American Mineralogist Crystal Structure Database

133 matching records for this search.

Lawsonite
Download hom/lawsonite.pdf
Comodi P, Zanazzi P F
Download am/vol81/AM81_833.pdf
American Mineralogist 81 (1996) 833-841
Effects of temperature and pressure on the structure of lawsonite
P = 0.001 kbar, T = 23 C
_database_code_amcsd 0001800
8.797 5.852 13.126 90 90 90 Ccmm
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .3331     0   .25       .0124  .0098  .0084      0      0      0
Al     .25   .25     0       .0060  .0059  .0058  .0002 -.0003 -.0004
Si   .9805     0 .1330       .0053  .0062  .0051      0  .0000      0
O1   .0496     0   .25       .0086  .0146  .0051      0      0      0
O2   .3788 .2727 .1170       .0095  .0085  .0086  .0014 -.0019 -.0021
O3   .1375     0 .0651       .0072  .0082  .0066      0  .0011      0
O4   .6394     0 .0478       .0079  .0090  .0120      0  .0025      0
O5   .6092     0   .25       .0145   .039  .0112      0      0      0
HW    .668     0  .301  .09
H     .556     0  .058  .11
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Comodi P, Zanazzi P F
Download am/vol81/AM81_833.pdf
American Mineralogist 81 (1996) 833-841
Effects of temperature and pressure on the structure of lawsonite
P = 0.5 kbar, T = 23 C
_database_code_amcsd 0001801
8.789 5.843 13.127 90 90 90 Ccmm
atom     x     y     z  Uiso
Ca   .3330     0   .25 .0102
Al     .25   .25     0 .0058
Si   .9802     0 .1329 .0057
O1   .0499     0   .25 .0075
O2   .3797 .2722 .1173 .0090
O3   .1378     0 .0646 .0072
O4   .6385     0 .0481 .0103
O5   .6094     0   .25  .017
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Comodi P, Zanazzi P F
Download am/vol81/AM81_833.pdf
American Mineralogist 81 (1996) 833-841
Effects of temperature and pressure on the structure of lawsonite
P = 28.7 kbar, T = 23 C
_database_code_amcsd 0001802
8.717 5.805 13.036 90 90 90 Ccmm
atom     x     y     z  Uiso
Ca   .3322     0   .25 .0122
Al     .25   .25     0 .0073
Si   .9797     0 .1334 .0084
O1    .051     0   .25 .0054
O2   .3776  .273 .1179  .011
O3   .1370     0 .0644  .012
O4   .6358     0 .0475 .0120
O5    .610     0   .25  .019
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Comodi P, Zanazzi P F
Download am/vol81/AM81_833.pdf
American Mineralogist 81 (1996) 833-841
Effects of temperature and pressure on the structure of lawsonite
P = 0.001 kbar, T = 444 C
_database_code_amcsd 0001803
8.852 5.882 13.194 90 90 90 Ccmm
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .3327     0   .25        .026   .019   .018      0      0      0
Al     .25   .25     0       .0116   .008   .010  .0004 -.0019 -.0011
Si   .9798     0 .1330       .0099  .0087  .0084      0  .0003      0
O1   .0467     0   .25        .027   .027   .004      0      0      0
O2   .3796 .2728 .1167        .016   .010   .017   .001  -.005  -.004
O3   .1374     0 .0659        .012   .015   .011      0   .000      0
O4   .6406     0 .0474        .008   .010   .019      0  .0031      0
O5    .611     0   .25        .039   .066   .020      0      0      0
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Comodi P, Zanazzi P F
Download am/vol81/AM81_833.pdf
American Mineralogist 81 (1996) 833-841
Effects of temperature and pressure on the structure of lawsonite
P = 0.001 kbar, T = 538 C
_database_code_amcsd 0001804
8.860 5.888 13.201 90 90 90 Ccmm
atom     x     y     z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca   .3326     0   .25        .031   .025   .036      0      0      0
Al     .25   .25     0        .014   .010   .027  .0000 -.0024 -.0019
Si   .9799     0 .1329       .0111  .0110   .024      0  .0000      0
O1    .046     0   .25        .031   .031   .017      0      0      0
O2   .3793 .2736 .1168        .020   .015   .032   .000  -.005  -.004
O3   .1373     0 .0658        .014   .019   .028      0   .000      0
O4   .6396     0 .0466        .014   .013   .034      0  .0074      0
O5    .613     0   .25        .046   .079   .035      0      0      0
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinozoisite
Download hom/clinozoisite.pdf
Comodi P, Zanazzi P F
Download am/vol82/AM82_61.pdf
American Mineralogist 82 (1997) 61-68
The pressure behavior of clinozoisite and zoisite: An X-ray
diffraction study
Sample: at room pressure
_database_code_amcsd 0001855
8.870 5.592 10.144 90 115.4 90 P2_1/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)
Ca1  .7606   .75 .1546           .0103  .0088  .0079      0  .0056      0
Ca2  .6068   .75 .4235           .0098  .0146  .0070      0  .0030      0
Si1  .3385   .75 .0481           .0040  .0045  .0041      0  .0011      0
Si2  .6791   .25 .2752           .0046  .0047  .0040      0  .0010      0
Si3  .1826   .75 .3164           .0045  .0048  .0036      0  .0015      0
Al1      0     0     0           .0050  .0042  .0047 -.0002  .0009 -.0004
Al2      0     0    .5           .0050  .0041  .0051  .0001  .0011  .0000
Al3  .2893   .25 .2239 .79       .0043  .0065  .0055      0  .0011      0
Fe3  .2893   .25 .2239 .21       .0043  .0065  .0055      0  .0011      0
O1   .2344 .9964 .0446           .0058  .0065  .0097  .0012  .0030  .0009
O2   .3011 .9852 .3522           .0084  .0079  .0066 -.0025  .0034 -.0014
O3   .7893 .0129 .3454           .0064  .0048  .0094  .0005 -.0012 -.0003
O4   .0543   .25 .1316           .0066  .0050  .0049      0  .0017      0
O5   .0396   .75 .1432           .0068  .0059  .0043      0  .0019      0
O6   .0610   .75 .4015           .0081  .0056  .0066      0  .0048      0
O7   .5167   .75 .1782           .0060  .0114  .0072      0  .0006      0
O8   .5122   .25 .2976           .0098  .0133  .0139      0  .0084      0
O9   .6384   .25 .1033           .0236  .0209  .0080      0  .0104      0
O10  .0770   .25 .4246           .0078  .0064  .0054      0  .0038      0
H     .053   .25  .351     .050
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinozoisite
Download hom/clinozoisite.pdf
Comodi P, Zanazzi P F
Download am/vol82/AM82_61.pdf
American Mineralogist 82 (1997) 61-68
The pressure behavior of clinozoisite and zoisite: An X-ray
diffraction study
Sample: P = 0.5 kbar
_database_code_amcsd 0001856
8.874 5.593 10.139 90 115.4 90 P2_1/m
atom     x     y     z occ  Uiso
Ca1  .7604   .75 .1542     .0098
Ca2  .6072   .75 .4236     .0136
Si1  .3388   .75 .0481     .0057
Si2  .6788   .25 .2753     .0058
Si3  .1814   .75 .3155     .0055
Al1      0     0     0     .0057
Al2      0     0    .5     .0055
Al3  .2891   .25 .2227 .79 .0074
Fe3  .2891   .25 .2227 .21 .0074
O1    .233 .9953  .042      .008
O2    .304 .9840  .355      .008
O3    .790 .0128  .346      .010
O4    .052   .25  .130      .007
O5    .037   .75  .140      .009
O6    .062   .75  .403      .005
O7    .519   .75  .181      .012
O8    .513   .25  .299      .010
O9    .640   .25  .106      .019
O10   .079   .25  .426      .008
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinozoisite
Download hom/clinozoisite.pdf
Comodi P, Zanazzi P F
Download am/vol82/AM82_61.pdf
American Mineralogist 82 (1997) 61-68
The pressure behavior of clinozoisite and zoisite: An X-ray
diffraction study
Sample: P = 19.4 kbar
_database_code_amcsd 0001857
8.840 5.566 10.070 90 115.5 90 P2_1/m
atom     x     y     z occ  Uiso
Ca1  .7611   .75 .1554     .0081
Ca2  .6069   .75 .4255     .0110
Si1  .3398   .75 .0482     .0048
Si2  .6797   .25 .2755     .0065
Si3  .1821   .75 .3164     .0042
Al1      0     0     0     .0060
Al2      0     0    .5     .0058
Al3  .2904   .25 .2243 .79 .0062
Fe3  .2904   .25 .2243 .21 .0062
O1   .2353 .9977  .045      .006
O2    .304 .9863  .355      .008
O3    .790 .0128  .347      .009
O4    .052   .25  .130      .006
O5    .039   .75  .142      .005
O6    .063   .75  .404      .008
O7    .519   .75  .181      .009
O8    .513   .25  .300      .007
O9    .634   .25  .100      .018
O10   .078   .25  .425      .004
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinozoisite
Download hom/clinozoisite.pdf
Comodi P, Zanazzi P F
Download am/vol82/AM82_61.pdf
American Mineralogist 82 (1997) 61-68
The pressure behavior of clinozoisite and zoisite: An X-ray
diffraction study
Sample: P = 42 kbar
_database_code_amcsd 0001858
8.793 5.526 9.996 90 115.3 90 P2_1/m
atom     x     y     z occ  Uiso
Ca1  .7592   .75 .1529     .0101
Ca2  .6048   .75 .4276     .0097
Si1  .3410   .75 .0508     .0049
Si2  .6800   .25 .2751     .0071
Si3  .1837   .75 .3170     .0048
Al1      0     0     0      .006
Al2      0     0    .5      .005
Al3  .2913   .25 .2237 .79 .0019
Fe3  .2913   .25 .2237 .21 .0019
O1   .2354  .998 .0455      .007
O2   .3037  .985 .3532      .004
O3   .7911  .014 .3439      .014
O4    .053   .25  .135      .006
O5    .039   .75  .142      .003
O6    .063   .75  .404      .007
O7    .516   .75  .182      .007
O8    .516   .25  .306      .013
O9    .631   .25  .100      .015
O10   .078   .25  .422      .012
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Zoisite
Download hom/zoisite.pdf
Comodi P, Zanazzi P F
Download am/vol82/AM82_61.pdf
American Mineralogist 82 (1997) 61-68
The pressure behavior of clinozoisite and zoisite: An X-ray
diffraction study
Sample: P = .001 kbar, room conditions
_database_code_amcsd 0001859
16.212 5.555 10.034 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)
Ca1  .3668    .25 .4373           .0074  .0098  .0069      0  .0009      0
Ca2  .4518    .25 .1150           .0125  .0110  .0077      0 -.0001      0
Si1  .0813    .25 .1055           .0039  .0043  .0053      0 -.0006      0
Si2  .4105    .75 .2824           .0044  .0049  .0051      0 -.0003      0
Si3  .1600    .25 .4357           .0049  .0043  .0047      0  .0005      0
Al1  .2497  .9970 .1897           .0047  .0040  .0060 -.0001  .0002 -.0003
Al2  .1055    .75 .3004 .88       .0035  .0061  .0074      0 -.0005      0
Fe2  .1055    .75 .3004 .12       .0035  .0061  .0074      0 -.0005      0
O1   .1307 -.0006 .1453           .0059  .0055  .0107  .0003 -.0019 -.0003
O2   .1011  .0137 .4309           .0073  .0078  .0083 -.0019  .0016 -.0006
O3   .3587  .9897 .2450           .0067  .0042  .0118 -.0004 -.0017  .0001
O4   .2193    .75 .3004           .0076  .0034  .0082      0 -.0009      0
O5   .2275    .25 .3119           .0062  .0047  .0050      0  .0010      0
O6   .2718    .75 .0600           .0045  .0073  .0050      0 -.0009      0
O7   .9916    .25 .1639            .006  .0100  .0128      0  .0011      0
O8   .9960    .75 .2952            .008  .0126  .0141      0 -.0026      0
O9   .4211    .75 .4431            .019   .023  .0073      0 -.0002      0
O10  .2682    .25 .0754            .013  .0058  .0063      0  .0014      0
H     .263    .25  .976     .050
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kyanite
Download hom/kyanite.pdf
Comodi P, Zanazzi P F, Poli S, Schmidt M W
Download am/vol82/AM82_452.pdf
American Mineralogist 82 (1997) 452-459
High-pressure behavior of kyanite: Compressibility and structural deformation
Sample: P = 0.001 kbar, in air
_database_code_amcsd 0001887
7.124 7.856 5.577 89.99 101.15 105.95 P-1
atom     x     y     z  Uiso
Si1  .2963 .0649 .7067 .0040
Si2  .2910 .3318 .1892 .0038
Al1  .3254 .7042 .4582 .0047
Al2  .2974 .6988 .9505 .0046
Al3  .0997 .3861 .6405 .0045
Al4  .1120 .9174 .1648 .0047
O1   .1094 .1469 .1288 .0054
O2   .1231 .6855 .1815 .0049
O3   .2750 .4546 .9546 .0058
O4   .2832 .9356 .9357 .0056
O5   .1083 .1521 .6666 .0052
O6   .1221 .6306 .6390 .0051
O7   .2823 .4452 .4288 .0058
O8   .2914 .9469 .4659 .0058
O9   .5007 .2751 .2447 .0055
O10  .5012 .2310 .7561 .0053
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kyanite
Download hom/kyanite.pdf
Comodi P, Zanazzi P F, Poli S, Schmidt M W
Download am/vol82/AM82_452.pdf
American Mineralogist 82 (1997) 452-459
High-pressure behavior of kyanite: Compressibility and structural deformation
Sample: P = 0.1 kbar
_database_code_amcsd 0001888
7.117 7.860 5.575 90.02 101.02 106.06 P-1
atom    x     y     z  Uiso
Si1  .297 .0651 .7070 .0052
Si2  .292 .3321 .1893 .0053
Al1  .323 .7038 .4582  .006
Al2  .298 .6991 .9501 .0061
Al3  .101 .3856 .6409 .0052
Al4  .111 .9170 .1648 .0053
O1   .104  .146  .128   .01
O2   .130  .686  .184  .003
O3   .272  .454  .954  .004
O4   .282  .935  .934  .006
O5   .106  .150  .664  .004
O6   .119  .629  .637  .005
O7   .284  .445  .429  .009
O8   .292  .948  .463  .005
O9   .499  .277  .245  .008
O10  .494  .231  .753  .005
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kyanite
Download hom/kyanite.pdf
Comodi P, Zanazzi P F, Poli S, Schmidt M W
Download am/vol82/AM82_452.pdf
American Mineralogist 82 (1997) 452-459
High-pressure behavior of kyanite: Compressibility and structural deformation
Sample: P = 25.4 kbar
_database_code_amcsd 0001889
7.079 7.824 5.547 90.13 101.00 105.98 P-1
atom    x     y     z  Uiso
Si1  .298 .0660 .7073 .0025
Si2  .292 .3316 .1895 .0031
Al1  .326 .7043 .4592 .0037
Al2  .299 .6992 .9506 .0045
Al3  .103 .3866 .6403 .0036
Al4  .112 .9181 .1652 .0037
O1   .108  .148  .132  .006
O2   .129  .687  .184  .003
O3   .272  .455  .956  .004
O4   .283  .936  .936  .004
O5   .110  .151  .665  .008
O6   .118  .631  .638  .004
O7   .285  .446  .429  .004
O8   .292  .947  .465  .006
O9   .499  .275  .245  .004
O10  .498  .232  .754  .004
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kyanite
Download hom/kyanite.pdf
Comodi P, Zanazzi P F, Poli S, Schmidt M W
Download am/vol82/AM82_452.pdf
American Mineralogist 82 (1997) 452-459
High-pressure behavior of kyanite: Compressibility and structural deformation
Sample: P = 37 kbar
_database_code_amcsd 0001890
7.065 7.805 5.537 90.12 101.08 105.86 P-1
atom    x     y     z  Uiso
Si1  .299 .0660 .7080 .0034
Si2  .293 .3319 .1892 .0026
Al1  .328 .7051 .4600 .0055
Al2  .297 .6989 .9495 .0040
Al3  .102 .3867 .6409 .0041
Al4  .113 .9184 .1653 .0053
O1   .109  .148  .130  .011
O2   .128  .685  .181  .003
O3   .276  .454  .951  .005
O4   .283  .933  .935  .008
O5   .113  .152  .666  .002
O6   .115  .629  .638  .012
O7   .284  .444  .429  .012
O8   .292  .946  .465  .004
O9   .504  .275  .245  .010
O10  .499  .232  .753  .001
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kyanite
Download hom/kyanite.pdf
Comodi P, Zanazzi P F, Poli S, Schmidt M W
Download am/vol82/AM82_452.pdf
American Mineralogist 82 (1997) 452-459
High-pressure behavior of kyanite: Compressibility and structural deformation
Sample: P = 47 kbar
_database_code_amcsd 0001891
7.063 7.784 5.524 90.13 101.16 105.85 P-1
atom    x     y     z Uiso
Si1  .298 .0655 .7069 .003
Si2  .294 .3325 .1897 .003
Al1  .326  .705  .458 .006
Al2  .295 .6989  .950 .006
Al3  .102 .3879  .641 .000
Al4  .110 .9144  .163 .001
O1   .119  .150  .134 .002
O2   .116  .680  .181 .001
O3   .280  .455  .953 .002
O4   .278  .934  .937 .000
O5   .119  .155  .667 .002
O6   .121  .633  .640 .001
O7   .287  .447  .429 .000
O8   .291  .946  .462 .003
O9   .511  .273  .247 .005
O10  .511  .237  .758 .005
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Tetra-ferri-annite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C, P = .001 kbar, crystal 1
_database_code_amcsd 0002202
5.486 9.506 10.818 90 99.67 90 C2/m
atom     x     y     z occ Uiso
Cs       0    .5     0 .89 .0221
Fe1      0     0    .5     .0110
Fe2      0 .3323    .5     .0099
Si   .0797 .1666 .2384 .76 .0111
Fe   .0797 .1666 .2384 .23 .0111
Al   .0797 .1666 .2384 .01 .0111
O1   .0588     0 .1836      .029
O2   .3117 .2496 .1824      .029
O3   .1325 .1664 .3958     .0123
O4   .1322    .5 .4018      .012
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Tetra-ferri-annite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C, P = 39.4 kbar, crystal 1
_database_code_amcsd 0002203
5.444 9.439 10.185 90 100.2 90 C2/m
atom     x     y     z occ Uiso
Cs       0    .5     0 .89 .0165
Fe1      0     0    .5      .010
Fe2      0 .3327    .5     .0099
Si   .0753 .1666 .2252 .76 .0121
Fe   .0753 .1666 .2252 .23 .0121
Al   .0753 .1666 .2252 .01 .0121
O1    .061     0  .173      .034
O2    .306  .249  .169      .030
O3    .131  .167  .394      .015
O4    .131    .5  .392      .010
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Tetra-ferri-annite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C, crystal 2
_database_code_amcsd 0002204
5.480 9.498 10.820 90 99.76 90 C2/m
atom     x      y      z occ  Uiso
Cs       0     .5      0 .89 .0209
Fe1      0      0     .5     .0088
Fe2      0 .33192     .5     .0090
Si   .0796 .16662 .23820 .76 .0099
Fe   .0796 .16662 .23820 .23 .0099
Al   .0796 .16662 .23820 .01 .0099
O1   .0610      0  .1838     .0272
O2   .3119  .2501  .1844     .0287
O3   .1326  .1662  .3962     .0118
O4   .1325     .5  .4015     .0115
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View JMOL 3-D Structure (permalink)
 
