American Mineralogist Crystal Structure Database

55 matching records for this search.

Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
American Mineralogist 82 (1997) 729-739
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction
Sample: at T = 315 K
_database_code_amcsd 0001919
13.6334 18.2443 17.8449 90 90.320 90 F2/m
atom      x     y     z occ Uiso
Si1   .3617 .3067 .1255 .76 .023
Al1   .3617 .3067 .1255 .24 .023
Si2   .1370 .3108 .1255 .76 .023
Al2   .1370 .3108 .1255 .24 .023
Si3  -.0536 .0901 .2448 .76 .023
Al3  -.0536 .0901 .2448 .24 .023
Si4  -.1358 .3149   .25 .76 .023
Al4  -.1358 .3149   .25 .24 .023
Si5       0 .2487     0 .76 .023
Al5       0 .2487     0 .24 .023
Ca    .2373     0 .0433 .99 .092
Na    .4736 .0563  .027 .22 .092
O1    .4208 .3046 .0449     .036
O2    .0608 .3051 .0558     .036
O3   -.1298 .2720 .1696     .036
O4   -.1071 .1170 .1683     .036
O5    .1170 .2376 .1771     .036
O6    .1092 .3792 .1808     .036
O7    .2507 .3181 .0985     .036
O8    .0636 .1114 .2503     .036
O9   -.0763     0 .2394     .036
O10    -.25 .3451   .25     .036
Wat1   .085  .089  .060 .41 .112
Wat2   .288  .130  .060     .112
Wat3   .183     0  .190     .112
Wat4   .404     0  .109     .112
Wat5   .383    .5  .075 .66 .112
Wat6   .138    .5  .046 .87 .112
Wat8   .227     0 -.094 .73 .112
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
American Mineralogist 82 (1997) 729-739
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction
Sample: at T = 416 K
_database_code_amcsd 0001920
13.6520 18.1575 17.790 90 90.227 90 F2/m
atom      x     y     z occ Uiso
Si1   .3592 .3034 .1265 .76 .023
Al1   .3592 .3034 .1265 .24 .023
Si2   .1366 .3132 .1280 .76 .023
Al2   .1366 .3132 .1280 .24 .023
Si3  -.0509 .0899 .2427 .76 .023
Al3  -.0509 .0899 .2427 .24 .023
Si4  -.1358 .3157 .2505 .76 .023
Al4  -.1358 .3157 .2505 .24 .023
Si5       0 .2447     0 .76 .023
Al5       0 .2447     0 .24 .023
Ca    .2440     0 .0387 .62 .094
Na     .334  .122  .083 .36 .094
O1    .4191 .3042 .0466     .040
O2    .0557 .2967 .0625     .040
O3   -.1206 .2747 .1693     .040
O4   -.1165 .1193 .1711     .040
O5    .1206 .2380 .1761     .040
O6    .1019 .3807 .1818     .040
O7    .2490 .3256 .0955     .040
O8    .0693 .1092 .2462     .040
O9   -.0644     0 .2494     .040
O10    -.25 .3487   .25     .040
Wat1   .110  .074  .078 .36 .120
Wat2   .250  .139  .059 .64 .120
Wat3   .194     0  .198 .88 .120
Wat4   .417     0  .072 .97 .120
Wat5   .383    .5  .082 .58 .120
Wat6   .110    .5  .051 .98 .120
Wat8   .214     0 -.100 .70 .120
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
American Mineralogist 82 (1997) 729-739
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction
Sample: at T = 441 K
_database_code_amcsd 0001921
13.7200 17.6808 17.4461 90 90 90 Amma
atom      x     y     z occ Uiso
Si1   .1383 .3289 .1327 .76 .036
Al1   .1383 .3289 .1327 .24 .036
Si1p  .1372 .2897 .3782 .76 .036
Al1p  .1372 .2897 .3782 .24 .036
Si3   .0493 .4084 .2760 .76 .036
Al3   .0493 .4084 .2760 .24 .036
Si4   .1359 .1864 .2336 .76 .036
Al4   .1359 .1864 .2336 .24 .036
Si5       0 .2935     0 .76 .036
Al5       0 .2935     0 .24 .036
Na1     .25  .315  .082 .06 .078
Ca1     .25  .315  .082 .11 .078
Na2    .205     0  .251 .04 .078
Ca2    .205     0  .251 .07 .078
Na4     .25    .5 .1119 .11 .078
Ca4     .25    .5 .1119 .19 .078
Na5     .25    .5  .422 .10 .078
Ca5     .25    .5  .422 .17 .078
O1    .0673 .3468 .0577     .052
O1p   .0666 .2668 .4520     .052
O3    .1212 .2417 .1601     .052
O3p   .1232 .2143 .3225     .052
O4    .1015 .3888 .1955     .052
O4p   .1250 .3740 .3375     .052
O7      .25 .3635 .1153     .052
O7p     .25 .2783 .4051     .052
O8    .0652 .1162 .2104     .052
O9    .0672    .5 .2979     .052
O10     .25 .1579 .2265     .052
Wat1   .142     0  .389 .49 .090
Wat2  .0443     0 .5851     .090
Wat3   .107     0 -.052 .58 .090
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
American Mineralogist 82 (1997) 729-739
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction
Sample: at T = 521 K
_database_code_amcsd 0001922
13.5849 17.6213 17.1148 90 90 90 Amma
atom      x     y     z occ Uiso
Si1   .1421 .3381 .1329 .76 .036
Al1   .1421 .3381 .1329 .24 .036
Si1d  .1412 .4124 .1106 .76 .036
Al1d  .1412 .4124 .1106 .24 .036
Si1p  .1394 .2756 .3761 .76 .036
Al1p  .1394 .2756 .3761 .24 .036
Si1pd .1505 .3244 .4364 .76 .036
