American Mineralogist Crystal Structure Database

9 matching records for this search.

Cavansite
Download hom/cavansite.pdf
Danisi R M, Armbruster T, Lazic B
 
American Mineralogist 97 (2012) 1874-1880
In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study
Note: room temperature
Locality: Wagholi quarry, Poona district, India
_database_code_amcsd 0019718
9.6329 13.6606 9.7949 90 90 90 Pnma
atom       x      y       z   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
V     .02594    .25  .09618 .01042 .00849 .00946 .01330      0  .00076      0
Ca   -.38231    .75 -.08263 .01275 .01036 .01118  .0167      0  .00069      0
Si1  -.18305 .53318 -.09496 .00808 .00635 .00920 .00869 .00008 -.00063 .00054
Si2  -.10728 .45691  .18382 .00766 .00691 .00834 .00772 .00042  .00091 .00053
O1   -.17796 .65027 -.08597  .0128  .0093  .0098  .0193 -.0007   .0002 -.0007
O2   -.08731 .34231  .20600  .0137  .0154  .0091  .0168  .0021   .0052  .0015
O3   -.20339 .47968  .05164  .0144  .0122  .0212  .0099 -.0003  -.0014  .0039
O4   -.04191 .48914 -.16578  .0122  .0082  .0113  .0172 -.0001   .0026 -.0015
O5   -.31477 .49541 -.18514  .0112  .0103  .0122  .0111 -.0013  -.0039  .0019
O6    -.0430    .25 -.05191  .0237  .0231  .0287  .0192      0  -.0052      0
O7   -.46993 .88139  .05339  .0442  .0340  .0489  .0498  .0048   .0089 -.0273
H7A    -.421   .869    .136   .080
H7B   -.5615   .891    .081   .080
O8    -.6383    .75  -.1258  .0374  .0146  .0319  .0658      0  -.0048      0
H8     -.685  .6944   -.093   .080
O9    -.2832    .75   .1898  .0775   .066   .109   .058      0   .0091      0
H9A    -.330    .75    .276   .080
H9B    -.192    .75    .230   .080
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Cavansite
Download hom/cavansite.pdf
Danisi R M, Armbruster T, Lazic B
 
American Mineralogist 97 (2012) 1874-1880
In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study
Note: T = 75 C
Locality: Wagholi quarry, Poona district, India
_database_code_amcsd 0019719
9.60900 13.6833 9.7559 90 90 90 Pnma
atom       x      y       z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
V     .02600    .25  .09027      .01219  .0098  .0118  .0150       0  .00105      0
Ca   -.38248    .75 -.08753      .01422  .0119  .0135  .0173       0  .00026      0
Si1  -.18529 .53429 -.09246      .00969  .0071  .0116  .0104 -.00016 -.00049 .00078
Si2  -.10434 .45653  .18578      .00934  .0082  .0101  .0097  .00053  .00136 .00080
O1   -.17964 .65118 -.08307       .0150  .0107  .0122  .0220  -.0002   .0014 -.0010
O2   -.08347 .34199  .20472       .0169  .0189  .0110  .0207   .0029   .0079  .0016
O3   -.20289 .48168  .05573       .0174  .0132  .0262  .0127  -.0008  -.0020  .0049
O4   -.04573 .49007 -.16576       .0146  .0098  .0142  .0199  -.0005   .0039 -.0018
O5   -.31993 .49792 -.17994       .0138  .0121  .0154  .0138  -.0021  -.0049  .0030
O6    -.0455    .25  -.0566       .0294  .0289  .0370  .0222       0  -.0080      0
O7    -.4471  .8517   .1035 .270  .0448
O7A   -.3993  .8184   .1464 .245  .0448
O7B   -.4643  .8806   .0570 .557  .0448
O8    -.6396    .75  -.0987       .0756  .0215   .099   .106       0  -.0007      0
O9     -.295    .75    .188 .105  .0448
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Cavansite
Download hom/cavansite.pdf
Danisi R M, Armbruster T, Lazic B
 
