American Mineralogist Crystal Structure Database

26 matching records for this search.

Liebenbergite
Download hom/liebenbergite.pdf
Bish D L
Download am/vol66/AM66_770.pdf
American Mineralogist 66 (1981) 770-776
Cation ordering in synthetic and natural Ni-Mg olivine
natural
_database_code_amcsd 0000840
4.7311 10.1797 5.9408 90 90 90 Pbnm
atom     x     y    z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ni1      0     0    0     0.0046 0.0010 0.0025 -.0001 -.0003 -.0002
Ni2  .9903 .2747  .25 .66 0.0057 0.0008 0.0028      0      0      0
Mg   .9903 .2747  .25 .34 0.0057 0.0008 0.0028      0      0      0
Si   .4265 .0938  .25     0.0044 0.0007 0.0026      0      0      0
O1   .7671 .0925  .25     0.0048 0.0013 0.0025      0      0      0
O2   .2190 .4455  .25     0.0057 0.0009 0.0031 -.0002      0      0
O3   .2755 .1625 .031     0.0059 0.0011 0.0034 -.0003 0.0001 0.0003
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Liebenbergite
Download hom/liebenbergite.pdf
Bish D L
Download am/vol66/AM66_770.pdf
American Mineralogist 66 (1981) 770-776
Cation ordering in synthetic and natural Ni-Mg olivine
synthetic
_database_code_amcsd 0000841
4.7366 10.164 5.9322 90 90 90 Pbnm
atom     x     y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ni1      0     0     0 .83 0.0053 0.0008 0.0029      0 -.0003 -.0002
Mg1      0     0     0 .17 0.0053 0.0008 0.0029      0 -.0003 -.0002
Ni2  .9909 .2748   .25 .33 0.0063 0.0006 0.0033      0      0      0
Mg2  .9909 .2748   .25 .67 0.0063 0.0006 0.0033      0      0      0
Si   .4263 .0937   .25     0.0052 0.0005 0.0030 0.0001      0      0
O1   .7676 .0931   .25     0.0046 0.0011 0.0031      0      0      0
O2   .2199 .4456   .25     0.0057 0.0006 0.0042 0.0001      0      0
O3   .2752 .1625 .0311     0.0061 0.0010 0.0036 -.0001 0.0001 0.0004
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Todorokite
Download hom/todorokite.pdf
Post J E, Bish D L
Download am/vol73/AM73_861.pdf
American Mineralogist 73 (1988) 861-869
Rietveld refinement of the todorokite structure
Sample: South Africa Ka
_database_code_amcsd 0001188
9.764 2.8416 9.551 90 94.06 90 P2/m
atom    x  y    z occ Biso
Mn1    .5 .5    0       .8
Mn2  .764  0 .002       .8
Mn3     0  0   .5       .8
Mn4  .974 .5 .765       .8
O1   .178 .5 .119      1.0
O2   .418  0 .079      1.0
O3   .665 .5  .09      1.0
O4   .917  0  .15      1.0
O5   .913 .5 .407      1.0
O6    .88  0 .649      1.0
OH7  .363  0 .353 .92  5.0
OH8  .696 .5  .38 .42  5.0
OH9    .5 .5   .5 .48  5.0
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Todorokite
Download hom/todorokite.pdf
Post J E, Bish D L
Download am/vol73/AM73_861.pdf
American Mineralogist 73 (1988) 861-869
Rietveld refinement of the todorokite structure
Sample: South Africa Kb
_database_code_amcsd 0001189
9.763 2.8454 9.559 90 94.16 90 P2/m
atom    x  y    z occ Biso
Mn1    .5 .5    0       .8
Mn2  .766  0 .001       .8
Mn3     0  0   .5       .8
Mn4  .975 .5 .768       .8
O1   .176 .5 .117      1.0
O2   .419  0 .066      1.0
O3   .649 .5  .08      1.0
O4   .932  0 .148      1.0
O5   .902 .5   .4      1.0
O6   .895  0 .653      1.0
OH7  .405  0 .414 .86  5.0
OH8  .644 .5 .385  .9  5.0
OH9    .5 .5   .5 .64  5.0
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Todorokite
Download hom/todorokite.pdf
