  1.27   .011   .020   .016 -.0027  .0055 -.0006
Al1    .8209  .8304 .9099  .25  1.27   .011   .020   .016 -.0027  .0055 -.0006
Si1'   .1796  .1666 .0934  .75  1.21   .015   .018   .013  .0011  .0071  .0017
Al1'   .1796  .1666 .0934  .25  1.21   .015   .018   .013  .0011  .0071  .0017
Si2    .7096  .9100 .5009  .75  1.70   .031   .016   .019 -.0025   .012 -.0009
Al2    .7096  .9100 .5009  .25  1.70   .031   .016   .019 -.0025   .012 -.0009
Si2'   .2927  .0905 .5059  .75  1.31   .021   .013   .017  .0012  .0100 -.0019
Al2'   .2927  .0905 .5059  .25  1.31   .021   .013   .017  .0012  .0100 -.0019
Si3    .7083  .6893 .7190  .75  1.24   .018   .020   .010 -.0030  .0065 -.0013
Al3    .7083  .6893 .7190  .25  1.24   .018   .020   .010 -.0030  .0065 -.0013
Si3'   .2868  .3096 .2764  .75  1.28   .018   .014   .015  .0031  .0063  .0024
Al3'   .2868  .3096 .2764  .25  1.28   .018   .014   .015  .0031  .0063  .0024
Si4    .9351  .7056 .5882  .75  1.34   .018   .017   .013 -.0045  .0044  .0000
Al4    .9351  .7056 .5882  .25  1.34   .018   .017   .013 -.0045  .0044  .0000
Si4'   .0642  .2974 .4091  .75  1.47   .022   .020   .013  .0016  .0073 -.0001
Al4'   .0642  .2974 .4091  .25  1.47   .022   .020   .013  .0016  .0073 -.0001
Si5    .0016 .79014 .0023  .75  1.29  .0137  .0194  .0134  -.003  .0038  -.001
Al5    .0016 .79014 .0023  .25  1.29  .0137  .0194  .0134  -.003  .0038  -.001
O1     .6981      0  .459        3.2   .070   .010   .041      0   .024      0
O1'    .3126      0  .548        2.3   .044   .016   .014      0   .001      0
O2     .7605  .8764  .376        4.5   .094   .039   .070   .005   .064  -.015
O2'    .2331  .1163  .615        2.3   .035   .031   .035  -.015   .028  -.014
O3     .8151  .8490  .120        2.7   .042   .035   .030  -.023   .022  -.011
O3'    .1787  .1470 .8780        2.1   .030   .039   .017  -.008   .015  -.004
O4     .7615  .8914  .745        2.7   .033   .028   .026   .009   .001   .005
O4'    .2444  .1080 .2580        2.0   .022   .034   .018   .001   .008  -.001
O5     .9943  .6810  .480        4.2   .060   .072   .048  -.028   .043  -.027
O6     .9183  .8410  .950        2.3   .014   .032   .040  -.001   .012  -.005
O6'    .0830  .1532 .0714       1.51   .022   .014   .023   .000   .011   .006
O7     .6277  .7328  .544        3.5   .046   .036   .034   .018   .003   .017
O7'    .3648  .2656  .448        5.0   .041   .054   .052  -.001  -.016   .022
O8     .9941  .7420 .8117        2.5   .023   .036   .033  -.010   .011  -.024
O8'    .0137  .2687  .181        3.4   .035   .052   .024   .008  -.004  -.015
O9     .7908  .7453 .8393        2.0   .021   .029   .027  -.010   .012  -.010
O9'    .2069  .2546 .1584        1.8   .023   .020   .024  -.002   .011   .000
O10    .8901  .6281 .6138        2.2   .026   .038   .019  -.006   .008   .000
O10'   .1132  .3733  .406        3.5   .043   .018   .053  -.008   .007   .009
Wat1   .2667      0  .988        4.2
Wat3   .5110      0  .480        6.2
Wat4   .5825  .9090  .971  .36   1.2
Wat4'   .607  .9074  .920  .43   4.4
Wat5    .070      0  .902  .80   5.1
Wat6    .096      0  .274  .49   3.4
Wat7    .425   .082  .035  .73  10.0
Wat8    .016   .092  .486  .36   3.9
Wat9    .981   .092  .508  .43   7.0
Wat11   .890      0  .219  .41 10.44
Wat11'  .925      0  .098  .61   8.9
Wat12   .758      0  .081  .36   1.4
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Heulandite-Sr
 
Dobelin N, Armbruster T