Tetra-ferri-annite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 296 deg C, crystal 2
_database_code_amcsd 0002205
5.480 9.500 10.907 90 99.60 90 C2/m
atom     x     y     z occ  Uiso
Cs       0    .5     0 .89 .0410
Fe1      0     0    .5     .0195
Fe2      0 .3319    .5     .0202
Si   .0793 .1662 .2393 .76 .0184
Fe   .0793 .1662 .2393 .23 .0184
Al   .0793 .1662 .2393 .01 .0184
O1   .0615     0 .1849      .042
O2   .3146 .2503 .1864      .041
O3   .1325 .1667 .3965      .021
O4   .1325    .5 .4008      .025
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Tetra-ferri-annite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 435 deg C, crystal 2
_database_code_amcsd 0002206
5.476 9.502 10.954 90 99.54 90 C2/m
atom     x     y     z occ  Uiso
Cs       0    .5     0 .89 .0495
Fe1      0     0    .5     .0251
Fe2      0 .3326    .5     .0249
Si   .0793 .1667 .2398 .76 .0229
Fe   .0793 .1667 .2398 .23 .0229
Al   .0793 .1667 .2398 .01 .0229
O1   .0633     0 .1870      .052
O2   .3128 .2512 .1865      .047
O3   .1303 .1672 .3961      .024
O4   .1348    .5 .4016      .030
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Tetra-ferri-annite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C after heating, crystal 2
_database_code_amcsd 0002207
5.452 9.448 10.786 90 99.77 90 C2/m
atom     x     y     z occ  Uiso
Cs       0    .5     0 .89 .0243
Fe1      0     0    .5     .0148
Fe2      0 .3393    .5     .0151
Si   .0797 .1677 .2367 .76 .0142
Fe   .0797 .1677 .2367 .23 .0142
Al   .0797 .1677 .2367 .01 .0142
O1   .0588     0 .1843      .032
O2   .3130 .2483 .1812     .0324
O3   .1337 .1719 .3961     .0161
O4   .1373    .5 .4059     .0166
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Tetraferriannite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C, P = .001 kbar, crystal 1
_database_code_amcsd 0002208
5.486 9.506 10.818 90 99.67 90 C2/m
atom     x     y     z occ Uiso
Cs       0    .5     0 .89 .0221
Fe1      0     0    .5     .0110
Fe2      0 .3323    .5     .0099
Si   .0797 .1666 .2384 .76 .0111
Fe   .0797 .1666 .2384 .23 .0111
Al   .0797 .1666 .2384 .01 .0111
O1   .0588     0 .1836      .029
O2   .3117 .2496 .1824      .029
O3   .1325 .1664 .3958     .0123
O4   .1322    .5 .4018      .012
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Tetraferriannite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C, P = 39.4 kbar, crystal 1
_database_code_amcsd 0002209
5.444 9.439 10.185 90 100.2 90 C2/m
atom     x     y     z occ Uiso
Cs       0    .5     0 .89 .0165
Fe1      0     0    .5      .010
Fe2      0 .3327    .5     .0099
Si   .0753 .1666 .2252 .76 .0121
Fe   .0753 .1666 .2252 .23 .0121
Al   .0753 .1666 .2252 .01 .0121
O1    .061     0  .173      .034
O2    .306  .249  .169      .030
O3    .131  .167  .394      .015
O4    .131    .5  .392      .010
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Tetraferriannite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C, crystal 2
_database_code_amcsd 0002210
5.480 9.498 10.820 90 99.76 90 C2/m
atom     x      y      z occ  Uiso
Cs       0     .5      0 .89 .0209
Fe1      0      0     .5     .0088
Fe2      0 .33192     .5     .0090
Si   .0796 .16662 .23820 .76 .0099
Fe   .0796 .16662 .23820 .23 .0099
Al   .0796 .16662 .23820 .01 .0099
O1   .0610      0  .1838     .0272
O2   .3119  .2501  .1844     .0287
O3   .1326  .1662  .3962     .0118
O4   .1325     .5  .4015     .0115
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Tetraferriannite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 296 deg C, crystal 2
_database_code_amcsd 0002211
5.480 9.500 10.907 90 99.60 90 C2/m
atom     x     y     z occ  Uiso
Cs       0    .5     0 .89 .0410
Fe1      0     0    .5     .0195
Fe2      0 .3319    .5     .0202
Si   .0793 .1662 .2393 .76 .0184
Fe   .0793 .1662 .2393 .23 .0184
Al   .0793 .1662 .2393 .01 .0184
O1   .0615     0 .1849      .042
O2   .3146 .2503 .1864      .041
O3   .1325 .1667 .3965      .021
O4   .1325    .5 .4008      .025
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Tetraferriannite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 435 deg C, crystal 2
_database_code_amcsd 0002212
5.476 9.502 10.954 90 99.54 90 C2/m
atom     x     y     z occ  Uiso
Cs       0    .5     0 .89 .0495
Fe1      0     0    .5     .0251
Fe2      0 .3326    .5     .0249
Si   .0793 .1667 .2398 .76 .0229
Fe   .0793 .1667 .2398 .23 .0229
Al   .0793 .1667 .2398 .01 .0229
O1   .0633     0 .1870      .052
O2   .3128 .2512 .1865      .047
O3   .1303 .1672 .3961      .024
O4   .1348    .5 .4016      .030
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Tetraferriannite
 