Post J E, Bish D L
Download am/vol73/AM73_861.pdf
American Mineralogist 73 (1988) 861-869
Rietveld refinement of the todorokite structure
Sample: Cuba
_database_code_amcsd 0001190
9.789 2.834 9.551 90 93.7 90 P2/m
atom    x  y    z Biso
Mn1    .5 .5    0   .8
Mn2  .764  0 .002   .8
Mn3     0  0   .5   .8
Mn4   .99 .5 .759   .8
O1    .18 .5 .116  1.0
O2   .403  0 .069  1.0
O3   .663 .5  .11  1.0
O4   .908  0  .15  1.0
O5   .993 .5 .472  1.0
O6   .889  0 .666  1.0
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Coronadite
Download hom/coronadite.pdf
Post J E, Bish D L
Download am/vol74/AM74_913.pdf
American Mineralogist 74 (1989) 913-917
Rietveld refinement of the coronadite structure
sample from Morocco
_database_code_amcsd 0001262
9.938 2.8678 9.834 90 90.39 90 I2/m
atom    x    y    z  occ
Mn1  .852    0 .333
Mn2  .333    0 .156
Pb      0 .214    0 .268
O1   .637    0 .294
O2   .657    0 .051
O3   .284    0 .327
O4   .034    0 .329
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Coronadite
Download hom/coronadite.pdf
Post J E, Bish D L
Download am/vol74/AM74_913.pdf
American Mineralogist 74 (1989) 913-917
Rietveld refinement of the coronadite structure
sample from Broken Hill
_database_code_amcsd 0001263
9.913 2.8652 9.843 90 90.20 90 I2/m
atom    x    y    z occ
Mn1  .837    0 .327
Mn2  .338    0 .138
Pb      0 .214    0 .35
O1   .639    0 .311
O2   .636    0 .042
O3   .286    0 .336
O4   .045    0 .323
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Clinoptilolite-Ca
 
Smyth J R, Spaid A T, Bish D L
Download am/vol75/AM75_522.pdf
American Mineralogist 75 (1990) 522-528
Crystal structures of a natural and a Cs-exchanged clinoptilolite
natural sample
_database_code_amcsd 0001304
17.633 17.941 7.400 90 116.39 90 C2/m
atom     x     y     z occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Si1  .1789 .1705 .0953 .87 .00062 .00104  .0070 -.00004 .00063 .00018
Al1  .1789 .1705 .0953 .13 .00062 .00104  .0070 -.00004 .00063 .00018
Si2  .2131 .4104 .5030 .67 .00092 .00072  .0081  .00006 .00087 .00003
Al2  .2131 .4104 .5030 .33 .00092 .00072  .0081  .00006 .00087 .00003
Si3  .2080 .1907 .7152 .90 .00087 .00093  .0067  .00002 .00081 .00007
Al3  .2080 .1907 .7152 .10 .00087 .00093  .0067  .00002 .00081 .00007
Si4  .0654 .2989 .4129 .92 .00065 .00103  .0071  .00000 .00066  .0001
Al4  .0654 .2989 .4129 .08 .00065 .00103  .0071  .00000 .00066  .0001
Si5      0 .2160     0 .91 .00045 .00116  .0072       0  .0003      0
Al5      0 .2160     0 .09 .00045 .00116  .0072       0  .0003      0
Na1  .1478     0 .6661  .5  .0075  .0027  .0320       0  .0052      0
Ca1  .1478     0 .6661  .5  .0075  .0027  .0320       0  .0052      0
Na2  .0404    .5 .2167 .39  .0015  .0022  .0293       0 -.0004      0
Ca2  .0404    .5 .2167 .39  .0015  .0022  .0293       0 -.0004      0
K3   .2344    .5 .0252 .64  .0116  .0037  .0780       0  .0218      0
O1   .1973    .5 .4571      .0029  .0008  .0180       0  .0018      0
O2   .2320 .1212 .6138      .0022  .0020  .0159  -.0003  .0033 -.0019
O3   .1835 .1565 .8859      .0029  .0021  .0138  -.0003  .0029 -.0001
O4   .2356 .1065 .2518      .0022  .0018  .0146   .0007  .0024  .0004
O5       0 .3245    .5      .0026  .0024  .0212       0  .0048      0
O6   .0811 .1614 .0570      .0009  .0015  .0187  -.0001  .0017 -.0001