Download am/vol88/AM88_527.pdf
American Mineralogist 88 (2003) 527-533
Stepwise dehydration of Sr-exchanged heulandite:
A single-crystal X-ray study
Note: dehydrated at 200 deg C, measured at -170 deg C
_database_code_amcsd 0002994
17.642 17.775 7.414 90 116.897 90 Cm
atom       x      y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sr1    .1439      0  .679 .256  2.6
Sr1'   .8459      0  .324 .148  2.1
Sr2    .7917      0  .230 .180  2.4
Sr2'   .2117      0  .831  .16  2.1
Sr3    .4803      0 .7675 5.47 .601   .048   .023   .074      0  -.028      0
Sr3'    .516      0  .253 .110  3.5
Sr4     .544      0  .204 .055 3.88
Sr5    .1851      0  .743  .28  1.2
Sr6    .7456      0  .047 .189  5.1
Sr6'    .259      0  .910  .12   .1
Sr8     .912      0   .67  .18 28.6
Si1    .8202  .8318 .9128  .75 1.45   .014   .021   .018  -.004   .006  -.002
Al1    .8202  .8318 .9128  .25 1.45   .014   .021   .018  -.004   .006  -.002
Si1'   .1794  .1651 .0970  .75 1.28   .014   .022   .013 -.0004   .007   .002
Al1'   .1794  .1651 .0970  .25 1.28   .014   .022   .013 -.0004   .007   .002
Si2    .7069  .9095 .5002  .75 1.72   .035   .017   .014  -.002   .012  -.003
Al2    .7069  .9095 .5002  .25 1.72   .035   .017   .014  -.002   .012  -.003
Si2'   .2945  .0901 .5104  .75 1.66   .023   .017   .025   .001   .012   .001
Al2'   .2945  .0901 .5104  .25 1.66   .023   .017   .025   .001   .012   .001
Si3    .7102  .6886 .7234  .75 1.44   .020   .020   .016  -.002   .009   .000
Al3    .7102  .6886 .7234  .25 1.44   .020   .020   .016  -.002   .009   .000
Si3'   .2852  .3102 .2751  .75 1.37   .021   .017   .013   .001   .006   .000
Al3'   .2852  .3102 .2751  .25 1.37   .021   .017   .013   .001   .006   .000
Si4    .9345  .7082 .5893  .75 1.56   .024   .022   .012  -.006   .006  -.002
Al4    .9345  .7082 .5893  .25 1.56   .024   .022   .012  -.006   .006  -.002
Si4'   .0639  .2952 .4115  .75 1.69   .022   .023   .018   .002   .008   .002
Al4'   .0639  .2952 .4115  .25 1.69   .022   .023   .018   .002   .008   .002
Si5    .0011 .79257 .0043  .75 1.42  .0156  .0199  .0158  -.002  .0047  -.003
Al5    .0011 .79257 .0043  .25 1.42  .0156  .0199  .0158  -.002  .0047  -.003
O1     .6926      0  .455       3.0   .074   .020   .013      0   .012      0
O1'    .3139      0  .555       3.6   .058   .018   .043      0   .007      0
O2     .7568  .8780  .372       4.6   .082   .042   .086  -.004   .068  -.027
O2'    .2365  .1159  .623       3.4   .055   .045   .046  -.020   .039  -.022
O3     .8115  .8520  .118       2.9   .056   .035   .032  -.011   .030  -.010
O3'    .1814  .1460  .884       2.3   .035   .035   .020  -.014   .015  -.004
O4     .7589  .8921  .745       2.9   .038   .046   .017   .008   .004   .006
O4'    .2431  .1068  .261       2.3   .017   .027   .037  -.002   .005   .003
O5     .9916  .6849  .481       5.3   .083   .080   .073  -.033   .065  -.039
O6     .9178  .8440  .956       2.3   .015   .026   .045  -.003   .012  -.008
O6'    .0825  .1513  .071       1.9   .024   .026   .028   .001   .016   .011
O7     .6310  .7323  .548       4.2   .053   .039   .044   .010   .000   .024
O7'    .3650  .2671  .448       5.5   .052   .053   .059   .001  -.013   .018
O8     .9926  .7447  .812       2.9   .033   .044   .034  -.015   .015  -.028
O8'    .0159  .2675  .182       3.7   .035   .047   .036   .009  -.005  -.017
O9     .7923  .7450  .843       2.1   .027   .026   .024  -.008   .010  -.006