American Mineralogist 97 (2012) 1874-1880
In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study
Note: T = 175 C
Locality: Wagholi quarry, Poona district, India
_database_code_amcsd 0019720
9.4746 13.2620 9.6050 90 90 90 Pnma
atom       x      y       z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
V     .03479    .25  .09988      .01642  .0140  .0168  .0185      0  .00103      0
Ca   -.38889    .75 -.07578      .01849  .0163  .0197  .0194      0  -.0001      0
Si1  -.19261 .52653 -.08317      .01415  .0108  .0170  .0146 .00016 -.00055 .00178
Si2  -.09206 .46155  .19910      .01366  .0124  .0155  .0131 .00114  .00162 .00137
O1   -.18823 .64770 -.07596       .0199  .0153  .0172  .0272 -.0002   .0017 -.0011
O2   -.05978 .34527  .22691       .0218  .0248  .0168  .0237  .0043   .0087  .0027
O3   -.20100 .47554  .07010       .0226  .0180  .0328  .0169 -.0008  -.0025  .0063
O4   -.05458 .48034 -.16282       .0196  .0144  .0194  .0250 -.0003   .0050  .0001
O5   -.33434 .48941 -.16389       .0189  .0158  .0220  .0190 -.0018  -.0051  .0037
O6    -.0552    .25  -.0398       .0337  .0326  .0404  .0282      0  -.0086      0
O7     -.430  .7778   .1679 .162   .044
O7A   -.3625  .7750   .1759 .203   .044
O7B    -.397   .810    .161 .142   .044
O8    -.6409    .75  -.0485        .121   .035   .172   .157      0    .029      0
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Cavansite
Download hom/cavansite.pdf
Danisi R M, Armbruster T, Lazic B
 
American Mineralogist 97 (2012) 1874-1880
In situ dehydration behavior of zeolite-like cavansite: A single-crystal X-ray study
Note: T = 350 C
Locality: Wagholi quarry, Poona district, India
_database_code_amcsd 0019721
9.39 13.11 9.39 90 90 90 Pnma
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
V     .0374    .25  .0993     .0323  .0308  .0317  .0343      0  .0063      0
Ca   -.3884    .75 -.0715     .0373  .0358  .0357  .0405      0 -.0030      0
Si1  -.1968 .52399 -.0781     .0256  .0211  .0300  .0255  .0000 -.0021  .0024
Si2  -.0833 .46265  .2073     .0243  .0241  .0293  .0195  .0008  .0041  .0015
O1   -.1921  .6461 -.0706     .0373   .030   .033   .049   .000   .002   .001
O2   -.0485  .3461  .2374     .0378   .048   .032   .033   .006   .016   .004
O3   -.1946  .4739  .0777     .0366   .034   .054   .022  -.002  -.003   .007
O4   -.0631  .4784 -.1666     .0309   .023   .035   .035   .000   .003   .003
O5   -.3434  .4873 -.1524     .0310   .031   .038   .024  -.001  -.004   .008
O6   -.0568    .25 -.0373      .061   .067   .068   .048      0  -.010      0
O7    -.517   .780   .134 .25  .129
O7B   -.415   .782   .181 .22  .129
O8    -.590    .75   .018 .24  .129
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Veszelyite
Download hom/veszelyite.pdf
Danisi R M, Armbruster T, Lazic B, Vulic P, Kaindl R, Dimitrijevic R, Kahlenberg V
 
American Mineralogist 98 (2013) 1261-1269
In situ dehydration behavior of veszelyite (Cu,Zn)2Zn(PO4)(OH)3*2H2O:
A single-crystal X-ray study
Note: T = 173 K
Locality: Zdravo Vrelo, near Kresevo (Bosnia and Herzegovina)
_database_code_amcsd 0019906
7.4863 10.1933 9.7895 90 103.180 90 P2_1/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)
Cu1  .49198 .07238 .13093 .875 .01181 .01297 .01154 .01180 -.00167 .00469 -.00213
Zn1  .49198 .07238 .13093 .125 .01181 .01297 .01154 .01180 -.00167 .00469 -.00213
Cu2  .46096 .25245 .35993 .875 .01138 .01200 .01090 .01196 -.00092 .00420 -.00158
Zn2  .46096 .25245 .35993 .125 .01138 .01200 .01090 .01196 -.00092 .00420 -.00158
Zn3  .06992 .07500 .21193      .01153 .01203 .01120 .01152 -.00074 .00300 -.00063
P    .06580 .29795 .41612      .01046  .0108  .0099  .0109  -.0001  .0029  -.0007
O1    .9742  .1587  .0333       .0143  .0129  .0163  .0141   .0003  .0040   .0031
O2    .9831  .1641  .3609       .0132  .0145  .0117  .0140  -.0003  .0048  -.0022
O3    .2755  .2848  .4716       .0127  .0117  .0152  .0118  -.0010  .0038  -.0019
O4    .0241  .3981  .2950       .0142  .0169  .0113  .0149   .0033  .0046   .0011
Oh1   .3385  .0858  .2706       .0113  .0111  .0123  .0107  -.0007  .0027   .0001
H1     .357   .024   .344        .027
Oh2   .6236  .2176  .2349       .0123  .0115  .0132  .0123  -.0010  .0031  -.0016
H2     .741   .185   .279        .047
Oh3   .6002 .40763  .4638       .0113  .0129  .0107  .0112  -.0005  .0046   .0007
H3     .727   .387   .483         .07
OW1   .6558  .3839  .0381       .0193  .0230  .0178  .0175   .0003  .0052   .0014
H4     .766   .376   .007        .046
H5     .653   .323   .110        .033
OW2   .3211  .4065  .1931       .0184  .0151  .0227  .0177  -.0013  .0047  -.0006
H6     .317   .364   .106        .055
H7     .209   .396   .222         .10
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View JMOL 3-D Structure (permalink)
 