Al1pd .1505 .3244 .4364 .24 .036
Si3   .0540 .4125 .2866 .76 .036
Al3   .0540 .4125 .2866 .24 .036
Si4   .1370 .1756 .2234 .76 .036
Al4   .1370 .1756 .2234 .24 .036
Si5       0 .3044     0 .76 .036
Al5       0 .3044     0 .24 .036
Na1     .25 .2468 .0494 .11 .078
Ca1     .25 .2468 .0494 .18 .078
Na2    .191     0  .230 .04 .078
Ca2    .191     0  .230 .08 .078
Na4     .25    .5 .1917 .13 .078
Ca4     .25    .5 .1917 .22 .078
Na5     .25    .5  .479 .04 .078
Ca5     .25    .5  .479 .06 .078
O1    .0693 .3568 .0586     .052
O1p   .0777 .2514 .4542     .052
O3    .1339 .2473 .1595     .052
O3d   -.107     0  .412 .57 .052
O3p   .1266 .2081 .3123     .052
O4    .0996 .3971 .1992     .052
O4p   .1021 .3635 .3577     .052
O7      .25 .3698 .1007     .052
O7p     .25 .2749 .4150     .052
O8    .0668 .0996 .2182     .052
O9    .0856    .5 .3101     .052
O10     .25 .1389 .2234     .052
Wat1   .187     0  .390 .34 .090
Wat2   .186     0  .529 .13 .090
Wat3   .053     0  .029 .26 .090
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Analcime
Download hom/analcime.pdf
Cruciani G, Gualtieri A
Download am/vol84/AM84_112.pdf
American Mineralogist 84 (1999) 112-119
Dehydration dynamics of analcime by in situ synchrotron powder diffraction
Sample at T = 298 K
_database_code_amcsd 0002062
13.7295 13.7295 13.7036 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z  occ Uiso
Si1  .1243 .1609 .4141 .575 .038
Al1  .1243 .1609 .4141 .425 .038
Si2  .1619 .4119  .125  .90 .039
Al2  .1619 .4119  .125  .10 .039
Na1  .1343     0   .25  .86 .083
Na2      0   .25  .125  .23 .083
O1   .0990 .3734 .2188      .024
O2   .2219 .1120 .3627      .055
O3   .3582 .2179 .1052      .038
Wat  .1165 .1335  .125      .069
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Analcime
Download hom/analcime.pdf
Cruciani G, Gualtieri A
Download am/vol84/AM84_112.pdf
American Mineralogist 84 (1999) 112-119
Dehydration dynamics of analcime by in situ synchrotron powder diffraction
Sample at T = 632 K
_database_code_amcsd 0002063
13.6717 13.6717 13.5996 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z  occ Uiso
Si1  .1235 .1592 .4134 .575 .058
Al1  .1235 .1592 .4134 .425 .058
Si2  .1657 .4157  .125  .90 .060
Al2  .1657 .4157  .125  .10 .060
Na11 .1167 .0197 .2249  .35 .079
Na12  .184  .182  .057  .06 .079
Na21  .060  .217  .025  .04 .079
O1   .1036 .3773 .2197      .059
O2   .2183 .1065 .3558      .068
O3   .3612 .2214 .1041      .079
Wat   .085 .1647  .125  .11 .066
Download AMC data (View Text File)
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Analcime
Download hom/analcime.pdf
Cruciani G, Gualtieri A
Download am/vol84/AM84_112.pdf
American Mineralogist 84 (1999) 112-119
Dehydration dynamics of analcime by in situ synchrotron powder diffraction
Sample at T = 921 K
_database_code_amcsd 0002064
13.6251 13.6251 13.5870 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z  occ Uiso
Si1  .1222 .1638 .4133 .575 .070
Al1  .1222 .1638 .4133 .425 .070
Si2  .1595 .4095  .125  .90 .047
Al2  .1595 .4095  .125  .10 .047
Na11 .2228 .1055 .0301  .23 .104
Na12 .1698 .1736 .0696  .16 .104
Na2      0   .25  .125  .10 .104
Na3  -.005  .070  .100  .05 .104
O1   .0984 .3741 .2194      .066
O2   .2225 .1122 .3662      .085
O3   .3491 .2210 .1100      .106
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: untreated
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002264
8.133 12.773 7.159 94.23 116.64 87.72 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2681 .9888 .1462 .996  .0152  .0476  .0320 -.0053  .0093 -.0219
Ca   .2681 .9888 .1462 .010  .0152  .0476  .0320 -.0053  .0093 -.0219
K    .2681 .9888 .1462 .004  .0152  .0476  .0320 -.0053  .0093 -.0219
Allo .0090 .1684 .2085  .96  .0089  .0080  .0070 -.0013  .0042  .0005
Silo .0090 .1684 .2085  .04  .0089  .0080  .0070 -.0013  .0042  .0005
Silm .0039 .8205 .2373  .97  .0080  .0073  .0063  .0010  .0038  .0011
Allm .0039 .8205 .2373  .03  .0080  .0073  .0063  .0010  .0038  .0011
Si2o .6917 .1103 .3150       .0078  .0061  .0083 -.0008  .0034  .0006
Si2m .6815 .8818 .3608  .99  .0071  .0063  .0084  .0005  .0038  .0013
Al2m .6815 .8818 .3608  .01  .0071  .0063  .0084  .0005  .0038  .0013
OA1  .0045 .1310 .9663       .0196  .0120  .0079  .0001  .0083  .0014
OA2  .5912 .9973 .2805       .0077  .0066  .0112  .0000  .0034  .0018
OBo  .8126 .1095 .1907       .0126  .0142  .0174 -.0037  .0105 -.0011