O9'    .2077  .2526  .158       1.9   .022   .027   .028  -.006   .017  -.005
O10    .8913  .6304  .616       2.4   .028   .032   .029  -.007   .012   .000
O10'   .1104  .3739  .410       3.8   .050   .027   .047  -.007   .003   .005
Wat1    .292      0  .040  .65  4.5
Wat1'  .2483      0  .961  .36  4.3
Wat3    .507      0  .450  .97  7.9
Wat4    .576  .9086  .982  .44  4.3
Wat4'   .611   .908  .900  .50  6.1
Wat5    .073      0  .886  .58  2.8
Wat7    .469   .069  .025  .61 23.7
Wat7'   .404   .093  .059  .19  2.7
Wat8    .015   .092  .508  .26  4.2
Wat9    .974   .092   .54  .06  1.6
Wat11   .898      0   .17   .5 12.7
Wat11'  .919      0  .086   .6 6.51
Wat13   .636      0 -.090   .8 24.6
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Heulandite-Sr
 
Dobelin N, Armbruster T
Download am/vol88/AM88_527.pdf
American Mineralogist 88 (2003) 527-533
Stepwise dehydration of Sr-exchanged heulandite:
A single-crystal X-ray study
Note: dehydrated at 250 deg C, measured at -170 deg C
_database_code_amcsd 0002995
17.60 17.59 7.408 90 116.76 90 Cm
atom        x      y     z occ Biso
Sr1     1.183      0 1.732 .31  4.0
Sr1'     .955      0   .61 .03 3.95
Sr2      .799      0  .238 .12   .1
Sr2'    1.212      0 1.814 .18  2.8
Sr3     1.472      0 1.791 .19  3.1
Sr3'    1.521      0 1.254 .08 3.95
Sr4     1.487      0 1.718 .31  4.3
Sr7      .760      0  .058 .22  3.0
Sr7'    1.249      0 1.939 .29  2.9
Si1     .8169  .8321  .906 .75  1.9
Al1     .8169  .8321  .906 .25  1.9
Si1'   1.1777 1.1630 1.094 .75  2.4
Al1'   1.1777 1.1630 1.094 .25  2.4
Si2     .6956  .9100  .484 .75  2.9
Al2     .6956  .9100  .484 .25  2.9
Si2'   1.2890 1.0895 1.499 .75  1.9
Al2'   1.2890 1.0895 1.499 .25  1.9
Si3     .7112  .6898  .727 .75  1.8
Al3     .7112  .6898  .727 .25  1.8
Si3'   1.2859 1.3142 1.277 .75  3.0
Al3'   1.2859 1.3142 1.277 .25  3.0
Si4     .9342  .7038  .589 .75  2.3
Al4     .9342  .7038  .589 .25  2.3
Si4'   1.0639 1.2875 1.413 .75  2.6
Al4'   1.0639 1.2875 1.413 .25  2.6
Si5     .9967  .7943  .996 .75 2.28
Al5     .9967  .7943  .996 .25 2.28
O1       .701      0  .434      5.7
O1'     1.319      0 1.555      2.9
O2       .766   .883  .386      3.8
O2'     1.257  1.115 1.660      5.1
O3       .801   .859 1.106      4.0
O3'     1.178 1.1475  .883      2.0
O4       .750   .903  .738      3.6
O4'     1.235  1.110 1.254      2.8
O5       .984   .687  .467      5.2
O6       .914   .847  .964      3.6
O6'     1.079 1.1518 1.066      2.1
O7       .637   .727  .539      4.5
O7'     1.375  1.264 1.444      5.4
O8       .987  .7464  .798      2.2
O8'     1.022  1.267 1.177      6.0
O9      .7948  .7452  .848      1.6
O9'     1.213  1.249 1.167      3.5
O10      .889   .639  .609      4.6
O10'    1.107  1.377 1.401      4.3
Wat1    1.292      0 2.027      5.2
Wat3    1.508      0  1.49     18.8
Wat4'   1.613   .850  1.98 .35  7.1
Wat5    1.076      0 1.898 .71  3.3
Wat7    1.470  1.094 2.005 .47  4.9
Wat7'   1.391  1.089 2.077  .7  8.4
Wat8    1.019  1.072  1.54 .36  7.0
Wat11'   .905      0 2.153 .53  4.2
Wat13    .725      0  .079      4.1
Wat14   1.078      0  1.35  .3  4.5
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Painite
Download hom/painite.pdf
Armbruster T, Dobelin N, Peretti A, Gunther D, Reusser E, Grobety B
Download am/vol89/AM89_610.pdf
American Mineralogist 89 (2004) 610-613
The crystal structure of painite CaZrB[Al9O18] revisited
Locality: Mogok
_database_code_amcsd 0003470