Veszelyite
Download hom/veszelyite.pdf
Danisi R M, Armbruster T, Lazic B, Vulic P, Kaindl R, Dimitrijevic R, Kahlenberg V
 
American Mineralogist 98 (2013) 1261-1269
In situ dehydration behavior of veszelyite (Cu,Zn)2Zn(PO4)(OH)3*2H2O:
A single-crystal X-ray study
Note: T = 296 K
Locality: Zdravo Vrelo, near Kresevo (Bosnia and Herzegovina)
_database_code_amcsd 0019907
7.5096 10.2281 9.8258 90 103.3040 90 P2_1/c
atom      x       y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Cu1  .49119 .073201 .12977 .01159 .01235 .01255 .01121 -.00264 .00543 -.00326
Cu2  .46075  .25309 .35875 .01117 .01099 .01187 .01168 -.00128 .00472 -.00293
Zn1  .06969 .076074 .21045 .01146 .01111 .01221 .01126 -.00146 .00295 -.00107
P    .06592  .29887 .41457 .00931  .0084 .01001  .0099  .00010 .00289 -.00132
O1   .97533  .15924 .03207  .0152  .0129  .0211  .0130  -.0001  .0059   .0051
O2   .98311  .16643 .35793  .0138  .0125  .0129  .0167  -.0018  .0049  -.0043
O3   .27509  .28533 .46986  .0128  .0081  .0164  .0139  -.0005  .0024  -.0021
O4    .0246  .40001 .29562  .0161  .0195  .0140  .0164   .0056  .0071   .0035
Oh1  .33809  .08578 .26875  .0119  .0105  .0131  .0124  -.0009  .0032   .0008
H1     .359    .023   .340   .080
Oh2  .62201  .21779 .23336  .0128  .0112  .0145  .0132  -.0013  .0039  -.0020
H2     .740    .190   .280   .080
Oh3  .59993  .40805 .46354  .0112  .0102  .0120  .0123   .0015  .0043   .0013
H3    .7248    .386   .488   .080
OW1   .6558  .38343 .03669  .0252  .0322  .0237  .0192   .0018  .0049   .0026
H4     .760    .370   .001   .080
H5     .656    .334   .117   .080
OW2   .3199  .40648 .19194  .0238  .0182  .0324  .0221  -.0009  .0075  -.0024
H6     .323    .374   .103   .080
H7     .202    .402   .209   .080
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Veszelyite
Download hom/veszelyite.pdf
Danisi R M, Armbruster T, Lazic B, Vulic P, Kaindl R, Dimitrijevic R, Kahlenberg V
 
American Mineralogist 98 (2013) 1261-1269
In situ dehydration behavior of veszelyite (Cu,Zn)2Zn(PO4)(OH)3*2H2O:
A single-crystal X-ray study
Note: T = 473 K
Locality: Zdravo Vrelo, near Kresevo (Bosnia and Herzegovina)
_database_code_amcsd 0019908
7.252 9.233 10.520 90 102.076 90 P2_1/c
atom      x       y      z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Cu1   .4798  .08719 .11512  .0290  .0366  .0255  .0274  -.0023  .0125  -.0030
Cu2   .4742  .22291 .36711  .0315  .0373  .0261  .0335  -.0041  .0129  -.0075
Zn1   .0541  .07741 .19716  .0317  .0377  .0271  .0313  -.0037  .0095  -.0030
P     .0902   .2150 -.0771  .0282  .0295  .0237  .0314  -.0041  .0064   .0032
O1   -.0130   .1742  .0301   .035   .036   .035   .035   -.001   .009    .011
O2   -.0201   .1634  .3432   .038   .033   .051   .038   -.003   .020   -.017
O3    .2947   .2645 -.0172  .0302   .036   .029   .027   -.005   .011    .004
O4   -.1070  -.0902  .1639   .051   .061   .041   .056   -.022   .022   -.015
OH1   .3324   .0610  .2501   .034   .043   .026   .038    .003   .021   -.003
OH2   .6023   .2449  .2223   .037   .040   .032   .041   -.007   .014   -.001
OH3   .6005   .1039 -.0372  .0282   .031   .023   .033    .006   .013    .000
Wat1  .6902   .0653  .4712   .067   .062   .049   .091    .016   .019    .023
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Elbaite
Download hom/elbaite.pdf
Diego Gatta G, Danisi R M, Adamo I, Meven M, Diella V
 