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M
Download am/vol84/AM84_325.pdf
American Mineralogist 84 (1999) 325-332
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a
potential nuclear waste disposal phase
T = 23 deg C after heating, crystal 2
_database_code_amcsd 0002213
5.452 9.448 10.786 90 99.77 90 C2/m
atom     x     y     z occ  Uiso
Cs       0    .5     0 .89 .0243
Fe1      0     0    .5     .0148
Fe2      0 .3393    .5     .0151
Si   .0797 .1677 .2367 .76 .0142
Fe   .0797 .1677 .2367 .23 .0142
Al   .0797 .1677 .2367 .01 .0142
O1   .0588     0 .1843      .032
O2   .3130 .2483 .1812     .0324
O3   .1337 .1719 .3961     .0161
O4   .1373    .5 .4059     .0166
Download AMC data (View Text File)
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Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: room pressure
_database_code_amcsd 0002884
7.886 16.659 5.671 90 90 90 Ccmm
atom      x     y     z occ  Uiso
SiT1 .13406 .1660   .25 .94 .0072
AlT1 .13406 .1660   .25 .06 .0072
FeT2  .3925     0   .25 .84 .0173
LiT2  .3925     0   .25 .03 .0173
ZnT2  .3925     0   .25 .01 .0173
MnT2  .3925     0   .25 .01 .0173
AlM1     .5 .1752     0 .97 .0077
FeM1     .5 .1752     0 .01 .0077
MgM1     .5 .1752     0 .02 .0077
AlM2  .2633 .4105   .25 .97 .0086
FeM2  .2633 .4105   .25 .01 .0086
MgM2  .2633 .4105   .25 .02 .0086
AlM3      0     0     0 .87  .008
MgM3      0     0     0 .13  .008
FeM4     .5     0     0 .84   .02
ZnM4     .5     0     0 .01   .02
LiM4     .5     0     0 .03   .02
MnM4     .5     0     0 .01   .02
O1    .2349     0 .9658     .0105
O2    .2550 .1613 .0153     .0084
O3    .0016 .0891   .25     .0107
O4    .0213 .2492   .25     .0086
O5    .5268 .1001   .25     .0083
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Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 2.48 GPa
_database_code_amcsd 0002885
7.848 16.580 5.641 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1333 .1665   .25 .94 .0061
AlT1 .1333 .1665   .25 .06 .0061
FeT2 .3927     0   .25 .84  .021
LiT2 .3927     0   .25 .03  .021
ZnT2 .3927     0   .25 .01  .021
MnT2 .3927     0   .25 .01  .021
AlM1    .5 .1755     0 .97 .0047
FeM1    .5 .1755     0 .01 .0047
MgM1    .5 .1755     0 .02 .0047
AlM2 .2636 .4099   .25 .97  .007
FeM2 .2636 .4099   .25 .01  .007
MgM2 .2636 .4099   .25 .02  .007
AlM3     0     0     0 .87  .008
MgM3     0     0     0 .13  .008
FeM4    .5     0     0 .84  .001
ZnM4    .5     0     0 .01  .001
LiM4    .5     0     0 .03  .001
MnM4    .5     0     0 .01  .001
O1   .2342     0  .966      .009
O2   .2544 .1623  .015      .005
O3   .0021 .0892   .25      .005
O4   .0219 .2489   .25      .004
O5   .5263 .1010   .25      .006
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Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 4.15 GPa
_database_code_amcsd 0002886
7.820 16.510 5.626 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1339 .1661   .25 .94 .0071
AlT1 .1339 .1661   .25 .06 .0071
FeT2 .3925     0   .25 .84  .021
LiT2 .3925     0   .25 .03  .021
ZnT2 .3925     0   .25 .01  .021
MnT2 .3925     0   .25 .01  .021
AlM1    .5 .1757     0 .97  .006
FeM1    .5 .1757     0 .01  .006
MgM1    .5 .1757     0 .02  .006
AlM2 .2636 .4100   .25 .97  .010
FeM2 .2636 .4100   .25 .01  .010
MgM2 .2636 .4100   .25 .02  .010
AlM3     0     0     0 .87  .005
MgM3     0     0     0 .13  .005
FeM4    .5     0     0 .84  .005
ZnM4    .5     0     0 .01  .005
LiM4    .5     0     0 .03  .005
MnM4    .5     0     0 .01  .005
O1    .235     0  .968      .012
O2   .2540 .1603 .0147      .010
O3    .002 .0889   .25      .009
O4    .022 .2493   .25      .009
O5   .5276 .1006   .25      .008
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Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 5.43 GPa
_database_code_amcsd 0002887
7.814 16.480 5.617 90 90 90 Ccmm
atom     x     y     z occ Uiso
SiT1 .1342 .1667   .25 .94 .006
AlT1 .1342 .1667   .25 .06 .006
FeT2 .3926     0   .25 .84 .016
LiT2 .3926     0   .25 .03 .016
ZnT2 .3926     0   .25 .01 .016
MnT2 .3926     0   .25 .01 .016
AlM1    .5 .1757     0 .97 .008
FeM1    .5 .1757     0 .01 .008
MgM1    .5 .1757     0 .02 .008
AlM2 .2631 .4103   .25 .97 .009
FeM2 .2631 .4103   .25 .01 .009
MgM2 .2631 .4103   .25 .02 .009
AlM3     0     0     0 .87 .009
MgM3     0     0     0 .13 .009
FeM4    .5     0     0 .84  .06
ZnM4    .5     0     0 .01  .06
LiM4    .5     0     0 .03  .06
MnM4    .5     0     0 .01  .06
O1    .235     0  .968     .009
O2   .2558 .1630  .014     .003
O3    .001  .087   .25     .003
O4    .018  .247   .25     .007
O5    .527  .100   .25     .006
Download AMC data (View Text File)
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Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 6.84 GPa
_database_code_amcsd 0002888
7.792 16.465 5.599 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1335 .1668   .25 .94 .0046
AlT1 .1335 .1668   .25 .06 .0046
FeT2 .3935     0   .25 .84  .016
LiT2 .3935     0   .25 .03  .016
ZnT2 .3935     0   .25 .01  .016
MnT2 .3935     0   .25 .01  .016
AlM1    .5 .1760     0 .97  .008
FeM1    .5 .1760     0 .01  .008
MgM1    .5 .1760     0 .02  .008
AlM2 .2638 .4105   .25 .97  .009
FeM2 .2638 .4105   .25 .01  .009
MgM2 .2638 .4105   .25 .02  .009
AlM3     0     0     0 .87  .009
MgM3     0     0     0 .13  .009
FeM4    .5     0     0 .84   .04
ZnM4    .5     0     0 .01   .04
LiM4    .5     0     0 .03   .04
MnM4    .5     0     0 .01   .04
O1    .236     0  .969      .011
O2   .2552 .1629  .014      .003
O3   .0018  .087   .25      .003
O4    .016  .246   .25      .005
O5    .526  .099   .25      .004
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Staurolite
Download hom/staurolite.pdf
Comodi P, Montagnoli M, Zanazzi P F, Ballaran T B
Download am/vol87/AM87_1164.pdf
American Mineralogist 87 (2002) 1164-1171
Isothermal compression of staurolite: A single-crystal study
Sample: P = 8.74 GPa
_database_code_amcsd 0002889
7.779 16.416 5.586 90 90 90 Ccmm
atom     x     y     z occ  Uiso
SiT1 .1336 .1665   .25 .94 .0069
AlT1 .1336 .1665   .25 .06 .0069
FeT2 .3935     0   .25 .84  .018
LiT2 .3935     0   .25 .03  .018
ZnT2 .3935     0   .25 .01  .018
MnT2 .3935     0   .25 .01  .018
AlM1    .5 .1752     0 .97  .009
FeM1    .5 .1752     0 .01  .009
MgM1    .5 .1752     0 .02  .009
AlM2 .2637 .4098   .25 .97 .0089
FeM2 .2637 .4098   .25 .01 .0089
MgM2 .2637 .4098   .25 .02 .0089
AlM3     0     0     0 .87  .006
MgM3     0     0     0 .13  .006
FeM4    .5     0     0 .84  .001
ZnM4    .5     0     0 .01  .001
LiM4    .5     0     0 .03  .001
MnM4    .5     0     0 .01  .001
O1    .238     0  .970      .009
O2   .2546 .1614 .0137      .007
O3   .0019 .0870   .25      .003
O4    .017 .2472   .25      .009
O5   .5237  .098   .25      .007
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 0.0001 GPa in air
_database_code_amcsd 0003529
9.5909 9.5909 6.5339 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0 .64292 .79 .01583
Ba2       .5     .0  .5938 .15  .0138
SiT1      .0     .0     .0 .60 .00933
AlT1      .0     .0     .0 .40 .00933
SiT2 -.17347 .09318 .38107 .61 .00934
AlT2 -.17347 .09318 .38107 .39 .00934
O1    .17297 .32703 .62436     .01337
O23  -.04481 .19643 .46501     .01664
O45  -.13667 .03769 .14424     .01659
Wat1  .17659 .32341  .1461 .79  .0310
Wat2  .37786 .12214 -.0251 .98  .0581
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 0.0001 GPa in diamond cell
_database_code_amcsd 0003530
9.5909 9.5909 6.5339 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0  .6448 .76  .0193
Ba2       .5     .0  .5938 .15  .0269
SiT1      .0     .0     .0 .60  .0148
AlT1      .0     .0     .0 .40  .0148
SiT2 -.17337 .09321 .38132 .61 .01698
AlT2 -.17337 .09321 .38132 .39 .01698
O1    .17285 .32715  .6195      .0209
O23  -.04456  .1945  .4665      .0227
O45   -.1364 .03823  .1456      .0219
Wat1   .1786  .3213  .1405 .74  .0376
Wat2   .3740  .1259 -.0192 .92   .066
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 2.285 GPa
_database_code_amcsd 0003531
9.4669 9.4669 6.4765 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0 .64407 .84  .0156
Ba2       .5     .0   .599 .04   .035
SiT1      .0     .0     .0 .60  .0185
AlT1      .0     .0     .0 .40  .0185
SiT2 -.17650 .08882 .38125 .61 .01860
AlT2 -.17650 .08882 .38125 .39 .01860
O1    .16745 .33255  .6277      .0179
O23  -.05014 .19435  .4589      .0229
O45  -.14302 .03088  .1435      .0242
Wat1   .1793  .3206  .1552 .74  .0160
Wat2   .3774  .1225 -.0136 .92  .0499
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Edingtonite
Download hom/edingtonite.pdf
Gatta G D, Ballaran T B, Comodi P, Zanazzi P F
Download am/vol89/AM89_633.pdf
American Mineralogist 89 (2004) 633-639
Isothermal equation of state and compressional behavior of tetragonal edingtonite
Sample at P = 4.611 GPa
_database_code_amcsd 0003532
9.3466 9.3466 6.42705 90 90 90 P-42_1m
atom       x      y      z occ   Uiso
Ba1       .5     .0 .64515 .89 .01287
SiT1      .0     .0     .0 .60  .0170
AlT1      .0     .0     .0 .40  .0170
SiT2 -.17921 .08614 .38026 .61  .0139
AlT2 -.17921 .08614 .38026 .39  .0139
O1     .1588  .3411  .6303      .0153
O23   -.0508  .1909  .4544      .0236
O45   -.1480  .0230  .1438      .0203
Wat1   .1851  .3148  .1613 .74  .0106
Wat2   .3757  .1243 -.0170 .92  .0446
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Phlogopite
Download hom/phlogopite.pdf
Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
Download am/vol89/AM89_647.pdf
American Mineralogist 89 (2004) 647-653
A single-crystal study on the pressure behavior of phlogopite
and petrological implications
P = 0.0001 GPa
_database_code_amcsd 0003534
5.337 9.240 10.237 90 100.02 90 C2/m
atom     x     y     z occ  Uiso
K        0     0     0 .91  .030
Ba       0     0     0 .03  .030
Na       0     0     0 .02  .030
SiT  .5743 .1671  .225 .68 .0068
AlT  .5743 .1671  .225 .32 .0068
MgM1     0   1/2   1/2 .72 .0068
FeM1     0   1/2   1/2 .28 .0068
MgM2     0 .8352   1/2 .73 .0045
FeM2     0 .8352   1/2 .27 .0045
O1    .831 .2264  .169      .021
O2    .507     0  .167      .023
O3    .631 .1674  .393      .004
O4    .129     0  .389 .05  .009
F4    .129     0  .389 .09  .009
OH4   .129     0  .389 .86  .009
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Phlogopite
Download hom/phlogopite.pdf
Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
Download am/vol89/AM89_647.pdf
American Mineralogist 89 (2004) 647-653
A single-crystal study on the pressure behavior of phlogopite
and petrological implications
P = 1.2 GPa
_database_code_amcsd 0003535
5.318 9.210 10.10 90 100.12 90 C2/m
atom     x     y     z occ  Uiso
K        0     0     0 .91  .024
Ba       0     0     0 .03  .024
Na       0     0     0 .02  .024
SiT  .5747 .1668  .223 .68 .0130
AlT  .5747 .1668  .223 .32 .0130
MgM1     0   1/2   1/2 .72 .0122
FeM1     0   1/2   1/2 .28 .0122
MgM2     0 .8361   1/2 .73 .0126
FeM2     0 .8361   1/2 .27 .0126
O1    .834 .2232  .169      .024
O2    .502     0  .167      .025
O3    .630 .1663  .391      .020
O4    .128     0  .391 .05  .021
F4    .128     0  .391 .09  .021
OH4   .128     0  .391 .86  .021
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Phlogopite
Download hom/phlogopite.pdf
Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
Download am/vol89/AM89_647.pdf
American Mineralogist 89 (2004) 647-653
A single-crystal study on the pressure behavior of phlogopite
and petrological implications
P = 3.2 GPa
_database_code_amcsd 0003536
5.291 9.160 9.90 90 100.3 90 C2/m
atom     x     y     z occ  Uiso
K        0     0     0 .91  .017
Ba       0     0     0 .03  .017
Na       0     0     0 .02  .017
SiT  .5725 .1672 .2177 .68 .0071
AlT  .5725 .1672 .2177 .32 .0071
MgM1     0   1/2   1/2 .72 .0062
FeM1     0   1/2   1/2 .28 .0062
MgM2     0 .8365   1/2 .73 .0066
FeM2     0 .8365   1/2 .27 .0066
O1    .834 .2208  .160      .017
O2    .494     0  .158      .016
O3    .630 .1670  .391      .008
O4    .126     0  .383 .05  .016
F4    .126     0  .383 .09  .016
OH4   .126     0  .383 .86  .016
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Phlogopite
Download hom/phlogopite.pdf
Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
Download am/vol89/AM89_647.pdf
American Mineralogist 89 (2004) 647-653
A single-crystal study on the pressure behavior of phlogopite
and petrological implications
P = 5.0 GPa
_database_code_amcsd 0003537
5.271 9.130 9.78 90 100.3 90 C2/m
atom     x     y     z occ  Uiso
K        0     0     0 .91 .0179
Ba       0     0     0 .03 .0179
Na       0     0     0 .02 .0179
SiT  .5715 .1673 .2151 .68 .0108
AlT  .5715 .1673 .2151 .32 .0108
MgM1     0   1/2   1/2 .72 .0085
FeM1     0   1/2   1/2 .28 .0085
MgM2     0 .8366   1/2 .73 .0100
FeM2     0 .8366   1/2 .27 .0100
O1    .834 .2134  .158      .021
O2    .490     0  .156      .022
O3    .629 .1675  .388      .013
O4    .128     0  .387 .05  .014
F4    .128     0  .387 .09  .014
OH4   .128     0  .387 .86  .014
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Phlogopite
Download hom/phlogopite.pdf
Comodi P, Fumagalli P, Montagnoli M, Zanazzi P F
Download am/vol89/AM89_647.pdf
American Mineralogist 89 (2004) 647-653
A single-crystal study on the pressure behavior of phlogopite
and petrological implications
P = 6.0 GPa
_database_code_amcsd 0003538
5.256 9.105 9.71 90 100.4 90 C2/m
atom     x     y     z occ  Uiso
K        0     0     0 .91 .0141
Ba       0     0     0 .03 .0141
Na       0     0     0 .02 .0141
SiT  .5720 .1668 .2160 .68 .0079
AlT  .5720 .1668 .2160 .32 .0079
MgM1     0   1/2   1/2 .72 .0072
FeM1     0   1/2   1/2 .28 .0072
MgM2     0 .8369   1/2 .73 .0074
FeM2     0 .8369   1/2 .27 .0074
O1    .834 .2196  .154      .019
O2    .488     0  .152      .019
O3   .6317 .1674  .393      .011
O4    .128     0  .387 .05  .010
F4    .128     0  .387 .09  .010
OH4   .128     0  .387 .86  .010
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = .0001 GPa uncompressed
_database_code_amcsd 0003750
13.335 13.335 22.823 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0  .1403  .77  .023
Ca2       0      0  .2844  .23  .059
K4        0      0   .431  .24   .14
Na5       0      0     .5   .3  .005
Si1   .0002  .2323 .07008 .637 .0149
Al1   .0002  .2323 .07008 .363 .0149
Si2   .2391      0     .5 .797 .0134
Al2   .2391      0     .5 .203 .0134
O1    .0349  .3500  .1081      .0323
O2    .0915 -.0915  .0835       .028
O3    .1288 -.1288 -.0919       .030
O4    .2630      0      0       .033
O5    .2225 -.2225  .1796       .031
Wat1  .1533  .0766  .2107       .059
Wat2  .1218   .243  .2854       .159
Wat3   .158   .079  .3496       .173
Wat4   .210   .421   .287  .13   .04
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = .79 GPa
_database_code_amcsd 0003751
13.196 13.196 22.895 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0   .136  .65  .026
Ca2       0      0   .280  .49   .04
K4        0      0   .437  .28   .01
Na5       0      0     .5   .4   .08
Si1   .0004  .2347  .0678 .637  .012
Al1   .0004  .2347  .0678 .363  .012
Si2   .2422      0     .5 .797  .006
Al2   .2422      0     .5 .203  .006
O1     .028   .348  .1085       .043
O2    .0976 -.0975   .078       .041
O3    .1281 -.1281  -.086       .033
O4     .273      0      0       .029
O5    .2196 -.2196  .1743       .014
Wat1   .152   .076   .201       .042
Wat2   .119   .239   .285        .08
Wat3   .156   .078   .354        .07
Wat4   .219   .438   .286  .13   .01
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = 3.0 GPa
_database_code_amcsd 0003752
13.000 13.000 22.676 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0   .134  .64  .027
Ca2       0      0   .276  .64  .033
K4        0      0   .422  .28   .01
Na5       0      0     .5   .5   .04
Si1   .0005  .2365  .0668 .637  .013
Al1   .0005  .2365  .0668 .363  .013
Si2   .2438      0     .5 .797  .008
Al2   .2438      0     .5 .203  .008
O1     .024   .346  .1092       .079
O2    .1004 -.1004   .077       .053
O3    .1269 -.1269  -.083       .039
O4     .274      0      0       .038
O5    .2182 -.2182  .1719       .017
Wat1   .153  .0763   .202       .021
Wat2   .118   .237   .291       .048
Wat3   .158   .079   .355        .07
Wat4   .228   .456   .267  .12   .02
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Levyne-Ca
Download hom/levyneca.pdf
Gatta G D, Comodi P, Zanazzi P F, Ballaran T B
Download am/vol90/AM90_645.pdf
American Mineralogist 90 (2005) 645-652
Anomalous elastic behavior and high-pressure structural evolution of zeolite levyne
Locality: Beech Creek, Grant County, Oregon
P = .0001 GPa decompressed
_database_code_amcsd 0003753
13.327 13.327 22.861 90 90 120 R-3m
atom      x      y      z  occ  Uiso
Ca1       0      0  .1364  .77  .031
Ca2       0      0  .2815  .31  .056
K4        0      0   .444  .25  .066
Na5       0      0     .5   .1   .01
Si1  -.0003  .2335 .06896 .637 .0160
Al1  -.0003  .2335 .06896 .363 .0160
Si2   .2399      0     .5 .797 .0145
Al2   .2399      0     .5 .203 .0145
O1    .0334  .3500  .1080       .035
O2    .0925 -.0925  .0816       .032
O3    .1285 -.1285 -.0899       .035
O4    .2687      0      0       .034
O5    .2219 -.2219  .1783       .034
Wat1  .1528  .0764  .2093       .060
Wat2  .1207   .241  .2866       .133
Wat3   .156   .078  .3523       .142
Wat4   .210   .420  .2871  .24  .028
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Mg3Si4O10(OH)2*H2O
 