OBm  .8201 .8509 .2591       .0147  .0160  .0243  .0048  .0139  .0037
OCo  .0131 .3021 .2698       .0113  .0086  .0154 -.0020  .0063 -.0010
OCm  .0239 .6937 .2288       .0122  .0081  .0145  .0023  .0051  .0025
ODo  .2074 .1091 .3891       .0128  .0132  .0081  .0012  .0023  .0018
ODm  .1832 .8678 .4365       .0141  .0136  .0095 -.0025  .0000 -.0004
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: 1050-3d
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002265
8.141 12.795 7.145 94.04 116.56 87.98 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2691 .9898 .1460 .996  .0150  .0592  .0355 -.0045  .0087 -.0262
Ca   .2691 .9898 .1460 .010  .0150  .0592  .0355 -.0045  .0087 -.0262
K    .2691 .9898 .1460 .004  .0150  .0592  .0355 -.0045  .0087 -.0262
Al1o .0088 .1690 .2090  .91  .0101  .0095  .0082 -.0015  .0045  .0008
Si1o .0088 .1690 .2090  .09  .0101  .0095  .0082 -.0015  .0045  .0008
Si1m .0039 .8200 .2366  .96  .0090  .0088  .0073  .0009  .0041  .0014
Al1m .0039 .8200 .2366  .04  .0090  .0088  .0073  .0009  .0041  .0014
Si2o .6921 .1104 .3159  .98  .0089  .0082  .0094 -.0002  .0038  .0010
Al2o .6921 .1104 .3159  .02  .0089  .0082  .0094 -.0002  .0038  .0010
Si2m .6825 .8816 .3600  .97  .0086  .0082  .0098  .0006  .0042  .0016
Al2m .6825 .8816 .3600  .03  .0086  .0082  .0098  .0006  .0042  .0016
OA1  .0048 .1320 .9681       .0206  .0156  .0092 -.0002  .0079  .0012
OA2  .5935 .9971 .2807       .0101  .0090  .0138  .0000  .0045  .0027
OBo  .8134 .1108 .1911       .0144  .0168  .0195 -.0039  .0112 -.0005
OBm  .8205 .8513 .2573       .0158  .0189  .0246  .0043  .0135  .0014
OCo  .0142 .3017 .2705       .0128  .0112  .0167 -.0024  .0062 -.0008
OCm  .0240 .6933 .2296       .0126  .0101  .0150  .0026  .0037  .0018
ODo  .2059 .1094 .3885       .0147  .0157  .0101  .0007  .0028  .0018
ODm  .1833 .8684 .4345       .0162  .0159  .0113 -.0025  .0010 -.0014
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: 1060-6d
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002266
8.170 12.811 7.141 93.79 116.53 88.09 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2706 .9912 .1456 .996  .0147  .0668  .0419 -.0061  .0099 -.0331
Ca   .2706 .9912 .1456 .010  .0147  .0668  .0419 -.0061  .0099 -.0331
K    .2706 .9912 .1456 .004  .0147  .0668  .0419 -.0061  .0099 -.0331
Al1o .0091 .1692 .2102  .84  .0121  .0097  .0094 -.0029  .0058  .0004
Si1o .0091 .1692 .2102  .16  .0121  .0097  .0094 -.0029  .0058  .0004
Si1m .0042 .8194 .2356  .93  .0108  .0097  .0085  .0013  .0052  .0011
Al1m .0042 .8194 .2356  .07  .0108  .0097  .0085  .0013  .0052  .0011
Si2o .6930 .1109 .3179  .95  .0110  .0075  .0111 -.0009  .0050  .0006
Al2o .6930 .1109 .3179  .05  .0110  .0075  .0111 -.0009  .0050  .0006
Si2m .6842 .8815 .3588  .96  .0103  .0080  .0111 -.0003  .0049  .0011
Al2m .6842 .8815 .3588  .04  .0103  .0080  .0111 -.0003  .0049  .0011
OA1  .0046 .1335 .9711       .0253  .0156  .0134 -.0016  .0116  .0021
OA2  .5944 .9964 .2813       .0122  .0091  .0169 -.0008  .0054  .0012
OBo  .8144 .1126 .1936       .0177  .0191  .0230 -.0033  .0132  .0009
OBm  .8211 .8515 .2553       .0192  .0189  .0305  .0032  .0170 -.0001
OCo  .0154 .3013 .2697       .0146  .0147  .0194 -.0031  .0081 -.0021
OCm  .0244 .6926 .2308       .0149  .0103  .0194  .0024  .0062  .0019
ODo  .2036 .1111 .3900       .0173  .0146  .0137 -.0022  .0041  .0020
ODm  .1830 .8683 .4330       .0165  .0171  .0118 -.0020  .0018 -.0003
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: 1070-7d
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002267
8.140 12.791 7.132 93.94 116.54 88.46 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2704 .9937 .1441 .996  .0161  .0811  .0470 -.0053  .0093 -.0413
Ca   .2704 .9937 .1441 .010  .0161  .0811  .0470 -.0053  .0093 -.0413
K    .2704 .9937 .1441 .004  .0161  .0811  .0470 -.0053  .0093 -.0413
Al1o .0089 .1681 .2105  .78  .0115  .0107  .0082 -.0028  .0049  .0005
Si1o .0089 .1681 .2105  .22  .0115  .0107  .0082 -.0028  .0049  .0005
Si1m .0039 .8185 .2348  .92  .0100  .0103  .0082  .0015  .0044  .0015
Al1m .0039 .8185 .2348  .08  .0100  .0103  .0082  .0015  .0044  .0015
Si2o .6921 .1100 .3172  .94  .0101  .0085  .0103 -.0010  .0042  .0007
Al2o .6921 .1100 .3172  .06  .0101  .0085  .0103 -.0010  .0042  .0007
Si2m .6837 .8807 .3585  .92  .0097  .0083  .0106  .0001  .0044  .0013
Al2m .6837 .8807 .3585  .08  .0097  .0083  .0106  .0001  .0044  .0013