O7   .1274 .2343 .5484      .0025  .0025  .0163   .0007  .0001  .0015
O8   .0110 .2682 .1857      .0017  .0026  .0148   .0002  .0015 -.0017
O9   .2119 .2534 .1830      .0015  .0015  .0199  -.0005  .0023 -.0014
O10  .1174 .3723 .4079      .0016  .0016  .0200  -.0005  .0026 -.0002
Wat2 .0798     0 .8531 .98  .0158  .0105  .2570       0 -.0037      0
Wat3 .0798 .4190 .9655 .89  .0060  .0045  .0385  -.0007 -.0006  .0032
Wat4     0    .5    .5      .0058  .0035  .0562       0  .0082      0
Wat5 .0202 .0901  .525 .36  .0042  .0067  .1480  -.0022 -.0008  .0126
Wat6 .0865     0 .2654 .81  .0085  .0090  .1010       0  .0159      0
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Clinoptilolite-(Cs)
 
Smyth J R, Spaid A T, Bish D L
Download am/vol75/AM75_522.pdf
American Mineralogist 75 (1990) 522-528
Crystal structures of a natural and a Cs-exchanged clinoptilolite
Cs-exchanged sample
_database_code_amcsd 0001305
17.692 17.945 7.404 90 116.4 90 C2/m
atom      x     y      z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si1   .1781 .1699  .0937  .88      0.0005 0.0013 0.0038  .0000  .0005  .0003
Al1   .1781 .1699  .0937  .12      0.0005 0.0013 0.0038  .0000  .0005  .0003
Si2   .2139 .4107  .5069  .71      0.0009 0.0008 0.0058  .0000  .0009  .0001
Al2   .2139 .4107  .5069  .29      0.0009 0.0008 0.0058  .0000  .0009  .0001
Si3   .2096 .1903  .7167  .90      0.0009 0.0010 0.0046  .0001  .0005  .0003
Al3   .2096 .1903  .7167  .10      0.0009 0.0010 0.0046  .0001  .0005  .0003
Si4   .0674 .2976  .4183  .92      0.0008 0.0011 0.0046 -.0001  .0005  .0001
Al4   .0674 .2976  .4183  .08      0.0008 0.0011 0.0003 -.0001  .0005  .0001
Si5       0 .2179      0  .99      0.0006 0.0011 0.0049      0  .0002      0
Al5       0 .2179      0  .01      0.0006 0.0011 0.0049      0  .0002      0
O1    .1965    .5  .4622           0.0028 0.0009 0.0121      0  .0006      0
O2    .2359 .1210  .6183           0.0032 0.0020 0.0156 -.0005  .0037 -.0016
O3    .1867 .1553  .8885           0.0032 0.0022 0.0133  .0000  .0033  .0000
O4    .2298 .1048  .2501           0.0027 0.0022 0.0122  .0006  .0017  .0009
O5        0 .3209     .5           0.0034 0.0029 0.0203      0  .0055      0
O6    .0790 .1639  .0456           0.0013 0.0017 0.0158  .0002  .0025 -.0002
O7    .1272 .2304  .5487           0.0026 0.0022 0.0174  .0010  .0002  .0031
O8    .0157 .2707  .1868           0.0027 0.0026 0.0088  .0004  .0009 -.0016
O9    .2131 .2516  .1843           0.0021 0.0019 0.0186 -.0005  .0026 -.0015
O10   .1199 .3717  .4279           0.0021 0.0020 0.0211 -.0008  .0031 -.0002
Cs1   .0283     0  .1274 .179      0.0196 0.0007 0.1800      0  .0510      0
Cs2  -.0116    .5   .474 .217      0.0003 0.0017 0.0330      0  .0020      0
Cs3   .1913    .5 -.0327 .088      0.0071 0.0107 0.0750      0 -.0010      0
Cs4   .0593     0  .2521 .184      0.0068 0.0072 0.0580      0  .0090      0
Cs5   .2829     0  .9799 .327      0.0164 0.0013 0.0380      0  .0210      0
Wat1  .3809    .5  .3011           0.0185 0.0035 0.1750      0 -.0250      0
Wat2  .4229 .0771  .0379           0.0125 0.0070 0.0563 -.0016 -.0070  .0016
Wat3  .5412     0  .2141  .64  .89
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Sillimanite
Download hom/sillimanite.pdf
Bish D L, Burnham C W
Download am/vol77/AM77_374.pdf
