|
Liebenbergite |
 |
Bish D L |
 |
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Liebenbergite |
|
Bish D L |
|
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 |
|
Post J E, Bish D L |
|
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 |
|
Post J E, Bish D L |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Todorokite |
|
Post J E, Bish D L |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Coronadite |
|
Post J E, Bish D L |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coronadite |
|
Post J E, Bish D L |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Clinoptilolite-Ca |
| |
Smyth J R, Spaid A T, Bish D L |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Clinoptilolite-(Cs) |
| |
Smyth J R, Spaid A T, Bish D L |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sillimanite |
|
Bish D L, Burnham C W |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Laumontite |
|
Fridriksson T, Bish D L, Bird D K |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Laumontite |
|
Fridriksson T, Bish D L, Bird D K |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Fridriksson T, Bish D L, Bird D K |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Dickite |
|
Dera P, Prewitt C T, Japel S, Bish D L, Johnston C T |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dickite |
|
Dera P, Prewitt C T, Japel S, Bish D L, Johnston C T |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Sepiolite |
|
Post J E, Bish D L, Heaney P J |
|
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 |
|
Post J E, Bish D L, Heaney P J |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Natrolite |
|
Wang H, Bish D L |
| |
American Mineralogist 93 (2008) 1191-1194 |
|
A PH2O-dependent structural phase transition in the zeolite natrolite |
|
Sample: alpha1-metanatrolite at 400 C, 0.15 mbar |
|
_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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Wang H, Bish D L |
| |
American Mineralogist 93 (2008) 1191-1194 |
|
A PH2O-dependent structural phase transition in the zeolite natrolite |
|
Sample: alpha2-metanatrolite at 400 C, 0.15 mbar |
|
_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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sanderite |
| |
Ma H, Bish D L, Wang H W, Chipera S J |
| |
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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View JMOL 3-D Structure
|
| |
|
MgSO4*2.5H2O |
| |
Ma H, Bish D L, Wang H W, Chipera S J |
| |
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 |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chamosite |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dickite |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kaolinite |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2YCu3O6.9 |
| |
Williams A, Kwei G, Dreele R, Larson A, Raistrick I, Bish D |
| |
Physical Review B - Condensed Matter 37 (1988) 7960-7962 |
|
Joint X-ray and neutron refinement of the structure of superconducting |
|
YBa2Cu3O7-x: precision structure, anisotropic thermal parameters, |
|
strain and cation disorder |
|
_cod_database_code 1000030 |
|
_database_code_amcsd 0015238 |
|
3.82030 3.88548 11.68349 90 90 90 Pmmm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Y .5 .5 .5 .0085 .0106 .0085 0 0 0 |
|
Ba .5 .5 .18393 .0078 .0096 .0198 0 0 0 |
|
Cu1 0 0 0 .0080 .0115 .0150 0 0 0 |
|
Cu2 0 0 .35501 .0033 .0036 .0207 0 0 0 |
|
O1 0 .5 0 .91 .0161 .0104 .0080 0 0 0 |
|
O2 .5 0 .37819 .0039 .0068 .0203 0 0 0 |
|
O3 0 .5 .37693 .0109 .0084 .0056 0 0 0 |
|
O4 0 0 .15840 .0162 .0123 .0097 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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