OA1  .0057 .1331 .9728       .0241  .0185  .0132 -.0006  .0111  .0025
OA2  .5930 .9955 .2803       .0116  .0107  .0147 -.0011  .0042  .0024
OBo  .8153 .1109 .1933       .0171  .0217  .0203 -.0054  .0120 -.0003
OBm  .8206 .8501 .2546       .0173  .0207  .0252  .0034  .0134  .0009
OCo  .0140 .2992 .2720       .0142  .0159  .0172 -.0030  .0060 -.0015
OCm  .0237 .6920 .2279       .0156  .0111  .0176  .0022  .0049  .0019
ODo  .2035 .1102 .3882       .0165  .0166  .0122  .0003  .0040  .0024
ODm  .1842 .8682 .4324       .0178  .0170  .0122 -.0025  .0006 -.0009
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: 1080-7d
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002268
8.142 12.782 7.136 94.00 116.51 88.13 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2699 .9911 .1453 .996  .0123  .0666  .0389 -.0036  .0070 -.0326
Ca   .2699 .9911 .1453 .010  .0123  .0666  .0389 -.0036  .0070 -.0326
K    .2699 .9911 .1453 .004  .0123  .0666  .0389 -.0036  .0070 -.0326
Al1o .0089 .1687 .2098  .90  .0093  .0091  .0068 -.0018  .0037  .0005
Si1o .0089 .1687 .2098  .10  .0093  .0091  .0068 -.0018  .0037  .0005
Si1m .0041 .8193 .2357  .95  .0085  .0085  .0066  .0012  .0037  .0010
Al1m .0041 .8193 .2357  .05  .0085  .0085  .0066  .0012  .0037  .0010
Si2o .6923 .1103 .3167  .98  .0082  .0071  .0086 -.0005  .0033  .0006
Al2o .6923 .1103 .3167  .02  .0082  .0071  .0086 -.0005  .0033  .0006
Si2m .6833 .8812 .3593  .97  .0081  .0071  .0088  .0004  .0036  .0011
Al2m .6833 .8812 .3593  .03  .0081  .0071  .0088  .0004  .0036  .0011
OA1  .0048 .1323 .9700       .0197  .0161  .0102  .0004  .0083  .0027
OA2  .5941 .9966 .2812       .0105  .0081  .0129  .0003  .0041  .0024
OBo  .8138 .1112 .1923       .0155  .0167  .0186 -.0037  .0108 -.0003
OBm  .8203 .8504 .2558       .0152  .0198  .0246  .0042  .0135  .0009
OCo  .0149 .3010 .2708       .0114  .0128  .0163 -.0022  .0053 -.0013
OCm  .0237 .6928 .2291       .0116  .0104  .0155  .0021  .0031  .0011
ODo  .2045 .1103 .3888       .0148  .0162  .0096  .0016  .0024  .0020
ODm  .1839 .8682 .4335       .0147  .0153  .0106 -.0014  .0000 -.0007
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: 1080-10d
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002269
8.154 12.794 7.129 93.81 116.54 88.48 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2705 .9932 .1441 .996  .0148  .0793  .0496 -.0074  .0010 -.0427
Ca   .2705 .9932 .1441 .010  .0148  .0793  .0496 -.0074  .0010 -.0427
K    .2705 .9932 .1441 .004  .0148  .0793  .0496 -.0074  .0010 -.0427
Al1o .0095 .1685 .2109  .78  .0115  .0101  .0085 -.0032  .0055  .0001
Si1o .0095 .1685 .2109  .22  .0115  .0101  .0085 -.0032  .0055  .0001
Si1m .0045 .8186 .2343  .90  .0102  .0102  .0077  .0014  .0045  .0008
Al1m .0045 .8186 .2343  .10  .0102  .0102  .0077  .0014  .0045  .0008
Si2o .6922 .1102 .3180  .94  .0098  .0078  .0110 -.0009  .0046  .0004
Al2o .6922 .1102 .3180  .06  .0098  .0078  .0110 -.0009  .0046  .0004
Si2m .6843 .8808 .3581  .94  .0094  .0080  .0110 -.0007  .0048  .0007
Al2m .6843 .8808 .3581  .06  .0094  .0080  .0110 -.0007  .0048  .0007
OA1  .0052 .1337 .9735       .0258  .0146  .0156 -.0033  .0131  .0018
OA2  .5937 .9953 .2805       .0106  .0104  .0173 -.0016  .0055  .0016
OBo  .8154 .1113 .1942       .0182  .0194  .0244 -.0046  .0148 -.0007
OBm  .8199 .8504 .2527       .0182  .0201  .0323  .0020  .0179 -.0014
OCo  .0151 .2993 .2705       .0147  .0151  .0210 -.0047  .0083 -.0037
OCm  .0247 .6920 .2284       .0149  .0115  .0192  .0030  .0055  .0012
ODo  .2027 .1110 .3891       .0157  .0156  .0127 -.0010  .0040  .0018
ODm  .1848 .8686 .4315       .0152  .0168  .0124 -.0013  .0005 -.0017
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: 1090-7d
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002270
8.160 12.802 7.130 93.72 116.42 88.61 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2711 .9946 .1432 .996  .0146  .0798  .0476 -.0018  .0070 -.0372
Ca   .2711 .9946 .1432 .010  .0146  .0798  .0476 -.0018  .0070 -.0372
K    .2711 .9946 .1432 .004  .0146  .0798  .0476 -.0018  .0070 -.0372
Al1o .0088 .1691 .2112  .75  .0122  .0120  .0089 -.0026  .0050  .0008
Si1o .0088 .1691 .2112  .25  .0122  .0120  .0089 -.0026  .0050  .0008
Si1m .0043 .8182 .2340  .90  .0112  .0116  .0088  .0013  .0050  .0016
Al1m .0043 .8182 .2340  .10  .0112  .0116  .0088  .0013  .0050  .0016
Si2o .6927 .1104 .3191  .92  .0109  .0091  .0115 -.0004  .0049  .0012