8.724 8.724 8.464 90 90 120 P6_3/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)
Ca         0       0      0 .77 1.148  .0059  .0059  .0318 .00295      0      0
Na         0       0      0 .19 1.148  .0059  .0059  .0318 .00295      0      0
Zr       2/3     1/3    .25 .94  .277 .00342 .00342 .00368 .00171      0      0
Hf       2/3     1/3    .25 .01  .277 .00342 .00342 .00368 .00171      0      0
V        2/3     1/3    .25 .01  .277 .00342 .00342 .00368 .00171      0      0
Cr       2/3     1/3    .25 .03  .277 .00342 .00342 .00368 .00171      0      0
B        1/3    -1/3    .25       .41  .0048  .0048  .0061  .0024      0      0
Al1   .34290  .36082 .07794 .98  .314 .00351 .00449 .00386 .00194 .00000 .00045
Ti1   .34290  .36082 .07794 .02  .314 .00351 .00449 .00386 .00194 .00000 .00045
Al2   .33656  .00426    .25 .98  .344 .00400 .00418  .0042 .00151      0      0
Ti2   .33656  .00426    .25 .02  .344 .00400 .00418  .0042 .00151      0      0
O1    .88145  .40477 .09293      .381  .0049  .0046  .0050  .0023  .0005  .0002
O2    .19303 -.10735 .08217      .405  .0047  .0047  .0050  .0016 -.0002  .0000
O3   -.11034 -.32921    .25      .474  .0055  .0090  .0048  .0046      0      0
O4    .44764 -.15362    .25      .452  .0050  .0039  .0077  .0019      0      0
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Yuksporite
Download hom/yuksporite.pdf
Krivovichev S V, Yakovenchuk V N, Armbruster T, Dobelin N, Pattison P, Weber H-P, Depmeier W
Download am/vol89/AM89_1561.pdf
American Mineralogist 89 (2004) 1561-1565
Porous titanosilicate nanorods in the structure of yuksporite,
(Sr,Ba)2K4(Ca,Na)14(_,Mn,Fe){(Ti,Nb)4(O,OH)4[Si6O17]2[Si2O7]3}(H2O,OH)n,
resolved using synchrotron radiation
Sample: Kola peninsula, Russia
_database_code_amcsd 0003651
7.126 24.913 17.075 90 101.89 90 P2_1/m
atom       x      y      z occ  Uiso
Ti1    .1754 .59949  .0992 .80  .008
Nb1    .1754 .59949  .0992 .20  .008
Ti2   -.6751 .59968  .4004 .75  .020
Nb2   -.6751 .59968  .4004 .25  .020
Si1   -.1835  .6319 -.0579      .014
Si2   -.8749  .6333  .5566      .020
Si3   -.0272  .5414  .2471      .020
Si4   -.6302  .6324 -.0584      .016
Si5    .0419  .6874 -.1648      .022
Si6   -.5417  .6891  .6629      .016
Si7    .5259  .5442  .2476      .007
Si8   -.3152  .6335  .5563      .015
Si9   -.6591  .6881  .2500      .016
Sr1   -.3119  .6337  .1271 .35  .012
Ba1   -.3119  .6337  .1271 .15  .012
Sr2   -.1863  .6332  .3752 .35  .008
Ba2   -.1863  .6332  .3752 .15  .008
K1    -.0560    .75 -.3617 .90  .021
K2    -.4425    .75 -.1352 .95  .038
Ba2   -.4425    .75 -.1352 .05  .038
K3     .1902    .75  .0472 .60  .036
K4    -.6430    .75  .4511 .90  .070
K5     .0889    .75  .0476 .40  .031
Na1A  -.1885  .6082  .3830 .50  .005
Na2A  -.3189  .6097  .1054 .50  .030
Na3A  -.9222  .4848  .4125 .75  .013
Ca3A  -.9222  .4848  .4125 .25  .013
Ca1B   .2479  .5873 -.2500     .0146
Ca2B   .0767  .5177 -.0915 .70  .010
Na2B   .0767  .5177 -.0915 .30  .010
Ca3B  -.2491  .5851 -.2499      .015
Ca4B  -.4213  .5163 -.0831 .50  .020
Na4B  -.4213  .5163 -.0831 .50  .020
Ca5B  -.4237  .4826  .4110 .80  .030
Na5B  -.4237  .4826  .4110 .20  .030
MnM   -.2532    .75  .2424 .15  .054
FeM   -.2532    .75  .2424 .10  .054
O1     .4922  .5223 -.2541      .032
O2    -.6784  .4232  .3872      .012
O3     .0050  .6483 -.2381      .034
O4    -.5099  .6449  .7320      .010
O5    -.0116  .4794  .2479      .026
O6    -.6730  .5801 -.1130      .032