American Mineralogist 77 (1992) 374-379
Rietveld refinement of the crystal structure of fibrolitic sillimanite using
neutron powder diffraction data
_database_code_amcsd 0001446
7.4841 7.6720 5.7707 90 90 90 Pbnm
atom     x     y     z occ   Uiso
Al1      0     0     0     0.0021
Al2  .1428 .3433   .25 .91 0.0031
Si2  .1428 .3433   .25 .09 0.0031
Si3  .1524 .3412   .75 .91 0.0028
Al3  .1524 .3412   .75 .09 0.0028
OA   .3607 .4069   .75     0.0017
OB   .3554 .4361   .25     0.0023
OC   .4783 .0035   .75     0.0087
OD   .1256 .2222 .5131     0.0033
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Laumontite
Download hom/laumontite.pdf
Fridriksson T, Bish D L, Bird D K
Download am/vol88/AM88_277.pdf
American Mineralogist 88 (2003) 277-287
Hydrogen-bonded water in laumontite I: X-ray powder diffraction
study of water site occupancy and structural changes in laumontite
during room-temperature isothermal hydration/dehydration
Sample: P = 0.11 mbar PH2O
_database_code_amcsd 0002978
14.70542 13.07118 7.45156 90 112.121 90 C2/m
atom      x      y      z  occ   Uiso
Si1  .23740 .38250 .15688      .00108
Si2  .07813 .38454 .31593      .00125
Al   .13040 .30946 .72981       .0004
O1   .25780    .50  .2346       .0038
O2   .21509 .37643  .9277       .0038
O3   .14697 .38502  .5461       .0038
O4   .14338 .34208  .1982       .0038
O5   .33276 .31728  .2794       .0038
O6   .04374    .50  .2497       .0038
O7   .01177 .30891  .7235       .0038
Ca   .27328    .50 .75034       .0069
Wat1   .025    .17    .00 .030  .0192
Wat2 .41694 .47696  .0589  .50  .0192
Wat5    .50  .4378    .50 .066  .0317
Wat8 .11752 .12007  .3205       .0317
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Laumontite
Download hom/laumontite.pdf
Fridriksson T, Bish D L, Bird D K
Download am/vol88/AM88_277.pdf
American Mineralogist 88 (2003) 277-287
Hydrogen-bonded water in laumontite I: X-ray powder diffraction
study of water site occupancy and structural changes in laumontite
during room-temperature isothermal hydration/dehydration
Sample: P = 16.4 mbar PH2O
_database_code_amcsd 0002979
14.74716 13.06601 7.55735 90 112.0399 90 C2/m
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Si1  .23817 .38214 .15752       .0047
Si2  .08328 .38332 .32681       .0038
Al   .12850 .31001 .73388       .0046
O1   .26062    .50  .2272       .0077
O2   .20980 .37876  .9291       .0077
O3   .14738 .38453  .5544       .0077
O4   .14923 .34054  .2133       .0077
O5   .33694 .31729  .2700       .0077
O6   .05190    .50  .2621       .0077
O7   .00863 .30915  .7201       .0077
Ca   .27194    .50 .75867       .0126
Wat1   .025    .17    .00 .011  .0469
Wat2 .41577 .46147  .0573  .50  .0469
Wat5    .50 .43509    .50  .50  .0557
Wat8 .11622 .11218  .3000              .0339   .091   .226   .008   .047  -.091
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Laumontite
Download hom/laumontite.pdf
Fridriksson T, Bish D L, Bird D K
Download am/vol88/AM88_277.pdf
American Mineralogist 88 (2003) 277-287
Hydrogen-bonded water in laumontite I: X-ray powder diffraction
study of water site occupancy and structural changes in laumontite
during room-temperature isothermal hydration/dehydration
Sample: P = P = 37.6 mbar PH2O
_database_code_amcsd 0002980
14.8786 13.1708 7.5373 90 110.196 90 C2/m
atom      x      y      z  occ   Uiso