Al2o .6927 .1104 .3191  .08  .0109  .0091  .0115 -.0004  .0049  .0012
Si2m .6850 .8807 .3573  .93  .0107  .0090  .0114  .0007  .0047  .0015
Al2m .6850 .8807 .3573  .07  .0107  .0090  .0114  .0007  .0047  .0015
OA1  .0051 .1339 .9752       .0257  .0209  .0153  .0013  .0118  .0043
OA2  .5950 .9956 .2807       .0135  .0113  .0170 -.0002  .0053  .0027
OBo  .8158 .1123 .1952       .0182  .0239  .0232 -.0047  .0130  .0014
OBm  .8204 .8510 .2519       .0177  .0218  .0294  .0045  .0150  .0018
OCo  .0162 .2993 .2710       .0148  .0167  .0183 -.0026  .0054 -.0009
OCm  .0236 .6920 .2292       .0145  .0132  .0187  .0027  .0048  .0017
ODo  .2021 .1107 .3894       .0168  .0186  .0139  .0010  .0031  .0039
ODm  .1840 .8682 .4308       .0179  .0191  .0127 -.0023  .0013 -.0009
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Albite
Download hom/albite.pdf
Meneghinello E, Alberti A, Cruciani G
Download am/vol84/AM84_1144.pdf
American Mineralogist 84 (1999) 1144-1151
Order-disorder process in the tetrahedral sites af albite
Sample: 1090-12d
Locality: Stintino, Sardinia, Italy
_database_code_amcsd 0002271
8.152 12.831 7.110 93.46 116.52 89.72 C-1
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2727 .0020 .1373 .996  .0141  .1261  .0703  .0037  .0052 -.0620
Ca   .2727 .0020 .1373 .010  .0141  .1261  .0703  .0037  .0052 -.0620
K    .2727 .0020 .1373 .004  .0141  .1261  .0703  .0037  .0052 -.0620
Al1o .0091 .1667 .2135  .43  .0117  .0130  .0096 -.0019  .0050  .0013
Si1o .0091 .1667 .2135  .57  .0117  .0130  .0096 -.0019  .0050  .0013
Si1m .0049 .8159 .2307  .75  .0112  .0126  .0093  .0026  .0050  .0020
Al1m .0049 .8159 .2307  .25  .0112  .0126  .0093  .0026  .0050  .0020
Si2o .6914 .1089 .3203  .83  .0112  .0105  .0122  .0003  .0051  .0014
Al2o .6914 .1089 .3203  .17  .0112  .0105  .0122  .0003  .0051  .0014
Si2m .6851 .8787 .3549  .85  .0114  .0100  .0121  .0010  .0052  .0020
Al2m .6851 .8787 .3549  .15  .0114  .0100  .0121  .0010  .0052  .0020
OA1  .0048 .1349 .9810       .0241  .0203  .0180  .0044  .0118  .0043
OA2  .5944 .9929 .2795       .0126  .0151  .0193  .0011  .0062  .0036
OBo  .8196 .1094 .1976       .0171  .0279  .0257 -.0031  .0129  .0037
OBm  .8183 .8487 .2475       .0167  .0292  .0316  .0072  .0149  .0051
OCo  .0177 .2929 .2740       .0147  .0213  .0191 -.0026  .0062 -.0015
OCm  .0218 .6895 .2223       .0158  .0170  .0202  .0039  .0050  .0024
ODo  .1983 .1113 .3889       .0181  .0204  .0151  .0031  .0058  .0043
ODm  .1872 .8681 .4282       .0180  .0192  .0162 -.0007  .0032 -.0028
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Yugawaralite
Download hom/yugawaralite.pdf
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C
Download am/vol86/AM86_185.pdf
American Mineralogist 86 (2001) 185-192
In situ dehydration of yugawaralite
Sample: at T = 315 K
_database_code_amcsd 0002627
6.73200 14.0157 10.0607 90 111.189 90 Pc
atom    x     y     z occ  Uiso
Si1  .338 .1498  .984     .0049
Si2  .704 .0352  .192     .0049
Si3  .407 .1250  .697     .0049
Si4  .019 .4750  .438     .0049
Si5  .354 .3718  .962     .0049
Si6  .736 .5005 .6260     .0049
Al1     0 .0062     0     .0049
Al2  .389 .3555  .652     .0049
O1   .102 .1053  .943      .007
O2   .848  .046  .095      .007
O3   .187  .078  .593      .007
O4   .514  .113  .133      .007
O5   .429  .125  .861      .007
O6   .615 .0730  .687      .007
O7   .853 .0613  .353      .007
O8   .334 .2634  .008      .007
O9   .408 .2329  .643      .007
O10  .159 .4283  .986      .007
O11  .832  .482  .502      .007
O12  .162 .3808  .503      .007
O13  .576 .4086  .082      .007
O14  .360  .392  .807      .007
O15  .624 .4022  .645      .007
O16  .935  .467  .266      .007
Ca   .041 .2169  .424      .012
OW1  .985  .250  .177 .86  .020
OW1a  .04   .29   .21 .14  .020
OW2  .897  .234  .620      .020
OW3  .676  .284  .334      .020
OW4  .341  .150  .351 .88  .020
OW4a  .32   .13   .28 .12  .020
OW5  .793  .259  .912 .29  .020
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Yugawaralite
Download hom/yugawaralite.pdf
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C
Download am/vol86/AM86_185.pdf
American Mineralogist 86 (2001) 185-192
In situ dehydration of yugawaralite
Sample: at T = 454 K
_database_code_amcsd 0002628
6.75075 14.0285 10.0289 90 111.216 90 Pc
atom     x     y     z occ  Uiso
Si1   .336 .1480  .980     .0089
Si2   .706 .0353  .190     .0089
Si3   .408 .1281  .690     .0089
Si4   .019 .4764  .440     .0089