Comodi P, Fumagalli P, Nazzareni S, Zanazzi P F
Download am/vol90/AM90_1012.pdf
American Mineralogist 90 (2005) 1012-1016
The 10 A phase: Crystal structure from single-crystal X-ray data
_database_code_amcsd 0003790
5.323 9.203 10.216 90 99.98 90 C2/m
atom      x     y     z Uiso
Mg1       0    .5    .5 .018
Mg2       0 .8335    .5 .020
Si    .5768 .1666 .2305 .018
O1    .8089 .2487 .1751 .022
O2    .5571     0 .1755 .021
O3    .6291 .1674 .3901 .015
OH4   .1325     0 .3947 .016
Wat5      0     0     0 .099
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Clinochlore
Download hom/clinochlore.pdf
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol91/AM91_1871.pdf
American Mineralogist 91 (2006) 1871-1878
Structural effects of pressure on chlorite: A single-crystal study
Locality: Alpe Reguzzolo, Val Malenco, Italy
Sample: P = .0001 GPa
_database_code_amcsd 0004250
5.327 9.233 14.381 90.2 97.2 89.97 C-1
atom      x      y      z occ  Uiso
MgM1      0      0      0  .9 .0069
FeM1      0      0      0  .1 .0069
MgM2  .0009 .33362      0  .9 .0070
FeM2  .0009 .33362      0  .1 .0070
MgM3 -.0002 .16677     .5  .9 .0073
FeM3 -.0002 .16677     .5  .1 .0073
AlM4      0     .5     .5     .0067
Si1  .23108 .16723 .19144 .79 .0069
Al1  .23108 .16723 .19144 .21 .0069
Si2  .73088 .00056 .19143 .79 .0068
Al2  .73088 .00056 .19143 .21 .0068
O1    .1925  .1669 .07681     .0081
O2    .6923  .0003 .07686     .0084
O3    .2141  .3339 .23258     .0157
O4    .5102  .0994 .23276     .0156
O5    .0103  .0686 .23257     .0157
Oh1   .6913  .3335 .07334     .0098
Oh2   .1465 -.0003 .43043     .0155
Oh3   .1418  .3345 .43035     .0157
Oh4   .6419  .1651 .43078     .0144
H1     .703   .337   .132      .054
H2     .122   .001   .374      .054
H3     .121   .334   .375      .054
H4     .607   .156   .377      .054
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Clinochlore
Download hom/clinochlore.pdf
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol91/AM91_1871.pdf
American Mineralogist 91 (2006) 1871-1878
Structural effects of pressure on chlorite: A single-crystal study
Locality: Alpe Reguzzolo, Val Malenco, Italy
Sample: P = 1.83 GPa
_database_code_amcsd 0004251
5.298 9.183 14.23 90.22 97.21 89.95 C-1
atom      x      y      z occ  Uiso
MgM1      0      0      0  .9 .0045
FeM1      0      0      0  .1 .0045
MgM2  .0010  .3335 -.0010  .9 .0044
FeM2  .0010  .3335 -.0010  .1 .0044
MgM3 -.0006  .1667    1/2  .9 .0037
FeM3 -.0006  .1667    1/2  .1 .0037
AlM4      0     .5     .5     .0031
Si1   .2310  .1670  .1915 .79 .0053
Al1   .2310  .1670  .1915 .21 .0053
Si2   .7311  .0005  .1931 .79 .0060
Al2   .7311  .0005  .1931 .21 .0060
O1    .1905  .1667   .077      .003
O2    .6935  .0005   .076      .006
O3    .2084  .3336   .233      .014
O4    .5137  .1028   .234      .016
O5    .0131  .0656   .232      .016
OH1   .6905  .3331   .077      .006
OH2   .1450 -.0001   .427      .015
OH3    .141  .3344   .428      .016
OH4   .6409  .1649   .428      .012
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Clinochlore
Download hom/clinochlore.pdf
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol91/AM91_1871.pdf
American Mineralogist 91 (2006) 1871-1878
Structural effects of pressure on chlorite: A single-crystal study
Locality: Alpe Reguzzolo, Val Malenco, Italy
Sample: P = 3.14 GPa
_database_code_amcsd 0004252
5.280 9.147 14.15 90.20 97.20 89.92 C-1
atom      x      y      z occ  Uiso
MgM1      0      0      0  .9 .0033
FeM1      0      0      0  .1 .0033
MgM2      0  .3336 -.0003  .9 .0033
FeM2      0  .3336 -.0003  .1 .0033
MgM3 -.0003  .1665    1/2  .9 .0031
FeM3 -.0003  .1665    1/2  .1 .0031
AlM4      0     .5     .5     .0024
Si1   .2313  .1673  .1922 .79 .0045
Al1   .2313  .1673  .1922 .21 .0045
Si2   .7321  .0008  .1927 .79 .0044
Al2   .7321  .0008  .1927 .21 .0044
O1    .1908  .1667   .078      .004
O2    .6921  .0009   .078      .003
O3     .206  .3344   .235      .014
O4    .5148  .1042   .234      .014
O5    .0132  .0638   .236      .014
OH1   .6921  .3331   .078      .005
OH2   .1475 -.0007   .426      .012
OH3    .140  .3349   .425      .014
OH4   .6408  .1649   .426      .010
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Clinochlore
Download hom/clinochlore.pdf
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol91/AM91_1871.pdf
American Mineralogist 91 (2006) 1871-1878
Structural effects of pressure on chlorite: A single-crystal study
Locality: Alpe Reguzzolo, Val Malenco, Italy
Sample: P = 4.25 GPa
_database_code_amcsd 0004253
5.2618 9.114 14.106 90.12 97.20 89.97 C-1
atom      x      y      z occ  Uiso
MgM1      0      0      0  .9  .005
FeM1      0      0      0  .1  .005
MgM2      0  .3329 -.0005  .9 .0062
FeM2      0  .3329 -.0005  .1 .0062
MgM3 -.0015  .1671  .4994  .9  .006
FeM3 -.0015  .1671  .4994  .1  .006
AlM4      0     .5     .5      .006
Si1   .2300  .1673   .191 .79  .006
Al1   .2300  .1673   .191 .21  .006
Si2   .7304  .0005   .191 .79  .007
Al2   .7304  .0005   .191 .21  .007
O1     .192  .1661   .079      .012
O2     .694  .0012   .080      .012
O3     .200  .3339   .238      .015
O4     .521  .1066   .238      .018
O5     .019  .0620   .238      .016
OH1    .697  .3323   .082      .006
OH2    .143 -.0014   .424      .012
OH3    .137  .3346   .422      .012
OH4    .641  .1654   .422      .009
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Clinochlore
Download hom/clinochlore.pdf
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol91/AM91_1871.pdf
American Mineralogist 91 (2006) 1871-1878
Structural effects of pressure on chlorite: A single-crystal study
Locality: Alpe Reguzzolo, Val Malenco, Italy
Sample: P = 4.85 GPa
_database_code_amcsd 0004254
5.252 9.106 14.11 90.1 97.3 89.93 C-1
atom      x      y      z occ  Uiso
MgM1      0      0      0  .9  .005
FeM1      0      0      0  .1  .005
MgM2      0  .3331 -.0003  .9 .0069
FeM2      0  .3331 -.0003  .1 .0069
MgM3 -.0005  .1671  .4995  .9 .0048
FeM3 -.0005  .1671  .4995  .1 .0048
AlM4      0     .5     .5      .004
Si1   .2312  .1677   .191      .006
Al1   .2312  .1677   .191      .006
Si2   .7312  .0007   .191      .009
Al2   .7312  .0007   .191      .009
O1     .189  .1665   .077      .020
O2     .695  .0002   .082      .015
O3     .200  .3339   .235      .020
O4     .522  .1071   .239      .018
O5     .021  .0620   .240      .017
OH1    .700  .3327   .087      .006
OH2    .142 -.0005   .418      .015
OH3    .139  .3338   .420      .016
OH4    .641  .1661   .421      .010
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Chlorite
 
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol92/AM92_655.pdf
American Mineralogist 92 (2007) 655-661
Structural effects of pressure on monoclinic chlorite: a single-crystal study
Locality: Alpe Raguzzolo, Val Malenco, Italy
Sample: P = 0.0001 GPa
_database_code_amcsd 0004284
5.3363 9.240 14.37 90 96.93 90 C2/m
atom      x      y      z  occ  Uiso
MgM1      0      0      0 .764 .0073
FeM1      0      0      0 .085 .0073
AlM1      0      0      0 .151 .0073
MgM2      0 .33269      0 .764 .0074
FeM2      0 .33269      0 .085 .0074
AlM2      0 .33269      0 .151 .0074
MgM3      0 .16654     .5 .764 .0076
FeM3      0 .16654     .5 .085 .0076
AlM3      0 .16654     .5 .151 .0076
MgM4      0     .5     .5 .764 .0064
FeM4      0     .5     .5 .085 .0064
AlM4      0     .5     .5 .151 .0064
SiT  .22844 .16673 .19152 .794 .0074
AlT  .22844 .16673 .19152 .206 .0074
O1    .1914  .1666 .07678      .0087
O2    .2100      0  .2328      .0163
O3    .5070  .2344  .2327      .0161
OH1   .1901     .5  .0734      .0099
OH2   .1517      0  .4307      .0151
OH3   .1407  .3368  .4304      .0160
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Chlorite
 
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol92/AM92_655.pdf
American Mineralogist 92 (2007) 655-661
Structural effects of pressure on monoclinic chlorite: a single-crystal study
Locality: Alpe Raguzzolo, Val Malenco, Italy
Sample: P = 0.77 GPa
_database_code_amcsd 0004285
5.327 9.227 14.23 90 96.9 90 C2/m
atom      x      y      z  occ Uiso
MgM1      0      0      0 .764 .006
FeM1      0      0      0 .085 .006
AlM1      0      0      0 .151 .006
MgM2      0  .3326      0 .764 .007
FeM2      0  .3326      0 .085 .007
AlM2      0  .3326      0 .151 .007
MgM3      0  .1674     .5 .764 .006
FeM3      0  .1674     .5 .085 .006
AlM3      0  .1674     .5 .151 .006
MgM4      0     .5     .5 .764 .006
FeM4      0     .5     .5 .085 .006
AlM4      0     .5     .5 .151 .006
SiT   .2297  .1667  .1933 .794 .010
AlT   .2297  .1667  .1933 .206 .010
O1     .192  .1668   .078      .006
O2     .209      0   .233      .014
O3    .5077  .2339   .234      .015
OH1    .192     .5   .072      .011
OH2    .152      0   .425      .013
OH3    .141  .3368   .427      .015
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Chlorite
 
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol92/AM92_655.pdf
American Mineralogist 92 (2007) 655-661
Structural effects of pressure on monoclinic chlorite: a single-crystal study
Locality: Alpe Raguzzolo, Val Malenco, Italy
Sample: P = 1.52 GPa
_database_code_amcsd 0004286
5.304 9.190 14.20 90 96.9 90 C2/m
atom      x      y      z  occ Uiso
MgM1      0      0      0 .764 .008
FeM1      0      0      0 .085 .008
AlM1      0      0      0 .151 .008
MgM2      0  .3328      0 .764 .007
FeM2      0  .3328      0 .085 .007
AlM2      0  .3328      0 .151 .007
MgM3      0  .1677     .5 .764 .004
FeM3      0  .1677     .5 .085 .004
AlM3      0  .1677     .5 .151 .004
MgM4      0     .5     .5 .764 .005
FeM4      0     .5     .5 .085 .005
AlM4      0     .5     .5 .151 .005
SiT   .2286  .1664  .1909 .794 .005
AlT   .2286  .1664  .1909 .206 .005
O1     .190  .1671   .072      .011
O2     .207      0   .234      .020
O3     .509  .2327   .233      .017
OH1    .189     .5   .072      .008
OH2    .151      0   .425      .012
OH3    .141  .3364   .425      .013
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Chlorite
 