O7    -.6206  .5344  .4595      .010
O8     .1427  .5373  .0446      .010
OH9   -.6310  .4644 -.0463      .010
OH10  -.1454  .5359  .4488      .010
O11   -.1951  .5804 -.1031      .010
O12   -.8177  .5794  .6045      .010
O13   -.7554    .75  .2536      .038
O14   -.5332    .75  .6948      .034
O15   -.6560  .6297  .0333      .018
O16   -.4460  .6325  .4665      .016
O17   -.1207  .6880 -.1051      .023
O18   -.5105  .5697  .3312      .016
O19   -.0716  .6329  .0291      .046
O20   -.3925  .6514 -.0434      .042
O21   -.8293  .6331  .4682      .011
O22   -.1003  .6491  .5519      .010
O23   -.7397  .6862 -.1083      .039
O24    .0144  .5659  .1678      .024
O25   -.3915  .6801  .6046      .010
O26    .4059  .5637  .1673      .022
O27   -.2740  .5594  .2416      .005
O28    .0890  .5693  .3301      .025
O29    .0303    .75 -.2011      .002
O30   -.7571  .6820  .6058      .004
O31   -.1671    .75  .4211      .010
O32    .2116  .6637  .1684      .027
O33   -.7124  .6635  .3297      .024
O34   -.4310  .6918  .2469      .119
Wat35 -.0783  .6870  .2321 .59  .100
Wat36  -.349    .75  .0981 .56  .100
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Schreyerite
Download hom/schreyerite.pdf
Dobelin N, Reznitsky L Z, Sklyarov E V, Armbruster T, Medenbach O
Download am/vol91/AM91_196.pdf
American Mineralogist 91 (2006) 196-202
Schreyerite, V2Ti3O9: New occurrence and crystal structure
Locality: Sludyanka complex at the southern shore of Lake Baikal, Russia
_database_code_amcsd 0004005
17.102 5.0253 7.0579 90 106.636 90 C2/c
atom       x      y       z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
V3   -.07555 -.5010  .10036 .893 .612  .0101  .0068  .0053 -.0011  .0005  .0003
Cr3  -.07555 -.5010  .10036 .079 .612  .0101  .0068  .0053 -.0011  .0005  .0003
Fe3  -.07555 -.5010  .10036 .018 .612  .0101  .0068  .0053 -.0011  .0005  .0003
Ti1        0      0       0 .845 .233  .0035  .0021  .0032  .0003  .0009  .0000
V1         0      0       0 .156 .233  .0035  .0021  .0032  .0003  .0009  .0000
Ti2  -.21608  .0067 -.07227 .845 .560  .0072  .0058  .0074  .0007  .0007 -.0011
V2   -.21608  .0067 -.07227 .156 .560  .0072  .0058  .0074  .0007  .0007 -.0011
O1    -.1085  .1585  -.0203       .47  .0040  .0049  .0089 -.0005  .0017 -.0008
O2    -.1742 -.3316   .0731       .50  .0055  .0051  .0091  .0005  .0034  .0004
O3    -.0474 -.3463  -.1300       .40  .0061  .0041  .0051 -.0004  .0016 -.0006
O4    -.2262 -.1679  -.3190       .52  .0081  .0063  .0058 -.0016  .0025 -.0005
O5         0  .1965    -.25       .37   .007   .003  .0039      0  .0018      0
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Tyrolite
Download hom/tyrolite.pdf
Krivovichev S V, Chernyshov D Y, Dobelin N, Armbruster T,
Kahlenberg V, Kaindl R, Tessadri R, Kaltenhauser G
Download am/vol91/AM91_1378.pdf
American Mineralogist 91 (2006) 1378-1384
Crystal chemistry and polytypism of tyrolite
Sample: Brixlegg, Schwaz, Tyrol, Austria
Note: Tyrolite-1M polytype
_database_code_amcsd 0004223
27.562 5.5682 10.4662 90 98.074 90 P2/c
atom       x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .65147 -.2505  .9456     .0153  .0248  .0090  .0129 -.0026  .0052 -.0003
Cu1   .76399 -.1650 .84020     .0121  .0222  .0096  .0051  .0015  .0041 -.0007
Cu2   .85745 -.1824 .02406     .0135  .0216  .0124  .0074  .0014  .0049 -.0039
Cu3   .94819 -.5359  .9187     .0132  .0258  .0069  .0073  .0035  .0041  .0002
Cu4   .76470 -.4692  .0984     .0123  .0231  .0049  .0102  .0013  .0065  .0025