Si5   .353 .3715  .961     .0089
Si6   .730 .5034 .6232     .0089
Al1      0 .0036     0     .0089
Al2   .381 .3541  .647     .0089
O1    .103  .103  .946      .015
O2    .853  .050  .096      .015
O3    .192  .080  .585      .015
O4    .516  .112  .127      .015
O5    .422  .128  .853      .015
O6    .608 .0713  .677      .015
O7    .848 .0635  .353      .015
O8    .325 .2620 -.001      .015
O9    .401 .2328  .623      .015
O10   .158 .4268  .984      .015
O11   .828  .486  .500      .015
O12   .149 .3798  .504      .015
O13   .579 .4038  .079      .015
O14   .360  .390  .805      .015
O15   .605 .4072  .634      .015
O16   .918  .462  .268      .015
Ca    .011 .2214  .445      .026
OW1   .059  .235  .219 .99  .059
OW1a .0050 .3430 .1970 .01  .059
OW2   .867  .231  .618      .059
OW3   .664  .281  .331      .059
OW4  .3050 .1520  .330 .11  .059
OW4a   .33  .087   .30 .20  .059
OW5   .835  .231  .954 .38  .059
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Yugawaralite
Download hom/yugawaralite.pdf
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C
Download am/vol86/AM86_185.pdf
American Mineralogist 86 (2001) 185-192
In situ dehydration of yugawaralite
Sample: at T = 581 K
_database_code_amcsd 0002629
6.7836 13.9842 10.0736 90 111.443 90 Pc
atom    x      y    z occ  Uiso
Si1  .337  .1503 .986     .0168
Si2  .707  .0324 .194     .0168
Si3  .405  .1267 .694     .0168
Si4  .021  .4717 .462     .0168
Si5  .357  .3693 .965     .0168
Si6  .730  .5056 .645     .0168
Al1     0 -.0022    0     .0168
Al2  .385  .3548 .652     .0168
O1   .112   .101 .965      .027
O2   .835   .034 .087      .027
O3   .172   .092 .593      .027
O4   .531   .114 .126      .027
O5   .414   .132 .855      .027
O6   .611  .0743 .683      .027
O7   .874   .067 .346      .027
O8   .330  .2632 .019      .027
O9   .425  .2333 .640      .027
O10  .175   .437 .983      .027
O11  .845   .492 .532      .027
O12  .157  .3741 .504      .027
O13  .567   .405 .093      .027
O14  .364   .391 .811      .027
O15  .611   .405 .639      .027
O16  .902   .456 .293      .027
Ca   .034  .2224 .434      .033
OW1  .060   .242 .202      .128
OW2  .814   .235 .557      .128
OW3  .674   .264 .374 .53  .128
OW4a  .33   .100  .27 .31  .128
OW5   .87    .22  .99 .23  .128
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Bikitaite
Download hom/bikitaite.pdf
Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G
Download am/vol89/AM89_94.pdf
American Mineralogist 89 (2004) 94-101
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study
Sample: T = 30 C
_database_code_amcsd 0003188
8.6121 4.9579 7.6040 89.892 114.423 89.955 P1
atom      x     y     z Biso
Li1    .270  .395  .128  4.5
Li2    .659  .876  .831  4.5
Al13   .373  .896  .942  3.0
Al21   .880  .392  .910  3.0
Si11   .086  .871  .100  3.7
Si12  .1038 .8006 .5049  3.7
Si22   .885  .324  .491  3.7
Si23   .607  .385  .068  3.7
O11    .256  .787  .068  3.1
O12    .049  .184  .035  3.1
O13    .152  .848  .328  3.1
O14    .055  .496  .526  3.1
O15    .261  .933  .690  3.1
O16    .423  .228  .020  3.1
O21    .714  .240  .958  2.3
O22    .899  .732  .963  2.3
O23    .828  .345  .667  3.1
O24    .953  .020  .475  3.1
O25    .738  .432  .292  3.1
O26    .543  .678  .973  2.3
Wat17  .412  .366  .413  3.0
Wat27  .583  .849  .541  3.0
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Bikitaite
Download hom/bikitaite.pdf
Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G
Download am/vol89/AM89_94.pdf
American Mineralogist 89 (2004) 94-101
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study
Sample: T = 280 C
_database_code_amcsd 0003189
8.6140 4.9721 7.5510 89.753 114.273 90.154 P1
atom      x     y     z occ Biso
Li1    .286  .374  .128      8.3
Li2    .674  .871  .843      8.3
Al13   .376  .876  .924      1.2
Al21   .883  .376  .896      1.2
Si11   .092  .863  .080      2.2
Si12  .1038 .8006 .5049      2.2
Si22   .886  .321  .487      2.2
Si23  .6120  .363  .059      2.2
O11    .251  .756  .038      2.1
O12    .063  .180  .021      2.1
O13    .134  .834  .309      2.4
O14    .051  .513  .561      2.4
O15    .252  .952  .684      2.4
O16    .437  .195  .018      2.1
O21    .728  .237  .960      2.9
O22    .912  .720  .943      2.9
O23    .806  .352  .646      2.4
O24    .961  .019  .497      2.4
O25    .715  .368  .292      2.4
O26    .554  .667  .980      2.9
Wat17  .398  .277  .411 .66  14.