Si1  .23594 .38305  .1507      .01077
Si2  .07851 .38374  .3254      .00757
Al   .12877 .30795  .7362      .01049
O1    .2586    .50  .2202       .0107
O2    .2094  .3790  .9242       .0106
O3    .1391  .3780  .5472       .0085
O4   .14540  .3450  .2079       .0030
O5    .3292 .31594  .2616       .0055
O6    .0450    .50  .2691       .0055
O7   .01190  .3076  .7324       .0093
Ca   .26006    .50  .7353       .0144
Wat1  .0138  .1717   .021 .428  .0244
Wat2  .3972    .50  .0226       .0244
Wat5    .50  .5242    .50 .467  .0600
Wat8  .1414  .1194  .3574       .0600
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Dickite
Download hom/dickite.pdf
Dera P, Prewitt C T, Japel S, Bish D L, Johnston C T
Download am/vol88/AM88_1428.pdf
American Mineralogist 88 (2003) 1428-1435
Pressure-controlled polytypism in hydrous layered materials
Sample: Low pressure dickite at P = 0.1 MPa
_database_code_amcsd 0003170
5.161 8.960 14.459 90 96.77 90 Cc
atom      x     y      z Uiso
Si1   .0088 .4010  .0324 .012
Si2  -.0035 .0722  .0315 .010
Al1   .9126 .2523  .2233 .016
Al2   .4184 .4176  .2226 .018
O1    .9562 .2380  .9864 .017
O2    .2548 .4714  .9856 .018
O3    .7636 .5058  .9991 .017
O4    .0789 .3908  .1428 .021
O5    .0025 .0807  .1443 .012
Oh1   .5850 .2747  .1488 .022
Oh2   .2432 .2780  .2866 .018
Oh3   .2525 .8932  .2888 .015
Oh4   .3234 .5837  .2863 .021
H1     .570  .173   .152 .026
H2     .307  .260   .346 .022
H3     .250  .990   .305 .018
H4     .270  .588   .342 .026
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Dickite
Download hom/dickite.pdf
Dera P, Prewitt C T, Japel S, Bish D L, Johnston C T
Download am/vol88/AM88_1428.pdf
American Mineralogist 88 (2003) 1428-1435
Pressure-controlled polytypism in hydrous layered materials
Sample: High pressure dickite at P = 4.1 GPa
_database_code_amcsd 0003171
5.082 8.757 13.771 90 89.60 90 Cc
atom      x     y      z Uiso
Si1   .0460 .4880  .0380 .005
Si2   .0325 .1589  .0370 .005
Al1   .8790 .3352  .2330 .005
Al2   .3855 .5001  .2340 .005
O1    .9870 .3240  .9860 .000
O2    .3160 .5500 -.0090 .004
O3    .8270 .6060 -.0040 .007
O4    .0710 .4780  .1550 .008
O5    .0020 .1700  .1550 .006
Oh1   .5780 .3600  .1610 .003
Oh2   .1970 .3530  .3040 .005
Oh3   .1900 .9840  .3030 .010
Oh4   .2620 .6660  .3010 .011
H1    .4964 .2556  .1421
H2    .2349 .2821  .3511
H3    .2518 .0170  .3557
H4    .2329 .6345  .3701
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Sepiolite
Download hom/sepiolite.pdf
Post J E, Bish D L, Heaney P J
Download am/vol92/AM92_91.pdf
American Mineralogist 92 (2007) 91-97
Synchrotron powder X-ray diffraction study of the structure and dehydration
behavior of sepiolite
Sample: T = room temperature, in air
Locality: Durango, Mexico
_database_code_amcsd 0004269
13.405 27.016 5.2750 90 90 90 Pncn
atom      x     y    z occ Uiso
Mg1       0 .0297  .25     .040
Mg2       0 .0850  .75     .040
Mg3       0 .1434  .25     .040
Mg4       0 .2049  .75     .040
Si1   .2026 .0282 .586     .040
Si2   .1973 .1409 .576     .040
Si3   .2042 .1949 .070     .040
O1    .0824 .0276 .585     .035
OH2   .0805 .0854 .081     .035
O3    .0762 .1431 .597     .035
O4    .0847 .1971 .077     .035
O5     .248 .0040 .324     .035
O6    .2451 .0849 .579     .035
O7     .243 .1708 .334     .035