Cu5    .0000  .0000  .0000     .0183  .0387  .0088  .0081  .0070  .0055  .0002
As1   .86524 -.2818 .71749     .0098  .0205  .0037  .0062  .0000  .0052 -.0003
As2   .69328 -.6964 .79980     .0119  .0238  .0042  .0085 -.0007  .0053  .0000
O1     .8339  -.294  .8477      .012   .019   .007   .012   .000   .006  -.007
O2     .8329  -.573  .0938      .016   .016   .012   .021   .002   .006   .002
O3     .9197  -.585  .2544      .015   .030   .012   .004  -.007   .007   .000
Wat4   .5928  -.423  .0623      .029   .037   .032   .021  -.010   .014  -.003
Wat5   .6363   .104  .0679      .034   .045   .016   .043   .002   .012   .007
O6     .8764  -.011  .1880      .014   .024   .003   .015   .004   .003  -.003
O7     .5876  -.095  .7893  .5  .050   .047   .078   .026   .026   .003   .014
Wat7   .5876  -.095  .7893  .5  .050   .047   .078   .026   .026   .003   .014
O8     .7032  -.326  .1443      .014   .019   .014   .011  -.001   .013  -.006
O9     .6352  -.617  .8116      .019   .030   .019   .011  -.002   .013   .000
OH10   .9807  -.697  .0700      .015   .028   .012   .006   .000   .007   .004
OH11   .9251  -.270  .0219      .016   .017   .015   .017   .002   .004  -.006
O12    .7270  -.498  .8955      .020   .040   .009   .009  -.010   .002  -.002
O13    .7023   .016  .8505      .017   .025   .007   .022   .000   .015   .002
OH14   .7496  -.210  .6559      .010   .024   .005   .002  -.002   .006   .001
Wat15  .9704  -.844  .8322      .018   .033   .009   .014  -.001   .007   .007
OH16   .7863  -.155  .0259      .012   .017   .003   .018  -.002   .004   .002
Wat17  .8715   .207   .915      .037   .040   .037   .036   .000   .010   .012
Wat18  .8060   .215   .820 .50  .014
O19    .5057  -.075   .702 .50  .062
Wat20  .4945  -.333   .018 .50  .056
O21    .5303   .068   .885 .50  .070
C1     .5417  -.050   .791 .38  .022
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Tyrolite
Download hom/tyrolite.pdf
Krivovichev S V, Chernyshov D Y, Dobelin N, Armbruster T,
Kahlenberg V, Kaindl R, Tessadri R, Kaltenhauser G
Download am/vol91/AM91_1378.pdf
American Mineralogist 91 (2006) 1378-1384
Crystal chemistry and polytypism of tyrolite
Sample: Brixlegg, Schwaz, Tyrol, Austria
Note: Tyrolite-2M polytype
_database_code_amcsd 0004224
54.520 5.5638 10.4647 90 96.432 90 C2/c
atom       x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .17535 .7487 .1761     .0230   .035   .015   .019   .002   .004   .005
Cu1   .11904 .1677 .4955     .0158   .017   .016   .016  .0016   .006  .0028
Cu2   .07184 .8169 .1187     .0150   .019   .018   .009 -.0016  .0044 -.0042
Cu3   .02610 .5363 .4525     .0141   .024   .004   .014  .0046   .001 -.0005
Cu4   .11848 .5279 .2534     .0193   .017   .013   .027  .0005   .000   .002
Cu5        0     0     0     .0206   .032   .011   .019  -.010   .005  -.003
As1   .06791 .2812 .3060     .0123  .0157  .0067   .014 -.0006  .0008 -.0003
As2   .15438 .3027 .0029     .0181  .0194  .0092   .026  .0014  .0064 -.0006
O1     .0830  .294  .455      .012
O2     .0841  .431  .201      .017
O3     .0405  .418  .300      .009
Wat4   .2055  .581  .338      .043
Wat5   .1829  .108  .286      .043
O6     .0624  .003  .270      .018
O7     .2087  .894  .053  .5  .061
Wat7   .2087  .894  .053  .5  .061
O8     .1496  .320  .838      .014
O9     .1836  .378  .062      .028
OH10   .0092  .301  .074      .028
OH11   .0378  .274  .577      .022