Wat27  .542  .810  .558 .77  14.
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Bikitaite
Download hom/bikitaite.pdf
Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G
Download am/vol89/AM89_94.pdf
American Mineralogist 89 (2004) 94-101
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study
Sample: T = 400
_database_code_amcsd 0003190
8.6269 4.9871 7.5718 89.765 114.097 90.160 P1
atom      x     y     z occ Biso
Li1    .314  .356  .160      7.1
Li2    .718  .844  .914      7.1
Al13   .384  .859  .933      3.6
Al21   .889  .336  .899      3.6
Si11   .102  .851  .078      5.6
Si12  .1038 .8006 .5049      5.6
Si22   .883  .292  .484      5.6
Si23   .617  .334  .074      5.6
O11    .246  .706  .020      4.6
O12    .085  .179  .029      4.6
O13    .124  .819  .301      5.0
O14    .024  .522  .538      5.0
O15    .266  .882  .695      5.0
O16    .436  .188  .014      4.6
O21    .723  .242  .951      4.2
O22    .936  .673  .952      4.2
O23    .813  .343  .650      5.0
O24    .946  .985  .489      5.0
O25    .736  .419  .296      5.0
O26    .550  .629  .975      4.2
Wat17  .526  .333  .416 .36  15.
Wat27  .633  .793  .625 .41  15.
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Bikitaite
Download hom/bikitaite.pdf
Ferro O, Quartieri S, Vezzalini G, Ceriani C, Fois E, Gamba A, Cruciani G
Download am/vol89/AM89_94.pdf
American Mineralogist 89 (2004) 94-101
Dehydration dynamics of bikitaite: I. In situ synchrotron powder X-ray diffraction study
Sample: T = 468
_database_code_amcsd 0003191
8.6274 4.9898 7.5729 89.737 114.072 90.169 P1
atom     x     y     z Biso
Li1   .320  .352  .167  7.2
Li2   .718  .859  .911  7.2
Al13  .377  .874  .931  4.1
Al21  .891  .357  .895  4.1
Si11  .105  .866  .090  4.5
Si12 .1038 .8006 .5049  4.5
Si22  .886  .313  .494  4.5
Si23  .618  .367  .068  4.5
O11   .264  .727  .055  4.3
O12   .083  .191  .039  4.3
O13   .135  .808  .310  5.0
O14   .044  .520  .559  5.0
O15   .267  .914  .687  5.0
O16   .445  .190  .018  4.3
O21   .738  .246  .972  4.6
O22   .938  .684  .972  4.6
O23   .795  .326  .644  5.0
O24   .954  .012  .479  5.0
O25   .721  .380  .299  5.0
O26   .559  .673  .997  4.6
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Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Wat represents an unknown distribution across the Wat sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001,Wat8.06]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-RT, T = 25 C
_database_code_amcsd 0003579
20.291 23.840 12.807 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18888 .18535  .6719  .24  .0252  .0267   .020  .0284 -.0007   .0024 -.0020
Si1    .18888 .18535  .6719  .76  .0252  .0267   .020  .0284 -.0007   .0024 -.0020
Al2    .19034 .02428  .3298  .33  .0276   .030  .0295  .0222  .0003  -.0020 -.0014
Si2    .19034 .02428  .3298  .67  .0276   .030  .0295  .0222  .0003  -.0020 -.0014
Al3    .07700 .18526  .8355  .26  .0250  .0264   .019  .0295  .0005   .0002  .0010
Si3    .07700 .18526  .8355  .74  .0250  .0264   .019  .0295  .0005   .0002  .0010
Al4    .07744 .02186  .1645  .26  .0257   .025  .0285  .0232  .0005   .0005  .0005
Si4    .07744 .02186  .1645  .74  .0257   .025  .0285  .0232  .0005   .0005  .0005
Al5    .22159 .08334  .5383  .07  .0257   .026   .024  .0262 -.0005   .0007 -.0032
Si5    .22159 .08334  .5383  .93  .0257   .026   .024  .0262 -.0005   .0007 -.0032
Al6    .12247 .08391  .9660  .05  .0250   .025   .023  .0262 -.0007  -.0000  .0047
Si6    .12247 .08391  .9660  .95  .0250   .025   .023  .0262 -.0007  -.0000  .0047
O1      .1887    .25  .6288        .039   .062   .019 .03577   .000  .00593   .000
O2      .1191  .1713  .7297        .044   .044   .041   .046  -.002    .010  -.004
O3      .1962  .1456  .5686        .044   .057   .032   .041   .006    .000  -.006
O4      .1897  .0703  .4254        .048   .065   .046   .033   .001   -.006  -.009
O5      .1183  .0321  .2727        .048   .038   .067   .038  -.000   -.006  -.006
O6      .0899    .25  .8737        .035   .042   .023 .03829   .000 -.00304   .000
O7          0  .1755  .8034        .043   .027   .044   .055   .000       0  -.010
O8          0  .0258  .1946        .048   .031   .070   .041   .000       0   .003
O9      .1960  .0388  .6221        .059   .099   .037   .039  -.005    .014   .008
O10     .0986  .1457  .9338        .048   .071   .029   .042   .002   -.005   .006
O11     .0950  .0721  .0820        .052   .073   .044   .037  -.004    .016   .009