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol92/AM92_655.pdf
American Mineralogist 92 (2007) 655-661
Structural effects of pressure on monoclinic chlorite: a single-crystal study
Locality: Alpe Raguzzolo, Val Malenco, Italy
Sample: P = 2.28 GPa
_database_code_amcsd 0004287
5.293 9.168 14.19 90 96.79 90 C2/m
atom      x      y      z  occ Uiso
MgM1      0      0      0 .764 .006
FeM1      0      0      0 .085 .006
AlM1      0      0      0 .151 .006
MgM2      0  .3333      0 .764 .005
FeM2      0  .3333      0 .085 .005
AlM2      0  .3333      0 .151 .005
MgM3      0  .1669     .5 .764 .005
FeM3      0  .1669     .5 .085 .005
AlM3      0  .1669     .5 .151 .005
MgM4      0     .5     .5 .764 .005
FeM4      0     .5     .5 .085 .005
AlM4      0     .5     .5 .151 .005
SiT   .2284  .1665  .1907 .794 .007
AlT   .2284  .1665  .1907 .206 .007
O1     .191  .1671   .075      .009
O2     .204      0   .233      .014
O3     .511  .2321   .235      .015
OH1    .188     .5   .073      .009
OH2    .150      0   .425      .013
OH3    .142  .3358   .426      .014
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Chlorite
 
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol92/AM92_655.pdf
American Mineralogist 92 (2007) 655-661
Structural effects of pressure on monoclinic chlorite: a single-crystal study
Locality: Alpe Raguzzolo, Val Malenco, Italy
Sample: P = 3.66 GPa
_database_code_amcsd 0004288
5.270 9.132 14.11 90 96.77 90 C2/m
atom      x      y      z  occ Uiso
MgM1      0      0      0 .764 .005
FeM1      0      0      0 .085 .005
AlM1      0      0      0 .151 .005
MgM2      0  .3335      0 .764 .006
FeM2      0  .3335      0 .085 .006
AlM2      0  .3335      0 .151 .006
MgM3      0  .1667     .5 .764 .005
FeM3      0  .1667     .5 .085 .005
AlM3      0  .1667     .5 .151 .005
MgM4      0     .5     .5 .764 .005
FeM4      0     .5     .5 .085 .005
AlM4      0     .5     .5 .151 .005
SiT   .2285  .1663  .1921 .794 .007
AlT   .2285  .1663  .1921 .206 .007
O1     .192  .1672   .076      .008
O2     .199      0   .233      .011
O3     .514  .2290   .237      .019
OH1    .190     .5   .075      .008
OH2    .150      0   .425      .010
OH3    .142  .3364   .425      .013
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Chlorite
 
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol92/AM92_655.pdf
American Mineralogist 92 (2007) 655-661
Structural effects of pressure on monoclinic chlorite: a single-crystal study
Locality: Alpe Raguzzolo, Val Malenco, Italy
Sample: P = 4.52 GPa
_database_code_amcsd 0004289
5.252 9.103 14.08 90 96.71 90 C2/m
atom      x      y      z  occ Uiso
MgM1      0      0      0 .764 .006
FeM1      0      0      0 .085 .006
AlM1      0      0      0 .151 .006
MgM2      0  .3334      0 .764 .006
FeM2      0  .3334      0 .085 .006
AlM2      0  .3334      0 .151 .006
MgM3      0  .1672     .5 .764 .005
FeM3      0  .1672     .5 .085 .005
AlM3      0  .1672     .5 .151 .005
MgM4      0     .5     .5 .764 .005
FeM4      0     .5     .5 .085 .005
AlM4      0     .5     .5 .151 .005
SiT   .2278  .1666  .1913 .794 .007
AlT   .2278  .1666  .1913 .206 .007
O1     .192  .1675   .074      .008
O2     .196      0   .231      .014
O3     .514  .2283   .236      .018
OH1    .189     .5   .075      .010
OH2    .149      0   .423      .013
OH3    .142  .3361   .426      .012
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View JMOL 3-D Structure (permalink)
 
Chlorite
 
Zanazzi P F, Montagnoli M, Nazzareni S, Comodi P
Download am/vol92/AM92_655.pdf
American Mineralogist 92 (2007) 655-661
Structural effects of pressure on monoclinic chlorite: a single-crystal study
Locality: Alpe Raguzzolo, Val Malenco, Italy
Sample: P = 5.47 GPa
_database_code_amcsd 0004290
5.237 9.078 14.00 90 96.64 90 C2/m
atom      x      y      z  occ Uiso
MgM1      0      0      0 .764 .008
FeM1      0      0      0 .085 .008
AlM1      0      0      0 .151 .008
MgM2      0  .3336      0 .764 .008
FeM2      0  .3336      0 .085 .008
AlM2      0  .3336      0 .151 .008
MgM3      0  .1659     .5 .764 .004
FeM3      0  .1659     .5 .085 .004
AlM3      0  .1659     .5 .151 .004
MgM4      0     .5     .5 .764 .007
FeM4      0     .5     .5 .085 .007
AlM4      0     .5     .5 .151 .007
SiT    .229  .1670   .190 .794 .004
AlT    .229  .1670   .190 .206 .004
O1     .186   .167   .071      .007
O2     .198      0   .237      .014
O3     .514   .225   .235      .020
OH1    .192     .5   .077      .008
OH2    .150      0   .423      .022
OH3    .140   .338   .421      .014
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Phlogopite
Download hom/phlogopite.pdf
Nazzareni S, Comodi P, Bindi L, Safonov O G, Litvin Y A, Perchuk L L
Download am/vol93/AM93_1429.pdf
American Mineralogist 93 (2008) 1429-1436
Synthetic hypersilicic Cl-bearing mica in the phlogopite-celadonite join:
a mulitmethodical characterization of the missing link between di- and tri-
octahedral micas at high pressures
Locality: synthetic
_database_code_amcsd 0004636
5.299 9.167 10.226 90 100.06 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)
K        0     0     0      .0404  .0370  .0363  .0484      0  .0087      0
Si   .5762 .1670 .2287 .875 .0103  .0102  .0069  .0138 -.0001  .0018 -.0007
Al   .5762 .1670 .2287 .125 .0103  .0102  .0069  .0138 -.0001  .0018 -.0007
MgM1     0    .5    .5 .852 .0080   .008  .0055  .0103      0  .0019      0
MgM2     0 .8320    .5 .935 .0145  .0164  .0102  .0175      0  .0048      0
O1   .8119 .2435 .1678      .0188
O2   .5428     0 .1685      .0166
O3   .6301 .1674 .3893      .0105
O4   .1328     0 .4002 .804 .0137
Cl    .118     0 .3496 .196  .048
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 0.0001 GPa
_database_code_amcsd 0004651
6.277 15.181 5.672 90 114.11 90 C2/c
atom     x      y       z  Uiso
Ca       0 .17050     .25 .0117
S        0 .32727     .75 .0099
O1  .08319 .27218  .59103 .0169
O2  .19997 .38195  .91298 .0169
OW -.20823 .06826 -.07831 .0241
H1   -.258   .087   -.234  .033
H2   -.244   .020   -.077  .044
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 0.25 GPa
_database_code_amcsd 0004652
6.282 15.175 5.673 90 114.13 90 C2/c
atom      x      y       z  Uiso
Ca        0  .1697     .25  .009
S         0  .3285     .75  .007
O1     .084   .272    .592  .012
O2     .200   .383    .914  .013
WatOW -.211   .066   -.081  .020
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 0.33 GPa
_database_code_amcsd 0004653
6.269 15.140 5.665 90 114.10 90 C2/c
atom      x      y       z  Uiso
Ca        0  .1709     .25  .011
S         0  .3267     .75  .008
O1     .085   .273    .591  .010
O2     .200   .383    .916  .011
WatOW -.209   .066   -.082  .026
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 0.56 GPa
_database_code_amcsd 0004654
6.263 15.163 5.662 90 114.24 90 C2/c
atom      x      y       z  Uiso
Ca        0  .1711     .25  .009
S         0  .3288     .75  .006
O1     .082   .276    .591  .010
O2     .203   .387    .917  .012
WatOW -.213   .069   -.082  .023
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 1.01 GPa
_database_code_amcsd 0004655
6.241 15.130 5.645 90 114.42 90 C2/c
atom      x      y       z  Uiso
Ca        0  .1696     .25  .010
S         0  .3268     .75  .008
O1     .084   .272    .590  .009
O2     .200   .382    .915  .012
WatOW -.213   .063   -.080  .020
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 2.03 GPa
_database_code_amcsd 0004656
6.200 15.010 5.610 90 114.86 90 C2/c
atom      x      y       z  Uiso
Ca        0  .1690     .25  .010
S         0  .3270     .75  .008
O1     .082   .271    .591  .014
O2     .201   .384    .918  .012
WatOW -.217   .064   -.079  .013
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 3.15 GPa
_database_code_amcsd 0004657
6.162 14.965 5.580 90 115.38 90 C2/c
atom      x      y       z  Uiso
Ca        0  .1679     .25  .010
S         0  .3266     .75  .008
O1     .088   .270    .590  .012
O2     .205   .386    .920  .010
WatOW -.222   .062   -.078  .018
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Gypsum
Download hom/gypsum.pdf
Comodi P, Nazzareni S, Zanazzi P F, Speziale S
Download am/vol93/AM93_1530.pdf
American Mineralogist 93 (2008) 1530-1537
High-pressure behavior of gypsum: A single-crystal X-ray study
Locality: Valle di Caramanico, Abruzzo, Italy
Note: P = 3.94 GPa
_database_code_amcsd 0004658
6.136 14.912 5.556 90 115.73 90 C2/c
atom      x      y       z  Uiso
Ca        0  .1672     .25  .009
S         0  .3255     .75  .005
O1     .084   .272    .589  .011
O2     .208   .384    .925  .013
WatOW -.226   .063   -.078  .015
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Pyroxmangite
Download hom/pyroxmangite.pdf
Zanazzi P F, Nestola F, Nazzareni S, Comodi P
Download am/vol93/AM93_1921.pdf
American Mineralogist 93 (2008) 1921-1928
Pyroxmangite: A high pressure single-crystal study
Locality: Yokone-Yama, Awano Town, Tochigi Prefecture, Japan
Note: Pressure = 0.0001 GPa
_database_code_amcsd 0004770
9.663 10.457 17.360 112.28 103.13 82.88 C-1
atom       x       y      z  occ  Uiso
MnM1 -.00048  .04202 .10506 .985 .0081
FeM1 -.00048  .04202 .10506 .015 .0081
MnM2 -.00031 .166454 .31180 .899 .0084
MgM2 -.00031 .166454 .31180 .101 .0084
MnM3  .00061  .06715 .60493 .917 .0078
MgM3  .00061  .06715 .60493 .083 .0078
MnM4  .01422  .17658 .80618 .932 .0082
MgM4  .01422  .17658 .80618 .068 .0082
MnM5  .00392  .27124 .51005 .942 .0112
MgM5  .00392  .27124 .51005 .058 .0112
MnM6  .06199  .26317 .01728 .807 .0133
MgM6  .06199  .26317 .01728 .193 .0133
MnM7 -.00696  .37071 .21006 .923 .0115
MgM7 -.00696  .37071 .21006 .077 .0115
Si1   .20201  .44251 .93515      .0071
Si2   .20987  .33236 .75112      .0063
Si3   .21097  .53298 .66185      .0066
Si4   .20778  .42495 .46847      .0066
Si5   .21065  .63179 .38004      .0064
Si6   .20935  .52897 .18891      .0067
Si7   .20369  .71058 .08906      .0068
O1     .1283   .0728  .0287      .0096
O2     .1187   .1861  .2267      .0090
O3     .1179   .9633  .3112      .0091
O4     .1214   .0896  .5196      .0092
O5     .1184   .8721  .6057      .0090
O6     .1209   .9872  .8062      .0091
O7     .1289   .7800  .8977      .0096
O8     .0986   .8443  .0938      .0099
O9     .1284   .3106  .9294      .0125
O10    .1247   .1962  .7227      .0096
O11    .1220   .6651  .7117      .0153
O12    .1228   .2856  .4254      .0136
O13    .1301   .7758  .4216      .0126
O14    .1217   .3948  .1318      .0119
O15    .1654   .4502  .8390      .0097
O16    .1589   .4032  .6793      .0134
O17    .1585   .4978  .5604      .0139
O18    .1499   .5308  .4172      .0128
O19    .1533   .5672  .2775      .0116
O20    .1562   .6614  .1592      .0097
O21    .1429   .5912  .9966      .0101
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Pyroxmangite
Download hom/pyroxmangite.pdf
Zanazzi P F, Nestola F, Nazzareni S, Comodi P
Download am/vol93/AM93_1921.pdf
American Mineralogist 93 (2008) 1921-1928
Pyroxmangite: A high pressure single-crystal study
Locality: Yokone-Yama, Awano Town, Tochigi Prefecture, Japan
Pressure = 1.24 GPa
_database_code_amcsd 0004771
9.62 10.41 17.29 112.0 103.4 83.0 C-1
atom       x       y      z  occ  Uiso
MnM1  -.0006   .0425  .1053 .985 .0097
FeM1  -.0006   .0425  .1053 .015 .0097
MnM2  -.0003   .1667  .3118 .899 .0106
MgM2  -.0003   .1667  .3118 .101 .0106
MnM3  -.0011   .0664  .6048 .917 .0115
MgM3  -.0011   .0664  .6048 .083 .0115
MnM4   .0129   .1771  .8062 .932 .0122
MgM4   .0129   .1771  .8062 .068 .0122
MnM5   .0045   .2726  .5113 .942 .0169
MgM5   .0045   .2726  .5113 .058 .0169
MnM6   .0624   .2613  .0161 .807 .0112
MgM6   .0624   .2613  .0161 .193 .0112
MnM7  -.0060   .3733  .2110 .923 .0155
MgM7  -.0060   .3733  .2110 .077 .0155
Si1    .1996   .4431  .9357       .011
Si2    .2078   .3331  .7515       .010
Si3    .2118   .5315  .6613       .009
Si4    .2072   .4256  .4693       .012
Si5    .2110   .6321  .3800       .008
Si6    .2097   .5293  .1892       .013
Si7    .2043   .7119  .0891       .009
O1      .132    .070   .027       .012
O2      .118    .188   .227       .014
O3      .121    .964   .311       .003
O4      .123    .088   .519       .012
O5      .121    .872   .607       .018
O6      .121    .987   .806       .010
O7      .132    .778   .899       .014
O8      .098    .847   .094       .014
O9      .131    .309   .927       .015
O10     .122    .194   .724       .014
O11     .119    .665   .713       .022
O12     .121    .286   .427       .019
O13     .135    .775   .421       .013
O14     .120    .392   .133       .013
O15     .162    .451   .838       .012
O16     .156    .401   .679       .010
O17     .157    .500   .562       .019
O18     .148    .529   .416       .011
O19     .152    .569   .275       .011
O20     .159    .662   .158       .016
O21     .140    .592   .996       .006
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Pyroxmangite
Download hom/pyroxmangite.pdf
Zanazzi P F, Nestola F, Nazzareni S, Comodi P
Download am/vol93/AM93_1921.pdf
American Mineralogist 93 (2008) 1921-1928
Pyroxmangite: A high pressure single-crystal study
Locality: Yokone-Yama, Awano Town, Tochigi Prefecture, Japan
Pressure = 3.57 GPa
_database_code_amcsd 0004772
9.57 10.32 17.16 112.1 103.2 82.9 C-1
atom       x       y      z  occ  Uiso
MnM1   .0010   .0447  .1060 .985 .0080
FeM1   .0010   .0447  .1060 .015 .0080
MnM2   .0020   .1664  .3117 .899 .0089
MgM2   .0020   .1664  .3117 .101 .0089
MnM3  -.0016   .0643  .6040 .917 .0088
MgM3  -.0016   .0643  .6040 .083 .0088
MnM4   .0104   .1766  .8057 .932 .0103
MgM4   .0104   .1766  .8057 .068 .0103
MnM5   .0056   .2741  .5122 .942 .0134
MgM5   .0056   .2741  .5122 .058 .0134
MnM6   .0647   .2612  .0159 .807 .0131
MgM6   .0647   .2612  .0159 .193 .0131
MnM7  -.0047   .3747  .2109 .923 .0134
MgM7  -.0047   .3747  .2109 .077 .0134
Si1    .1981   .4430  .9341       .009
Si2    .2078   .3295  .7494       .007
Si3    .2077   .5332  .6613       .007
Si4    .2063   .4246  .4677       .009
Si5    .2102   .6355  .3806       .007
Si6    .2119   .5301  .1893       .011
Si7    .2058   .7132  .0884       .009
O1      .129    .071  .0275       .005
O2      .122    .187  .2264       .010
O3      .122    .963  .3107       .010
O4      .117    .088  .5173       .015
O5      .118    .873  .6051       .015
O6      .118    .988  .8066       .013
O7      .124    .777  .9003       .012
O8      .103    .850  .0934       .009
O9      .126    .309  .9279       .020
O10     .123    .192  .7215       .013
O11     .114    .666  .7130       .014
O12     .124    .285  .4273       .011
O13     .133    .779  .4221       .015
O14     .126    .393  .1313       .010
O15     .162    .451  .8370       .012
O16     .153    .400  .6750       .014
O17     .152    .503  .5604       .012
O18     .144    .526  .4121       .014
O19     .151    .572  .2761       .009
O20     .161    .665  .1598       .015
O21     .141    .596  .9966       .010
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Tremolite
Download hom/tremolite.pdf
Comodi P, Mellini M, Ungaretti L, Zanazzi P F
 