O12    .1372  .500  .074      .024
O13    .1500  .011  .049      .020
OH14   .1264  .212  .323      .012
Wat15  .0148  .146  .848      .019
OH16   .1078  .844  .167      .016
Wat17  .0652  .202  .001       .10
Wat18  .0978  .797  .454      .076
Wat19   .248   .56   .10 .50   .15
Wat20   .248   .17  .150 .50   .08
Wat21   .256   .79   .06 .21  .080
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Heulandite-Ba
 
Larsen A O, Nordrum F S, Dobelin N, Armbruster T, Petersen O V, Erambert M
 
European Journal of Mineralogy 17 (2005) 143-153
Heulandite-Ba, a new zeolite species from Norway
Locality: Northern Ravnas silver prospect, southern Vinoren, Flesberg community,
Buskerud county, Norway (Kongsberg ore district)
_database_code_amcsd 0007089
17.738 17.856 7.419 90 116.55 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)
Ba1  .35504     .5  .3237 .359  2.48  .0362  .0228  .0351      0  .0156      0
Ba2   .2528     .5  .0768 .190  2.67   .041  .0143   .057      0   .031      0
Ca    .4584      0  .8014 .392  2.20   .018   .031   .028      0  .0047      0
K      .219     .5   .987  .41   5.9   .065   .061   .108      0   .047      0
Na     .463      0   .725  .05   1.9
Si1  .17934 .16850 .09567  .75 1.070  .0112  .0171  .0122 -.0007  .0051  .0007
Al1  .17934 .16850 .09567  .25 1.070  .0112  .0171  .0122 -.0007  .0051  .0007
Si2  .28857 .08986 .50023  .75 1.088  .0152  .0120  .0143  .0001  .0069  .0001
Al2  .28857 .08986 .50023  .25 1.088  .0152  .0120  .0143  .0001  .0069  .0001
Si3  .29214 .30922 .28287  .75 1.092  .0146  .0152  .0124  .0006  .0066  .0006
Al3  .29214 .30922 .28287  .25 1.092  .0146  .0152  .0124  .0006  .0066  .0006
Si4  .43568 .20123 .58874  .75 1.079  .0120  .0163  .0121 -.0006  .0049  .0003
Al4  .43568 .20123 .58874  .25 1.079  .0120  .0163  .0121 -.0006  .0049  .0003
Si5       0 .21324      0  .75  1.13  .0117  .0179  .0124      0  .0045      0
Al5       0 .21324      0  .25  1.13  .0117  .0179  .0124      0  .0045      0
O1    .3047      0  .5494       2.46   .041   .015   .027      0   .006      0
O2    .2684  .3798  .3889       2.39   .032   .034   .033 -.0030  .0212 -.0094
O3    .3171  .3492  .1177       2.06   .035   .030  .0204 -.0051  .0182 -.0017
O4    .2385  .1047  .2545       2.11  .0275   .029  .0191  .0087  .0068  .0044
O5       .5  .1733     .5       2.45   .035   .034   .038      0   .028      0
O6    .0821  .1586  .0636       1.83  .0153  .0250  .0290  .0004  .0099  .0022
O7    .3745  .2660  .4498       3.09   .036   .037   .035   .016  .0078   .017
O8    .0086  .2677  .1850       2.50  .0268   .037  .0251  .0000  .0065 -.0144
O9    .2115  .2531  .1753       2.13  .0227  .0248   .035 -.0091  .0147 -.0090
O10   .3839  .1275  .5997       2.25  .0237   .027   .033 -.0082  .0114  .0004
Wat1  .5774  .0816  .9728  .75  3.91   .049   .050   .048   .000   .020  -.003
Wat2   .405     .5   .155  .36    15
Wat3     .5      0     .5    0   7.5   .098   .046   .151      0   .063      0
Wat4   .425     .5   .091 .641   8.4    .09   .072    .15      0   .044      0
Wat5  .4824  .4051   .507   .5   7.6   .060   .058   .134  -.007    .01   .002
Wat6  .4074     .5   .719  .72   9.2   .078    .15   .124      0   .046      0
Wat7   .605   .091   .922  .25   6.0
Wat8   .385     .5   .481  .15  4.74
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Tweddillite
 
Armbruster T, Gnos E, Dixon R, Gutzmer J, Hejny C, Dobelin N, Medenbach O
Download mm/vol66/MM66_137.pdf