O8     .249 .1736 .802     .035
O9      .25   .25 .089     .035
Wat10  .088 .2596 .594     .035
Wat11  .562  .910 .988 .91  .10
Wat12   .50  .180  .25      .10
Wat13   .50  .023  .25 .43  .10
Wat14  .439  .157  .74 .33  .10
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Sepiolite
Download hom/sepiolite.pdf
Post J E, Bish D L, Heaney P J
Download am/vol92/AM92_91.pdf
American Mineralogist 92 (2007) 91-97
Synchrotron powder X-ray diffraction study of the structure and dehydration
behavior of sepiolite
Sample: T = 742 K
Locality: Durango, Mexico
_database_code_amcsd 0004270
23.446 11.352 5.2782 90 89.06 90 P2_1/n
atom      x     y    z Uiso
Mg1   .0238  .023 .244  .02
Mg2   .0862  .115 .729  .02
Mg3   .1431  .179 .244  .02
Mg4   .1942  .246 .719  .02
Si1   .0869  .833 .561  .02
Si2   .2012  .970 .539  .02
Si3   .2504  .027 .028  .02
O1    .0558  .959 .580 .025
OH2   .1024  .042 .074 .025
O3    .1664 .0903 .568 .025
O4    .2185  .153 .040 .025
O5    .0680  .744 .340 .025
O6    .1529  .870 .574 .025
O7     .235  .950 .273 .025
O8    .2387  .947 .784 .025
O9    .3172  .034 .061 .025
Wat10 .2733  .211 .512 .025
Si1b  .9668  .234 .916  .02
Si2b  .0807  .374 .894  .02
Si3b  .1278  .454 .405  .02
O1b   .0092  .124 .923  .02
OH2b  .0601  .174 .386 .025
O3b   .1172  .257 .917 .025
O4b   .1653  .336 .407 .025
O5b   .9260  .227 .166 .025
O6b   .0152  .332 .868 .025
O7b    .092  .446 .152 .025
O8b   .0798  .443 .627 .025
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Natrolite
Download hom/natrolite.pdf
Wang H, Bish D L
Download am/vol93/AM93_1191.pdf
American Mineralogist 93 (2008) 1191-1194
A PH2O-dependent structural phase transition in the zeolite natrolite
Sample: alpha1-metanatrolite
Note: T = 400 C, P = 0.15 mbar
Locality: synthetic
_database_code_amcsd 0004617
16.167 16.938 6.4380 90 90 89.680 F2
atom     x      y    z Uiso
Si11     0      0    0 .009
Si12   .25    .25  .25 .009
Si21 .1356  .2335 .619 .009
Si22 .1122 -.0197 .370 .009
Al11 .0246  .1066 .615 .009
Al12 .2685  .1398 .863 .009
Na1  .0683  .1911 .149 .051
Na2  .2912  .0793 .403 .051
O11  .0420  .0674 .860 .020
O12  .2417  .1716 .112 .020
O21  .0390  .2078 .614 .020
O22  .2096 -.0400 .359 .020
O31  .0950  .0686 .437 .020
O32  .1476  .3044 .781 .020
O41  .0736 -.0785 .543 .020
O42  .1874  .1570 .693 .020
O51  .0707 -.0381 .146 .020
O52  .1682  .2584 .393 .020
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Natrolite
Download hom/natrolite.pdf
Wang H, Bish D L
Download am/vol93/AM93_1191.pdf
American Mineralogist 93 (2008) 1191-1194
A PH2O-dependent structural phase transition in the zeolite natrolite
Sample: alpha2-metanatrolite
Note: T = 400 C, P = 0.15 mbar
Locality: synthetic
_database_code_amcsd 0004618
17.574 18.161 6.3674 90 90 90 Fdd2
atom     x     y     z occ Uiso
Si1      0     0     0     .009
Si2  .1448 .2189  .623     .009
Al   .0339 .0990  .606     .009
Na11  .005  .198  .742 .41 .051
Na12  .207  .051  .264 .59 .951
O1   .0325 .0673  .861     .020
O2   .0572 .1920  .611     .020
O3   .1020 .0513  .468     .020
O4   .1939 .1602  .757     .020
O5   .1798 .2204  .389     .020
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Sanderite
 
Ma H, Bish D L, Wang H W, Chipera S J
Download am/vol94/AM94_622.pdf
American Mineralogist 94 (2009) 622-625