European Journal of Mineralogy 3 (1991) 485-499
Compressibility and high pressure structure refinement
of tremolite, pargasite and glaucophane
Sample: pressure at ambient conditions (.001 kbar)
_database_code_amcsd 0006413
9.840 18.042 5.276 90 104.76 90 C2/m
atom      x     y     z occ  Uiso
MgM1      0 .0877   1/2 .99 .0059
FeM1      0 .0877   1/2 .01 .0059
MgM2      0 .1764     0 .99 .0082
FeM2      0 .1764     0 .01 .0082
MgM3      0     0     0 .99 .0055
FeM3      0     0     0 .01 .0055
CaM4      0 .2779   1/2  .5 .0079
CaM42 .0409 .2778 .5648 .25 .0100
SiT1  .2802 .0840 .2968     .0041
SiT2  .2883 .1712 .8049     .0043
O1    .1118 .0860 .2180     .0058
O2    .1189 .1711 .7249     .0059
O3    .1086     0 .7161     .0077
O4    .3651 .2480 .7919     .0077
O5    .3463 .1347 .1005     .0077
O6    .3439 .1185 .5894     .0071
O7    .3372     0 .2918     .0082
H      .181     0  .740      .022
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Tremolite
Download hom/tremolite.pdf
Comodi P, Mellini M, Ungaretti L, Zanazzi P F
 
European Journal of Mineralogy 3 (1991) 485-499
Compressibility and high pressure structure refinement
of tremolite, pargasite and glaucophane
Sample: pressure at 35 kbar
_database_code_amcsd 0006414
9.640 17.890 5.228 90 105.1 90 C2/m
atom     x     y     z occ  Uiso
MgM1     0 .0870   1/2 .99 .0059
FeM1     0 .0870   1/2 .01 .0059
MgM2     0 .1747     0 .99 .0100
FeM2     0 .1747     0 .01 .0100
MgM3     0     0     0 .99 .0064
FeM3     0     0     0 .01 .0064
CaM4     0 .2768   1/2     .0044
SiT1 .2858 .0840 .3005     .0033
SiT2 .2890 .1716 .8065     .0054
O1   .1145 .0851 .2170     .0036
O2   .1163 .1700 .7269     .0042
OH3  .1110     0 .7152     .0047
O4   .3643 .2503 .7897     .0054
O5   .3506 .1367 .1058     .0062
O6   .3472 .1172 .5947     .0050
O7   .3460     0 .2909     .0059
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Glaucophane
Download hom/glaucophane.pdf
Comodi P, Mellini M, Ungaretti L, Zanazzi P F
 
European Journal of Mineralogy 3 (1991) 485-499
Compressibility and high pressure structure refinement
of tremolite, pargasite and glaucophane
Sample: pressure at ambient conditions (.001 kbar)
_database_code_amcsd 0006415
9.531 17.759 5.303 90 103.59 90 C2/m
atom     x     y     z occ  Uiso
MgM1     0 .0910   1/2 .72 .0084
FeM1     0 .0910   1/2 .28 .0084
AlM2     0 .1809     0 .80 .0069
FeM2     0 .1809     0 .20 .0069
MgM3     0     0     0 .54 .0075
FeM3     0     0     0 .46 .0075
NaM4     0 .2768   1/2 .99 .0160
LiM4     0 .2768   1/2 .01 .0160
SiT1 .2835 .0873 .2922     .0057
SiT2 .2927 .1730 .8073     .0059
O1   .1088 .0933 .2035     .0086
O2   .1176 .1723 .7466     .0081
O3   .1121     0 .7067     .0098
O4   .3692 .2527 .8042     .0098
O5   .3552 .1319 .0879     .0102
O6   .3408 .1226 .5799     .0101
O7   .3321     0 .2993     .0107
H     .220     0  .769     .0001
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Glaucophane
Download hom/glaucophane.pdf
Comodi P, Mellini M, Ungaretti L, Zanazzi P F
 
European Journal of Mineralogy 3 (1991) 485-499
Compressibility and high pressure structure refinement
of tremolite, pargasite and glaucophane
Sample: pressure at 20 kbar
_database_code_amcsd 0006416
9.422 17.662 5.274 90 103.9 90 C2/m
atom     x     y     z occ  Uiso
MgM1     0 .0911   1/2 .72 .0222
FeM1     0 .0911   1/2 .28 .0222
AlM2     0 .1801     0 .80 .0002
FeM2     0 .1801     0 .20 .0002
MgM3     0     0     0 .54 .0002
FeM3     0     0     0 .46 .0002
NaM4     0 .2775   1/2 .99 .0180
LiM4     0 .2775   1/2 .01 .0180
SiT1 .2850 .0861 .2935     .0040
SiT2 .2944 .1730 .8076     .0011
O1   .1105 .0932 .2006     .0023
O2   .1167 .1724 .7475     .0001
OH3  .1092     0 .7035     .0057
O4   .3673 .2543 .7982     .0041
O5   .3601 .1324 .0959     .0008
O6   .3464 .1226 .5851     .0064
O7   .3382     0 .2947     .0087
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Glaucophane
Download hom/glaucophane.pdf
Comodi P, Mellini M, Ungaretti L, Zanazzi P F
 
European Journal of Mineralogy 3 (1991) 485-499
Compressibility and high pressure structure refinement
of tremolite, pargasite and glaucophane
Sample: pressure at 37 kbar
_database_code_amcsd 0006417
9.349 17.610 5.257 90 103.9 90 C2/m
atom     x     y     z occ   Uiso
MgM1     0 .0917   1/2 .72  .0242
FeM1     0 .0917   1/2 .28  .0242
AlM2     0 .1791     0 .80 -.0038
FeM2     0 .1791     0 .20 -.0038
MgM3     0     0     0 .54 -.0025
FeM3     0     0     0 .46 -.0025
NaM4     0 .2779   1/2 .99  .0226
LiM4     0 .2779   1/2 .01  .0226
SiT1 .2874 .0867 .2933      .0065
SiT2 .2959 .1725 .8085      .0003
O1   .1102 .0918 .2015      .0055
O2   .1176 .1713 .7476      .0125
OH3  .1111     0 .7008      .0109
O4   .3689 .2537 .7914      .0039
O5   .3656 .1335 .0926      .0143
O6   .3518 .1212 .5874      .0004
O7   .3457     0 .3036      .0067
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Pargasite
Download hom/pargasite.pdf
Comodi P, Mellini M, Ungaretti L, Zanazzi P F
 
European Journal of Mineralogy 3 (1991) 485-499
Compressibility and high pressure structure refinement
of tremolite, pargasite and glaucophane
Sample: pressure at ambient conditions (.001 kbar)
_database_code_amcsd 0006418
9.881 17.998 5.284 90 105.25 90 C2/m
atom      x     y     z  occ  Uiso
NaA       0   1/2     0  .26  .040
NaAM  .0460   1/2 .1297  .12  .043
NaA2      0 .4666     0  .12  .025
KA2       0 .4666     0  .01  .025
MgM1      0 .0888   1/2 .945 .0058
FeM1      0 .0888   1/2 .055 .0058
MgM2      0 .1761     0 .725 .0045
AlM2      0 .1761     0  .15 .0045
CrM2      0 .1761     0  .09 .0045
TiM2      0 .1761     0 .035 .0045
MgM3      0     0     0  .92 .0046
FeM3      0     0     0  .08 .0046
CaM4      0 .2791   1/2  .49 .0096
FeM4      0 .2791   1/2  .01 .0096
CaM42 .4653 .2198 .6168  .25  .045
SiT1  .2797 .0850 .3022 .655 .0052
AlT1  .2797 .0850 .3022 .345 .0052
SiT2  .2899 .1726 .8112      .0056
O1    .1077 .0873 .2185      .0088
O2    .1193 .1729 .7306      .0089
O3    .1077     0 .7152      .0103
O4    .3664 .2494 .7887      .0102
O5    .3484 .1390 .1096      .0112
O6    .3436 .1164 .6064      .0125
O7    .3382     0 .2795      .0132
H      .175     0  .748       .012
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Pargasite
Download hom/pargasite.pdf
Comodi P, Mellini M, Ungaretti L, Zanazzi P F
 
European Journal of Mineralogy 3 (1991) 485-499
Compressibility and high pressure structure refinement
of tremolite, pargasite and glaucophane
Sample: pressure at 35 kbar
_database_code_amcsd 0006419
9.733 17.828 5.240 90 105.6 90 C2/m
atom     x     y     z  occ  Uiso
NaA      0   1/2     0  .74  .076
KA       0   1/2     0  .02  .076
MgM1     0 .0884   1/2 .945 .0076
FeM1     0 .0884   1/2 .055 .0076
MgM2     0 .1749     0 .725 .0081
AlM2     0 .1749     0  .15 .0081
CrM2     0 .1749     0  .09 .0081
TiM2     0 .1749     0 .035 .0081
MgM3     0     0     0  .92 .0072
FeM3     0     0     0  .08 .0072
CaM4     0 .2786   1/2 .099 .0075
FeM4     0 .2786   1/2  .01 .0075
SiT1 .2813 .0847 .3058 .655 .0054
AlT1 .2813 .0847 .3058 .345 .0054
SiT2 .2859 .1728 .8113      .0049
O1   .1068 .0869 .2170      .0081
O2   .1125 .1716 .7314      .0139
OH3  .1124     0 .7163      .0120
O4   .3689 .2508 .7860      .0104
O5   .3544 .1413 .1204      .0129
O6   .3461 .1151 .6160      .0137
O7   .3487     0 .2796      .0122
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Ellenbergerite
Download hom/ellenbergerite.pdf
Comodi P, Zanazzi P F
 
European Journal of Mineralogy 5 (1993) 819-829
Structural study of ellenbergerite. Part 1: Effects of high temperature
Sample: I, T = 20 C
_database_code_amcsd 0006484
12.2471 12.2471 4.9287 90 90 120 P6_3
atom      x     y     z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM11 .4273 .3385     0           .0064  .0084  .0076  .0038 -.0002 -.0006
AlM12 .3503 .4209 .4957           .0085  .0057  .0072  .0041 -.0003  .0009
MgM2      0     0 .2044  .7       .0068  .0068  .0362  .0034      0      0
TiM2      0     0 .2044  .3       .0068  .0068  .0362  .0034      0      0
SiT1    2/3   1/3 .7834           .0049  .0049  .0078  .0024      0      0
SiT2  .3071 .1484 .4789           .0114  .0065  .0063  .0053 -.0005 -.0002
O1    .2797 .3433 .1714           .0067  .0111  .0070  .0042 -.0017 -.0012
O2    .3854 .1771 .1911           .0128  .0103  .0073  .0068  .0027  .0010
O3    .3558 .2834 .6314           .0115  .0070  .0079  .0051 -.0026 -.0010
O4    .1531 .0724 .4337 2/3       .0115  .0145  .0155  .0068 -.0043 -.0030
OH4   .1531 .0724 .4337 1/3       .0115  .0145  .0155  .0068 -.0043 -.0030
O5    .4742 .5219 .8110           .0087  .0093  .0104  .0049  .0035 -.0001
O6    .3892 .5807 .3858           .0081  .0093  .0188  .0061 -.0020  .0020
O7      1/3   2/3 .9512           .0374  .0374  .0060  .0187      0      0
H1     .449  .554  .930     .040
H2      1/3   2/3  .779     .005
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Ellenbergerite
Download hom/ellenbergerite.pdf
Comodi P, Zanazzi P F
 