Mineralogical Magazine 66 (2002) 137-150
Manganvesuvianite and tweddillite, two new Mn3+-silicate minerals
from the Kalahari manganese fields, South Africa
Locality: Kalahari manganese fields, South Africa
_database_code_amcsd 0014561
8.934 5.718 10.325 90 114.54 90 P2_1/m
atom       x     y      z occ Biso
CaA1   .7646   .75  .1575      .92
SrA2   .5941   .75 .42163     1.03
AlM1       0     0      0 .43  .64
Mn3+M1     0     0      0 .48  .64
Fe3+M1     0     0      0 .09  .64
AlM2       0     0     .5      .66
Mn3+M3 .2954   .25  .2181 5/6  .90
Fe3+M3 .2954   .25  .2181 1/6  .90
Si1    .3417   .75  .0411      .95
Si2    .6877   .25  .2787      .85
Si3    .1803   .75  .3150      .86
O1     .2389 .9915  .0386     1.42
O2     .2984 .9786  .3480     1.14
O3     .7967 .0160  .3433     1.17
O4     .0600   .25  .1312       .9
O5     .0369   .75  .1479      1.0
O6     .0661   .75  .4061      1.0
O7     .5174   .75  .1691      1.4
O8     .5277   .25  .3110      1.0
O9     .6323   .25  .1063      1.8
O10    .0815   .25  .4293       .9
H10      .06   .25   .339     3.95
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Manganvesuvianite
 
Armbruster T, Gnos E, Dixon R, Gutzmer J, Hejny C, Dobelin N, Medenbach O
Download mm/vol66/MM66_137.pdf
Mineralogical Magazine 66 (2002) 137-150
Manganvesuvianite and tweddillite, two new Mn3+-silicate minerals
from the Kalahari manganese fields, South Africa
Locality: Kalahari manganese fields, South Africa
_database_code_amcsd 0014562
15.575 15.575 11.824 90 90 90 *P4/n
.25 -.25 0
atom        x       y       z  occ Biso
CaX1     -.25     .25   .2504       .81
CaX2A  .18951 -.04395  .62112       .84
CaX2B -.04570  .18816 -.12041       .81
CaX3A  .09891  .17897  .11669      1.35
CaX3B -.39895 -.18214 -.39052      1.27
MnY2A       0       0       0  .10  .69
AlY2A       0       0       0  .90  .69
MnY2B     -.5       0      .5  .05  .69
AlY2B     -.5       0      .5  .95  .69
MnY3A -.11226  .11962  .12497  .19  .73
AlY3A -.11226  .11962  .12497  .81  .73
MnY3B -.38839  .12156  .37384  .16  .74
AlY3B -.38839  .12156  .37384  .84  .74
CaX4B     .25     .25  -.1469 .324  1.1
MnY1B     .25     .25   .5428 .324  .92
CaX4A     .25     .25   .6475 .676  .95
MnY1A     .25     .25  -.0454 .676  .81
SiZ1A    -.25     .25       0      .734
SiZ1B    -.25     .25      .5      .734
SiZ2A -.04035  .31890   .1292      .734
SiZ2B -.04115  .18017   .3719      .734
SiZ3A  .08686  .34911  -.1352      .734
SiZ3B  .08199  .15100   .6357      .734
O1A    -.2212   .1725   .0858       .86
O1B    -.2808   .1724   .4148       .84
O2A    -.1174   .3385   .2212       .98
O2B    -.1177   .1588   .2803       .90
O3A    -.0470   .2219   .0751       .94
O3B    -.0478   .2767   .4253       .80
O4A    -.0614   .3934   .0321      1.01
O4B    -.0620   .1059   .4711       .88
O5A    -.0104   .3272  -.1771      1.16
O5B    -.0150   .1701   .6797      1.08
O6A     .1256   .2728  -.0572      1.37
O6B     .1181   .2285   .5598      1.34
O7A     .0561   .3262   .1805      1.24
O7B     .0554   .1722   .3232      1.06
O8A     .0928   .4386  -.0660       .84
O8B     .0909   .0610   .5678       .95
O9      .1479   .3562  -.2496      1.09
O10A      .25     .25   .1344      1.34
O10B     -.25    -.25  -.3648      1.27
OH11A  -.0048   .0600   .1367       .95
OH11B  -.4960   .0626   .3645      1.02
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 13
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