Physics and Chemistry of Minerals 39 (2012) 577-588
A single-crystal neutron and X-ray diffraction study of elbaite
Note: X-ray data
Locality: pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil
_database_code_amcsd 0019363
15.8560 15.8560 7.1079 90 90 120 R3m
atom      x       y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
NaX       0       0  .2333 .73 .0246  .0282  .0282  .0175  .0141       0      0
CaX       0       0  .2333 .06 .0246  .0282  .0282  .0175  .0141       0      0
AlY  .12272  .06136 .63228 .41 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
LiY  .12272  .06136 .63228 .34 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
FeY  .12272  .06136 .63228 .14 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
MnY  .12272  .06136 .63228 .06 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
MgY  .12272  .06136 .63228 .02 .0091  .0093  .0076  .0109 .00465  -.0024 -.0012
AlZ  .29709  .26031 .61080     .0056  .0063  .0072  .0038  .0038   .0001  .0004
B    .10909  .21818 .45467     .0073  .0083  .0079  .0056 .00395 -.00035 -.0007
SiT  .19190  .18989 .00069     .0051  .0056  .0052  .0044  .0027  -.0001 -.0004
H      .264    .132   .372      .050
F1        0       0  .7821 .54  .042   .055   .055   .014  .0275       0      0
OH1       0       0  .7821 .46  .042   .055   .055   .014  .0275       0      0
O2   .06066  .12132 .48774     .0161  .0229  .0075  .0130 .00375 -.00015 -.0003
O3   .26594  .13297 .50893     .0122  .0258  .0113  .0045  .0129  -.0004 -.0002
O4   .09363  .18726 .07303     .0090  .0076  .0136  .0077  .0068 -.00045 -.0009
O5   .18717 .093585 .09526     .0090  .0146  .0076  .0072  .0073   .0019  .0095
O6   .19591  .18565 .77581     .0079  .0081  .0094  .0051  .0035   .0001 -.0007
O7   .28620  .28612 .07969     .0073  .0071  .0069  .0057  .0020   .0004 -.0009
O8   .20954  .27020 .44055     .0082  .0072  .0106  .0077  .0052   .0006  .0027
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Elbaite
Download hom/elbaite.pdf
Diego Gatta G, Danisi R M, Adamo I, Meven M, Diella V
 
Physics and Chemistry of Minerals 39 (2012) 577-588
A single-crystal neutron and X-ray diffraction study of elbaite
Note: neutron data
Locality: pegmatite dikes near Sao Jose da Safira, Minas Gerais, Brazil
_database_code_amcsd 0019364
15.8560 15.8560 7.1079 90 90 120 R3m
atom      x      y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
NaX       0      0 .2356 .73  .018
CaX       0      0 .2356 .06  .018
AlY   .1245 .06225 .6310 .41  .004
LiY   .1245 .06225 .6310 .34  .004
FeY   .1245 .06225 .6310 .14  .004
MnY   .1245 .06225 .6310 .06  .004
MgY   .1245 .06225 .6310 .02  .004
AlZ   .2973  .2601 .6117     .0043
B    .10929 .21858 .4541     .0042
SiT   .1918  .1900 .0004     .0021
H     .2624  .1312 .3734      .024   .041   .026   .012  .0205   .002   .001
F1        0      0 .7829 .54  .053   .074   .074   .011  .0352      0      0
OH1       0      0 .7829 .46  .053   .074   .074   .011  .0352      0      0
O2    .0606  .1212 .4843     .0140   .020   .005   .012  .0025  .0005   .001
O3    .2690  .1345 .5084     .0082
O4   .09298 .18596 .0726     .0071
O5    .1866  .0933 .0946     .0069
O6    .1964  .1861 .7756     .0044
O7    .2862  .2858 .0799     .0041
O8    .2100  .2710 .4414     .0051
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 9
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