Determination of the crystal structure of sanderite, MgSO4*2H2O,
by X-ray powder diffraction and the charge flipping method
Locality: synthetic
Note: x-coordinate of O4 changed by the author
_database_code_amcsd 0004915
8.8932 8.4881 12.4401 90 90 90 P2_12_12_1
atom      x     y     z Biso
Mg1   .7870 .4648 .2552   .8
Mg2   .2976 .5404 .4961   .8
S1    .1435 .5737 .2508   .4
S2    .6641 .5816 .4898   .4
O1    .1492 .7382 .2126  1.2
O2    .2656 .5499 .3322  1.2
O3    .1676 .4614 .1597  1.2
O4   -.0012 .5415 .3076  1.2
O5    .7345 .4598 .4171  1.2
O6    .7578 .7231 .4804  1.2
O7    .6596 .5135 .5978  1.2
O8    .5089 .6171 .4561  1.2
Wat1  .5628 .4006 .2188  1.2
Wat2  .7150 .6989 .2377  1.2
Wat3  .3569 .3027 .4753  1.2
Wat4  .0691 .4779 .5115  1.2
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Na2Mg(SO4)2*16H2O
 
Leftwich K, Bish D L, Chen C H
 
American Mineralogist 98 (2013) 1772-1778
Crystal structure and hydration/dehydration behavior of Na2Mg(SO4)2*16H2O:
A new hydrate phase observed under Mars-relevant conditions
Locality: synthetic
_database_code_amcsd 0020105
6.559 6.628 14.441 87.46 79.68 65.85 P-1
atom      x     y      z Uiso
Na    .2484 .9483 .04994 .017
Mg        0     0     .5 .014
S     .7611 .6075 .25526 .012
O1    .7023 .8471  .2467 .017
O2    .6359 .5698  .3449 .018
O3    .0080 .4899  .2537 .017
O4    .6996 .5250  .1757 .019
O5    .3213 .9745  .4464 .019
O6   -.0307 .9505  .3623 .021
O7    .1216 .6675  .5202 .019
O8    .2930 .5923  .1141 .019
O9    .3324 .2516 -.0048 .021
O10   .1614 .9057 -.1004 .019
O11   .2517 .0390  .2102 .019
O12   .3352 .3641  .3709 .022
H1     .288  .351  -.057  .05
H2     .398  .994   .230  .05
H3     .202  .603   .572  .05
H4     .204  .989  -.151  .05
H5     .446  .844   .415  .05
H6     .425  .562   .142  .05
H7     .286  .377   .039  .05
H8    -.154  .948   .335  .05
H9     .457  .409   .347  .05
H10    .224  .428   .331  .05
H11    .347  .100   .419  .05
H12    .070  .966   .308  .05
H13    .188  .581   .167  .05
H14    .202  .564   .467  .05
H15    .175  .198   .224  .05
H16    .198  .767  -.131  .05
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MgSO4*2.5H2O
 
Ma H, Bish D L, Wang H W, Chipera S J
Download am/vol94/AM94_1071.pdf
American Mineralogist 94 (2009) 1071-1074
Structure determination of the 2.5 hydrate MgSO4 phase by simulated annealing
Locality: synthetic
_database_code_amcsd 0004970
18.8636 12.3391 8.9957 90 94.568 90 C2/c
atom     x     y     z Biso
Mg1  .3663 .6193 .4811   .8
Mg2  .3977 .1199 .4053   .8
S1   .3361 .3743 .3426   .4
S2   .5733 .1307 .4527   .4
O1   .3590 .4565 .4505  1.2
O2   .3332 .4139 .1879  1.2
O3   .2654 .3307 .3691  1.2
O4   .3839 .2801 .3520  1.2
O5   .6258 .2157 .5059  1.2
O6   .5012 .1762 .4458  1.2
O7   .5814 .0429 .5619  1.2
O8   .5897 .0789 .3144  1.2
Wat1 .4736 .6027 .5573  1.5
Wat2 .3919 .6347 .2593  1.5
Wat3 .2592 .6438 .4233  1.5
Wat4 .2882 .0798 .3748  1.5
Wat5 .3843 .1497 .6302  1.5
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Kaolinite
Download hom/kaolinite.pdf
Bish D L, Von Dreele R B
 
Clays and Clay Minerals 37 (1989) 289-296
Rietveld refinement of non-hydrogen atomic positions in kaolinite
Locality: Keokuk, Iowa, USA
Note: clay
_database_code_amcsd 0012232
5.1554 8.9448 7.4048 91.700 104.862 89.822 C1
atom     x     y     z
Al1  .2971 .4957 .4721