European Journal of Mineralogy 5 (1993) 819-829
Structural study of ellenbergerite. Part 1: Effects of high temperature
Sample: II, T = 20 C
_database_code_amcsd 0006485
12.2573 12.2573 4.9316 90 90 120 P6_3
atom      x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM11 .4274 .3387     0            .0055  .0067  .0078  .0026  .0012 -.0004
AlM12 .3502 .4207 .4956            .0070  .0046  .0056  .0032  .0011  .0005
MgM2      0     0 .1994  .7 .0171
TiM2      0     0 .1994  .3 .0171
SiT1    2/3   1/3 .7812            .0051  .0051  .0092  .0025      0      0
SiT2  .3067 .1482 .4793            .0097  .0046  .0066  .0043 -.0012 -.0012
O1    .2798 .3431 .1713     .0061
O2    .3851 .1767 .1940     .0077
O3    .3548 .2826 .6313     .0065
O4    .1538 .0734 .4330 2/3 .0109
OH4   .1538 .0734 .4330 1/3 .0109
OH5   .4738 .5226 .8163     .0064
O6    .3900 .5814 .3878     .0099
OH7     1/3   2/3 .9465     .0215
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Ellenbergerite
Download hom/ellenbergerite.pdf
Comodi P, Zanazzi P F
 
European Journal of Mineralogy 5 (1993) 819-829
Structural study of ellenbergerite. Part 1: Effects of high temperature
Sample: III, T = 410 C
_database_code_amcsd 0006486
12.2851 12.2851 4.9505 90 90 120 P6_3
atom      x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM11 .4271 .3392     0            .0127  .0166  .0099  .0072  .0012  .0004
AlM12 .3484 .4201 .4954            .0157  .0107  .0086  .0080  .0008  .0011
MgM2      0     0 .2034  .7 .0178
TiM2      0     0 .2034  .3 .0178
SiT1    2/3   1/3 .7847            .0104  .0104  .0128  .0052      0      0
SiT2  .3068 .1489 .4794            .0160  .0102  .0079  .0077 -.0013 -.0008
O1    .2794 .3436 .1712     .0128
O2    .3836 .1767 .1941     .0143
O3    .3543 .2827 .6295     .0128
O4    .1539 .0736 .4349 2/3 .0196
OH4   .1539 .0736 .4349 1/3 .0196
OH5   .4737 .5218 .8153     .0130
O6    .3891 .5806 .3895     .0164
OH7     1/3   2/3 .9507     .0377
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Ellenbergerite
Download hom/ellenbergerite.pdf
Comodi P, Zanazzi P F
 
European Journal of Mineralogy 5 (1993) 819-829
Structural study of ellenbergerite. Part 1: Effects of high temperature
Sample: II, T = 668 C
_database_code_amcsd 0006487
12.3184 12.3184 4.9674 90 90 120 P6_3
atom      x     y     z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM11 .4270 .3394     0            .0149  .0190  .0184  .0080  .0009 -.0010
AlM12 .3474 .4198 .4971            .0193  .0133  .0148  .0095  .0026  .0033
MgM2      0     0 .2044  .7 .0265
TiM2      0     0 .2044  .3 .0265
SiT1    2/3   1/3 .7867            .0133  .0133  .0187  .0066      0      0
SiT2  .3065 .1491 .4810            .0178  .0110  .0142  .0083 -.0019 -.0016
O1    .2787 .3439 .1726     .0174
O2    .3829 .1775 .1963     .0185
O3    .3535 .2827 .6332     .0172
O4    .1540 .0744 .4361 2/3 .0253
OH4   .1540 .0744 .4361 1/3 .0253
OH5   .4736 .5223 .8186     .0187
O6    .3887 .5811 .3926     .0201
OH7     1/3   2/3 .9541     .0465
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Ellenbergerite
Download hom/ellenbergerite.pdf
Comodi P, Zanazzi P F
 
European Journal of Mineralogy 5 (1993) 831-838
Structural study of ellenbergerite. Part II: Effects of high pressure
Sample: I, P = 4 kbar
_database_code_amcsd 0006488
12.24 12.24 4.925 90 90 120 P6_3
atom      x     y     z occ  Uiso
MgM11 .4276 .3387     0     .0064
AlM12 .3506 .4208 .4946     .0054
MgM2      0     0 .1991 .49 .0141
FeM2      0     0 .1991 .03 .0141
TiM2      0     0 .1991 .60 .0141
ZrM2      0     0 .1991 .02 .0141
SiT1    2/3   1/3 .7794 .98 .0039
PT1     2/3   1/3 .7794 .02 .0039
SiT2  .3069 .1481 .4771     .0062
O1    .2801 .3432 .1698     .0058
O2    .3860 .1773 .1913     .0087
O3    .3559 .2837 .6285     .0067
O4    .1531 .0724 .4303 2/3 .0093
OH4   .1531 .0724 .4303 1/3 .0093
OH5   .4733 .5228 .8138     .0033
O6    .3886 .5806 .3861     .0083
OH7     1/3   2/3 .9463     .0270
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Ellenbergerite
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Comodi P, Zanazzi P F
 
European Journal of Mineralogy 5 (1993) 831-838
Structural study of ellenbergerite. Part II: Effects of high pressure
Sample: I, P = 32 kbar
_database_code_amcsd 0006489
12.16 12.16 4.882 90 90 120 P6_3
atom      x     y     z occ  Uiso
MgM11 .4285 .3379     0     .0055
AlM12 .3514 .4208 .4957 .96 .0045
MgM12 .3514 .4208 .4957 .04 .0045
MgM2      0     0 .1971 .77 .0132
FeM2      0     0 .1971 .08 .0132
TiM2      0     0 .1971 .20 .0132
ZrM2      0     0 .1971 .28 .0132
SiT1    2/3   1/3 .7701 .67 .0026
PT1     2/3   1/3 .7701 .33 .0026
SiT2  .3065 .1476 .4771     .0049
O1    .2805 .3410 .1714     .0071
O2    .3869 .1769 .1922     .0062
O3    .3552 .2827 .6329     .0048
O4    .1536 .0727 .4238 2/3 .0104
OH4   .1536 .0727 .4238 1/3 .0104
OH5   .4728 .5220 .8143     .0059
O6    .3900 .5807 .3762     .0065
OH7     1/3   2/3 .9314     .0220
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Diopside
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Comodi P, Princivalle F, Tirone M, Zanazzi P F
 
European Journal of Mineralogy 7 (1995) 141-149
Comparative compressibility of clinopyroxenes from mantle nodules
Sample: PC135 at room conditions
_database_code_amcsd 0006580
9.678 8.836 5.257 90 106.9 90 C2/c
atom     x     y     z  occ
MgM1     0 .9065   .25 .765
AlM1     0 .9065   .25 .138
FeM1     0 .9065   .25 .045
TiM1     0 .9065   .25 .008
CrM1     0 .9065   .25 .044
CaM2     0 .2957   .25 .645
NaM2     0 .2957   .25 .094
MgM2     0 .2957   .25 .192
FeM2     0 .2957   .25 .067
MnM2     0 .2957   .25 .002
SiT  .2896 .0926 .2353 .944
AlT  .2896 .0926 .2353 .056
O1   .1151 .0865 .1403
O2   .3647 .2522 .3263
O3   .3521 .0185 .0010
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Diopside
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Comodi P, Princivalle F, Tirone M, Zanazzi P F
 
European Journal of Mineralogy 7 (1995) 141-149
Comparative compressibility of clinopyroxenes from mantle nodules
Sample: 3211 at room conditions
_database_code_amcsd 0006581
9.702 8.878 5.252 90 106.2 90 C2/c
atom     x     y      z  occ
MgM1     0 .9081    .25 .845
FeM1     0 .9081    .25 .048
AlM1     0 .9081    .25 .083
TiM1     0 .9081    .25 .002
CrM1     0 .9081    .25 .023
CaM2     0 .3002    .25 .828
NaM2     0 .3002    .25 .102
MgM2     0 .3002    .25 .045
FeM2     0 .3002    .25 .024
MnM2     0 .3002    .25 .001
SiT  .2874 .0930  .2307 .981
AlT  .2874 .0930  .2307 .019
O1   .1151 .0861  .1405
O2   .3618 .2511  .3193
O3   .3511 .0175 -.0031
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Heulandite-Ca
 
Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 13 (2001) 497-505
High-pressure structural behaviour of heulandite
Sample: P = .0001 GPa
_database_code_amcsd 0006866
17.729 17.909 7.433 90 116.52 90 C2/m
atom      x     y     z   occ  Uiso
NaCS1 .1523     0 .6735   .43  .045
KCS1  .1523     0 .6735   .10  .045
CaCS1 .1523     0 .6735 .1625  .045
BaCS1 .1523     0 .6735 .0075  .045
SrCS1 .1523     0 .6735 .2175  .045
CaCS2 .0398    .5 .2024    .5  .033
AlT1  .1795 .1698 .0966  .192 .0144
SiT1  .1795 .1698 .0966  .808 .0144
SiT2  .2109 .4098 .4988  .637 .0150
AlT2  .2109 .4098 .4988  .363 .0150
SiT3  .2084 .1903 .7174  .801 .0145
AlT3  .2084 .1903 .7174  .199 .0145
SiT4  .0645 .2978 .4100  .806 .0146
AlT4  .0645 .2978 .4100  .194 .0146
SiT5      0 .2126     0  .666 .0154
AlT5      0 .2126     0  .334 .0154
O1    .1940    .5  .455        .029
O2    .2317 .1190 .6143        .031
O3    .1829 .1533 .8849        .028
O4    .2388 .1068 .2567        .027
O5        0 .3252    .5        .032
O6    .0821 .1579 .0642        .023
O7    .1272 .2349 .5483        .037
O8    .0084 .2659 .1841        .030
O9    .2105 .2540 .1750        .029
O10   .1148 .3724 .3962        .026
Wat1  .2242    .5 -.009        .052
Wat2   .080     0  .880        .106
Wat3  .0773 .4173  .970        .065
Wat4      0    .5    .5        .077
Wat5      0  .091    .5         .19
Wat6   .095     0  .288        .121
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Heulandite-Ca
 
Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 13 (2001) 497-505
High-pressure structural behaviour of heulandite
Sample: P = 1.45 GPa
_database_code_amcsd 0006867
17.481 17.625 7.345 90 116.73 90 C2/m
atom      x    y     z   occ Uiso
NaCS1 .1503    0  .675   .43 .043
KCS1  .1503    0  .675   .10 .043
CaCS1 .1503    0  .675 .1625 .043
BaCS1 .1503    0  .675 .0075 .043
SrCS1 .1503    0  .675 .2175 .043
CaCS2  .033   .5  .185    .5 .028
AlT1  .1818 .164  .101  .192 .014
SiT1  .1818 .164  .101  .808 .014
SiT2  .2071 .409  .490  .637 .019
AlT2  .2071 .409  .490  .363 .019
SiT3  .2072 .189  .716  .801 .012
AlT3  .2072 .189  .716  .199 .012
SiT4  .0606 .295  .403  .806 .018
AlT4  .0606 .295  .403  .194 .018
SiT5      0 .205     0  .666 .018
AlT5      0 .205     0  .334 .018
O1     .191   .5  .451        .04
O2     .229 .120  .607       .020
O3     .182 .144  .884       .031
O4     .248 .105  .264       .020
O5        0 .329    .5       .029
O6     .087 .146  .085       .027
O7     .127 .240  .550       .045
O8     .003 .261  .185       .029
O9     .207 .257  .170       .033
O10    .112 .367  .376       .036
Wat1   .223   .5 -.003        .04
Wat2   .079    0  .875        .08
Wat3   .078 .408  .948        .06
Wat4      0   .5    .5        .07
Wat5      0 .084    .5        .21
Wat6   .101    0  .321        .07
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Heulandite-Ca
 
Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 13 (2001) 497-505
High-pressure structural behaviour of heulandite
Sample: P = 3.4 GPa
_database_code_amcsd 0006868
17.124 17.376 7.237 90 116.93 90 C2/m
atom      x    y    z   occ Uiso
NaCS1 .1431    0 .673   .43 .038
KCS1  .1431    0 .673   .10 .038
CaCS1 .1431    0 .673 .1625 .038
BaCS1 .1431    0 .673 .0075 .038
SrCS1 .1431    0 .673 .2175 .038
CaCS2  .027   .5 .158    .5  .09
AlT1   .183 .166 .103  .192 .013
SiT1   .183 .166 .103  .808 .013
SiT2  .2014 .415 .479  .637 .014
AlT2  .2014 .415 .479  .363 .014
SiT3  .2075 .189 .719  .801 .017
AlT3  .2075 .189 .719  .199 .017
SiT4  .0563 .293 .393  .806 .017
AlT4  .0563 .293 .393  .194 .017
SiT5      0 .199    0  .666 .019
AlT5      0 .199    0  .334 .019
O1     .168   .5 .407        .06
O2     .227 .117 .612       .041
O3     .179 .148 .887       .027
O4     .256 .101 .264       .027
O5        0 .338   .5        .05
O6     .088 .144 .096       .019
O7     .120 .239 .548       .048
O8    -.007 .248 .177       .031
O9     .209 .252 .175       .016
O10    .106 .359 .350       .033
Wat1   .229   .5 .005        .03
Wat2   .079    0 .884        .09
Wat3   .088 .407 .942        .09
Wat4      0   .5   .5        .09
Wat5      0 .093   .5        .08
Wat6   .104    0 .319        .05
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Heulandite-Ca
 
Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 13 (2001) 497-505
High-pressure structural behaviour of heulandite
Sample: P = .0001 GPa (after compression)
_database_code_amcsd 0006869
17.774 17.824 7.438 90 116.38 90 C2/m
atom      x     y     z   occ  Uiso
NaCS1 .1543     0 .6757   .43  .044
KCS1  .1543     0 .6757   .10  .044
CaCS1 .1543     0 .6757 .1625  .044
BaCS1 .1543     0 .6757 .0075  .044
SrCS1 .1543     0 .6757 .2175  .044
CaCS2 .0408    .5 .2003    .5  .028
AlT1  .1796 .1682 .0957  .192 .0142
SiT1  .1796 .1682 .0957  .808 .0142
SiT2  .2109 .4098 .4985  .637 .0143
AlT2  .2109 .4098 .4985  .363 .0143
SiT3  .2088 .1910 .7183  .801 .0138
AlT3  .2088 .1910 .7183  .199 .0138
SiT4  .0643 .2984 .4111  .806 .0145
AlT4  .0643 .2984 .4111  .194 .0145
SiT5      0 .2115     0  .666 .0165
AlT5      0 .2115     0  .334 .0165
O1    .1953    .5  .450        .028
O2    .2316 .1206 .6116        .029
O3    .1854 .1524 .8855        .029
O4    .2403 .1059 .2566        .027
O5        0 .3266    .5        .034
O6    .0833 .1558 .0626        .025
O7    .1271 .2348 .5542        .038
O8    .0094 .2658 .1863        .035
O9    .2099 .2532 .1756        .027
O10   .1151 .3726 .3975        .028
Wat1  .2223    .5 -.009        .048
Wat2  .0795     0  .875        .111
Wat3  .0769 .4172  .969        .062
Wat4      0    .5    .5        .074
Wat5      0 .0909    .5         .21
Wat6   .097     0  .291         .13
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Scolecite
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Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 14 (2002) 567-574
High-pressure structural behaviour of scolecite
Sample: P = .0001 GPa
_database_code_amcsd 0006933
6.533 19.030 9.830 90 109.95 90 Cc
atom     x      y     z  Uiso
Ca   .1613 .14323 .0521 .0132
Si1     .5 .37057     0 .0081
Si2  .2298 .33184 .2001 .0077
Si3  .5400 .08257 .3312 .0075
Al1  .9344 .46209 .0998 .0081
Al2  .3555 .21662 .4338 .0077
O1   .5420  .0315 .4608 .0136
O2   .4472  .0460 .1744 .0110
O3   .3836  .1513 .3156 .0124
O4   .1154  .1998 .4681 .0130
O5   .3535  .2994 .3582 .0105
O6   .0868  .2712 .0905 .0126
O7   .4143  .3587 .1345 .0139
O8   .0767  .3956 .2148 .0135
O9   .7894  .1101 .3565 .0128
O10  .6602  .4369 .0342 .0141
Wat1 .8908  .0803 .1083 .0316
Wat2 .9085  .3260 .4404 .0357
Wat3 .5782  .4454 .3742 .0259
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Scolecite
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Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 14 (2002) 567-574
High-pressure structural behaviour of scolecite
Sample: P = 1.77 GPa
_database_code_amcsd 0006934
6.471 18.804 9.723 90 109.79 90 Cc
atom    x     y    z Uiso
Ca   .163 .1423 .054 .012
Si1    .5 .3701    0 .004
Si2  .231 .3333 .207 .013
Si3  .541 .0835 .332 .004
Al1  .935 .4628 .101 .003
Al2  .361 .2185 .439 .013
O1   .548  .030 .459 .018
O2   .445  .046 .169 .020
O3   .387  .154 .318 .007
O4   .118  .201 .478 .009
O5   .363  .303 .365 .014
O6   .090  .271 .095 .013
O7   .414  .360 .136 .009
O8   .075  .397 .218 .009
O9   .793  .113 .352 .007
O10  .661  .437 .034 .009
Wat1 .899  .077 .112 .033
Wat2 .912  .325 .438 .034
Wat3 .587  .447 .371 .032
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Scolecite
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Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 14 (2002) 567-574
High-pressure structural behaviour of scolecite
Sample: P = 3.38 GPa
_database_code_amcsd 0006935
6.430 18.631 9.363 90 109.60 90 Cc
atom    x     y    z Uiso
Ca   .163 .1414 .053 .010
Si1    .5 .3705    0 .006
Si2  .230 .3342 .208 .009
Si3  .544 .0839 .331 .004
Al1  .935 .4628 .101 .006
Al2  .360 .2189 .443 .009
O1   .561  .031 .467 .011
O2   .446  .048 .175 .018
O3   .386  .153 .319 .009
O4   .113  .201 .473 .009
O5   .369  .302 .371 .016
O6   .086  .273 .098 .007
O7   .413  .362 .137 .015
O8   .066  .398 .222 .006
O9   .793  .113 .352 .005
O10  .657  .434 .033 .005
Wat1 .899  .073 .109 .027
Wat2 .910  .323 .441 .030
Wat3 .594  .447 .370 .025
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Scolecite
Download hom/scolecite.pdf
Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 14 (2002) 567-574
High-pressure structural behaviour of scolecite
Sample: P = .0001 GPa (after compression)
Note: y-coordinate of O5 altered to match bond lengths
_database_code_amcsd 0006936
6.542 18.842 9.863 90 109.89 90 Cc
atom     x      y     z  Uiso
Ca   .1610 .14330 .0512 .0122
Si1     .5 .37076     0 .0072
Si2  .2292 .33187 .1996 .0070
Si3  .5395 .08247 .3307 .0066
Al1  .9339 .46211 .0991 .0075
Al2  .3549 .21648 .4334 .0067
O1   .5412  .0316 .4607 .0133
O2   .4477  .0455 .1738 .0109
O3    .383  .1516 .3154 .0117
O4   .1153  .1995 .4679 .0128
O5   .3529  .2993 .3579 .0091
O6   .0858  .2713 .0902 .0111
O7   .4147  .3586 .1350 .0135
O8   .0759  .3957 .2139 .0126
O9   .7900  .1095 .3570 .0118
O10  .6602  .4369 .0342 .0126
Wat1 .8906  .0807 .1075  .031
Wat2 .9077  .3259 .4393  .035
Wat3 .5785  .4449 .3743  .027
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Bikitaite
Download hom/bikitaite.pdf
Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 15 (2003) 247-255
Effects of pressure on the structure of bikitaite
P = 0.0001 GPa
Locality: King's Mountain, North Carolina, USA
_database_code_amcsd 0006964
8.607 4.956 7.601 89.98 114.38 89.98 P1
atom     x     y     z  Uiso
Li1   .314  .366  .153  .016
Li2   .703  .868  .880  .019
Si1  .1070 .8641 .0995 .0079
Si2  .1038 .8006 .5049 .0089
Si22 .8924 .2995 .4881 .0094
Si23 .6196 .3747 .0650 .0079
Al13 .3805 .8743 .9393 .0086
Al21 .9004 .3643 .9089 .0091
O11  .2644 .7400 .0614 .0121
O12  .0863 .1822 .0454 .0128
O13  .1580 .8280 .3279 .0184
O14  .0542 .4865 .5145 .0196
O15  .2606 .8916 .6949 .0182
O16  .4523 .1969 .0305 .0120
O17  .4100  .325 .4377 .0290
O21  .7311 .2426 .9592 .0117
O22  .9315 .7054 .9751 .0132
O23  .8408 .3284 .6648 .0214
O24  .9368 .9863 .4637 .0188
O25  .7321 .3933 .2968 .0176
O26  .5621 .6772 .9838 .0121
O27  .6008  .822 .5924  .031
H11   .352   .30   .48   .01
H12    .46   .19   .46   .04
H21    .69   .85   .53   .14
H22    .54   .72   .56   .04
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Bikitaite
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Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 15 (2003) 247-255
Effects of pressure on the structure of bikitaite
P = 3.2 GPa
Locality: King's Mountain, North Carolina, USA
_database_code_amcsd 0006965
8.543 4.852 7.377 89.65 114.74 90.34 P1
atom      x     y     z Uiso
Li1    .297  .341  .167 .011
Li2    .677  .843  .833 .010
Si1    .104  .834  .105 .008
Si2   .1038 .8006 .5049 .012
Si22   .892  .296  .496 .011
Si23   .616  .368  .073 .009
Al13   .377  .867  .942 .010
Al21   .898  .334  .934 .009
O11    .259  .713  .056 .014
O12    .089  .165  .074 .013
O13    .157  .746  .327 .017
O14    .056  .514  .581 .011
O15    .263  .947  .703 .013
O16    .460  .178  .074 .011
Wat17  .414  .286  .473 .022
O21    .720  .217  .966 .015
O22    .923  .680  .967 .009
O23    .831  .249  .670 .009
O24    .935  .011  .420 .023
O25    .739  .433  .306 .012
O26    .543  .654  .952 .009
Wat27  .585  .779  .551 .031
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Bikitaite
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Comodi P, Gatta G D, Zanazzi P F
 
European Journal of Mineralogy 15 (2003) 247-255
Effects of pressure on the structure of bikitaite
P = 0.0001 GPa after decompression
Locality: King's Mountain, North Carolina, USA
_database_code_amcsd 0006966
8.605 4.957 7.606 89.93 114.40 89.85 P1
atom     x     y     z  Uiso
Li1   .312  .363  .151  .022
Li2   .702  .866  .878  .022
Si1  .1072 .8644 .0990 .0093
Si2  .1038 .8006 .5049 .0099
Si22 .8925 .2991 .4880 .0101
Si23 .6197 .3747 .0648 .0084
Al13 .3808 .8745 .9391 .0084
Al21 .9003 .3647 .9086 .0095
O11  .2643 .7405 .0616 .0133
O12  .0864 .1824 .0456 .0132
O13  .1599 .8286 .3287 .0196
O14  .0553 .4858 .5144 .0212
O15  .2612 .8924 .6956 .0196
O16  .4524 .1965 .0311 .0127
O17  .4089  .325 .4391  .031
O21  .7316 .2447 .9588 .0122
O22  .9313 .7050 .9758 .0144
O23  .8422 .3278 .6656 .0208
O24  .9370 .9879 .4644 .0202
O25  .7317 .3925 .2968 .0187
O26  .5617 .6785 .9847 .0129
O27  .6010  .822 .5921  .032
H11    .33   .34   .48   .04
H12    .45   .23   .45   .01
H21    .68   .80   .56   .13
H22    .56   .65   .74   .08
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Clinochlore
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Zanazzi P F, Comodi P, Nazzareni S, Andreozzi G B
 
European Journal of Mineralogy 21 (2009) 581-589
Thermal behaviour of chlorite: an in situ single-crystal
and powder diffraction study
Locality: Val Malenco, Italy
Note: T = 25 C
_database_code_amcsd 0007298
5.327 9.233 14.381 90.2 97.2 89.97 C-1
atom       x      y       z  occ  Uiso
MgM1       0      0       0 .913 .0079
FeM1       0      0       0 .087 .0079
MgM2  .00106 .33371 -.00003 .912 .0089
FeM2  .00106 .33371 -.00003 .088 .0089
MgM3 -.00033 .16679  .49998 .940 .0085
FeM3 -.00033 .16679  .49998 .060 .0085
MgM4       0     .5      .5 .946 .0066
FeM4       0     .5      .5 .054 .0066
SiT1  .23159 .16805  .19168 .640 .0076
AlT1  .23159 .16805  .19168 .360 .0076
SiT2  .73199 .00125  .19169 .639 .0077
AlT2  .73199 .00125  .19169 .361 .0077
O1     .1928  .1675   .0768      .0099
O2     .6930  .0005   .0769      .0102
O3     .2133  .3350   .2329      .0163
O4     .5121  .1008   .2330      .0168
O5     .0121  .0687   .2330      .0166
O1     .6922  .3336   .0734      .0109
O2     .1521 -.0006   .4304      .0152
O3     .1382  .3374   .4303      .0158
O4     .6386  .1615   .4309      .0147
H1      .709   .335    .134       .037
H2      .132   .005    .375       .037
H3      .131   .338    .377       .037
H4      .620   .161    .375       .037
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Clinochlore
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Zanazzi P F, Comodi P, Nazzareni S, Andreozzi G B
 
European Journal of Mineralogy 21 (2009) 581-589
Thermal behaviour of chlorite: an in situ single-crystal
and powder diffraction study
Locality: Val Malenco, Italy
Note: T = 301 C
_database_code_amcsd 0007299
5.3454 9.2584 14.435 90.29 97.28 90.00 C-1
atom       x      y       z  occ Uiso
MgM1       0      0       0 .913 .015
FeM1       0      0       0 .087 .015
MgM2   .0011  .3337   .0000 .912 .016
FeM2   .0011  .3337   .0000 .088 .016
MgM3  -.0002  .1671   .5001 .940 .023
FeM3  -.0002  .1671   .5001 .060 .023
MgM4       0     .5      .5 .946 .020
FeM4       0     .5      .5 .054 .020
SiT1   .2322  .1681   .1920 .640 .019
AlT1   .2322  .1681   .1920 .360 .019
SiT2   .7322  .0020   .1918 .639 .018
AlT2   .7322  .0020   .1918 .361 .018
O1     .1928  .1666   .0767      .016
O2     .6925  .0013   .0769      .015
O3     .2248  .3356   .2329      .028
O4     .5078  .0960   .2328      .023
O5     .0078  .0740   .2326      .026
OH1    .6916  .3340   .0741      .017
OH2    .1512 -.0008   .4300      .026
OH3    .1370  .3370   .4297      .027
OH4    .6361  .1615   .4301      .024
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Clinochlore
Download hom/clinochlore.pdf
Zanazzi P F, Comodi P, Nazzareni S, Andreozzi G B
 
European Journal of Mineralogy 21 (2009) 581-589
Thermal behaviour of chlorite: an in situ single-crystal
and powder diffraction study
Locality: Val Malenco, Italy
Note: T = 399 C
_database_code_amcsd 0007300
5.3504 9.2661 14.447 90.31 97.29 90.00 C-1
atom       x      y       z  occ Uiso
MgM1       0      0       0 .913 .018
FeM1       0      0       0 .087 .018
MgM2   .0013  .3337   .0000 .912 .019
FeM2   .0013  .3337   .0000 .088 .019
MgM3  -.0003  .1670   .5000 .940 .026
FeM3  -.0003  .1670   .5000 .060 .026
MgM4       0     .5      .5 .946 .023
FeM4       0     .5      .5 .054 .023
SiT1   .2322  .1678   .1918 .640 .021
AlT1   .2322  .1678   .1918 .360 .021
SiT2   .7324  .0019   .1917 .639 .021
AlT2   .7324  .0019   .1917 .361 .021
O1     .1929  .1666   .0769      .020
O2     .6926  .0008   .0770      .019
O3     .2276  .3354   .2326      .032
O4     .5062  .0949   .2326      .027
O5     .0062  .0761   .2325      .028
OH1    .6915  .3334   .0744      .021
OH2    .1510 -.0014   .4297      .027
OH3    .1374  .3364   .4297      .029
OH4    .6365  .1619   .4301      .026
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 133
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Number of datasets in this page:100
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