Al2  .7926 .3300 .4699
Si1  .9942 .3393 .0909
Si2  .5064 .1665 .0913
O1   .0501 .3539 .3170
O2   .1214 .6604 .3175
O3       0    .5     0
O4   .2085 .2305 .0247
O5   .2012 .7657 .0032
OH1  .0510 .9698 .3220
OH2  .9649 .1665 .6051
OH3  .0348 .4769 .6080
OH4  .0334 .8570 .6094
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Chamosite
Download hom/chamosite.pdf
Walker J R, Bish D L
 
Clays and Clay Minerals 40 (1992) 319-322
Application of Rietveld refinement techniques to a disordered IIb Mg-chamosite
Locality: Lebanon, New Hampshire, USA
_database_code_amcsd 0012235
5.36982 9.3031 14.2610 90.315 97.234 90.022 C-1
atom     x     y     z  occ Uiso
MgM1     0     0     0 .538 .002
FeM1     0     0     0 .462 .002
MgM2 .0141 .3348 .0027 .496 .002
FeM2 .0141 .3348 .0027 .504 .002
MgM3 .0032 .1683 .5004 .494 .002
FeM3 .0032 .1683 .5004 .506 .002
AlM4     0    .5    .5      .003
SiT1   .24  .170 .1941  .95 .001
AlT1   .24  .170 .1941  .05 .001
SiT2   .73  .998 .1945  .95 .001
AlT2   .73  .998 .1945  .05 .001
O1    .191 .1635 .0789      .011
O2    .705  .998 .0756      .011
O3    .231  .336 .2374      .011
O4    .528  .118 .2302      .011
OH5   .018  .061 .2306      .011
OH6   .689 .3312 .0742      .011
OH7   .144 .9990 .4300      .011
OH8   .143 .3361 .4286      .011
OH9   .643 .1627 .4311      .011
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Dickite
Download hom/dickite.pdf
Bish D L, Johnston C T
 
Clays and Clay Minerals 41 (1993) 297-304
Rietveld refinement and Fourier-transform infrared spectroscopic
study of the dickite structure at low temperature
Locality: St. Claire, Pennsylvania, USA
Note: Sample at T = 12 K
_database_code_amcsd 0012236
5.1474 8.9386 14.390 90 96.483 90 Cc
atom     x     y     z  Uiso
Si1  .0126 .3992 .0398 .0003
Si2  .9977 .0692 .0403 .0003
Al1  .9127 .2489 .2283 .0027
Al2  .4133 .4149 .2276 .0027
O1   .9550 .2352 .9938 .0015
O2   .2577 .4695 .9932 .0015
O3   .7663 .5054 .0086 .0015
O4   .0786 .3880 .1516 .0015
O5   .0052 .0790 .1523 .0015
Oh6  .5814 .2722 .1564 .0032
Oh7  .2442 .2761 .2976 .0032
Oh8  .2447 .8914 .2990 .0032
Oh9  .3191 .5813 .2974 .0032
H1   .4795 .1848 .1549 .0184
H2   .2957 .2558 .3627 .0141
H3    .326 .9456 .3515  .023
H4   .2891 .5813 .3605  .019
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Kaolinite
Download hom/kaolinite.pdf
Bish D L
 
Clays and Clay Minerals 41 (1993) 738-744
Rietveld refinement of the kaolinite structure at 1.5 K
Note: sample at T = 1.5 K
Locality: Keokuk, Iowa, USA
_database_code_amcsd 0012237
5.1535 8.9419 7.3906 91.926 105.046 89.797 C1
atom    x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Al1  .289 .4966  .466 .040
Al2  .793 .3288  .465 .040
Si1  .989 .3395 .0906 .042
Si2  .507 .1665 .0938 .042
O1   .049 .3482 .3168 .044
O2   .113 .6599 .3188 .044
O3      0    .5     0 .044
O4   .204 .2291  .030 .044
O5   .197 .7641  .001 .044
Oh1  .050 .9710  .325 .039
Oh2  .960 .1658  .607 .039
Oh3  .037 .4726 .6046 .039
Oh4  .038 .8582  .609 .039
H1   .145 .0651  .326 .073   .033   .050    .11   .019   .033   .006
H2   .063 .1638  .739 .047   .084   .051  -.008  -.011  -.010  -.014
H3   .036 .5057  .732 .056   .066   .080   .028   .025   .016   .003
H4   .534 .3154  .728 .049   .067   .093  -.024   .000  -.006   .025
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