O12     .2005  .0819  .9702        .078   .025   .099   .110  -.002    .000   .039
O13     .0952  .0385  .8859        .058   .096   .032   .045  -.005   -.016  -.010
O14       .25  .1752    .75        .051   .049   .048   .053   .000   -.019   .000
O15       .25 -.0395    .75        .054   .046   .071   .043   .000   -.005   .000
Wat1      0     .179   .108  .48   .144
Wat2   .190     .162   .207  .42   .101
Wat3   .194      .25   .045  .47   .110
Wat4   .110     .165   .403  .38   .131
Wat5      0     .164   .592  .36   .113
Wat6      0     .030   .410  .42   .137
Wat7   .071     .124   .402  .36   .109
Wat8   .050     .076   .619  .40   .140
Wat9   .153      .25   .235  .32   .057
Wat10  .130      .25   .082  .37   .144
Wat11  .208      .25   .405  .21   .125
Wat12    .197    .25   .233  .37   .091
Wat13       0   .086   .414  .24   .103
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-150, T = 150 C
_database_code_amcsd 0003580
20.299 23.746 12.814 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18772 .18509  .6730  .22  .0348  .0373  .0278  .0392 -.0004   .0042 -.0032
Si1    .18772 .18509  .6730  .78  .0348  .0373  .0278  .0392 -.0004   .0042 -.0032
Al2    .18924 .02419  .3300  .30  .0370  .0407  .0393  .0309  .0012  -.0049 -.0014
Si2    .18924 .02419  .3300  .70  .0370  .0407  .0393  .0309  .0012  -.0049 -.0014
Al3    .07707 .18423  .8381  .23  .0358  .0334  .0284  .0454  .0007   .0024  .0038
Si3    .07707 .18423  .8381  .77  .0358  .0334  .0284  .0454  .0007   .0024  .0038
Al4    .07787 .02185  .1628  .23  .0339  .0324  .0382  .0311  .0016  -.0009  .0027
Si4    .07787 .02185  .1628  .77  .0339  .0324  .0382  .0311  .0016  -.0009  .0027
Al5    .21928 .08334  .5382  .04  .0338  .0351  .0322  .0341 -.0016   .0002 -.0061
Si5    .21928 .08334  .5382  .96  .0338  .0351  .0322  .0341 -.0016   .0002 -.0061
Al6    .12439 .08374  .9624  .03  .0352  .0349  .0325  .0380 -.0021  -.0022  .0060
Si6    .12439 .08374  .9624  .97  .0352  .0349  .0325  .0380 -.0021  -.0022  .0060
O1      .1827    .25  .6340        .055   .081   .032   .050      0    .003      0
O2      .1190  .1666  .7333        .055   .049   .052   .062  -.004    .015  -.005
O3      .1948  .1453  .5706        .060   .085   .042   .052   .013    .000  -.017
O4      .1922  .0710  .4228        .059   .080   .051   .044   .002   -.015  -.011
O5      .1170  .0315  .2726        .065   .057   .086   .052   .008   -.016  -.011
O6      .0880    .25  .8667        .058   .075   .029   .069      0    .004      0
O7          0  .1696  .8097        .063   .033   .062   .092      0       0   .006
O8          0  .0261  .1915        .071   .030   .090   .091      0       0  -.017
O9      .1869  .0393  .6189        .073   .113   .051   .053  -.013    .015   .003
O10     .1020  .1467  .9367        .062   .095   .035   .054   .009   -.009   .006
O11     .0985  .0678  .0756        .071   .103   .061   .047  -.005    .014   .017
O12     .2029  .0778  .9580        .091   .040   .122   .111  -.002   -.003   .028
O13     .0925  .0427  .8759        .068   .087   .047   .068  -.010   -.004  -.014
O14       .25  .1756    .75        .064   .055   .055   .081      0   -.021      0
O15       .25 -.0320    .75        .073   .055   .110   .053      0   -.015      0
Ca1     .0717  .0787  .6767 .278   .068   .075   .048   .080  -.009   -.018   .005
Ca2         0  .0278  .3690 .031   .059
Ca3         0  .1453  .0865 .083   .083
Wat1     .038   .077   .639  .31   .115
Wat2     .297   .226   .493  .14   .109
Wat3     .051   .079   .483  .16   .126
Wat4        0   .151   .588  .09   .123
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-350, T = 350 C
_database_code_amcsd 0003581
20.053 23.838 12.850 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18703 .18526  .6745  .23  .0381  .0419  .0319  .0404  .0013   .0009 -.0040
Si1    .18703 .18526  .6745  .77  .0381  .0419  .0319  .0404  .0013   .0009 -.0040
Al2    .18929 .02486  .3301  .31  .0413  .0460  .0458  .0319  .0025  -.0037 -.0033
Si2    .18929 .02486  .3301  .69  .0413  .0460  .0458  .0319  .0025  -.0037 -.0033
Al3    .07692 .18450  .8410  .23  .0412  .0367  .0322  .0547  .0020   .0046  .0066
Si3    .07692 .18450  .8410  .77  .0412  .0367  .0322  .0547  .0020   .0046  .0066
Al4    .07832 .02062  .1630  .20  .0391  .0339  .0463  .0368  .0000  -.0000  .0008
Si4    .07832 .02062  .1630  .80  .0391  .0339  .0463  .0368  .0000  -.0000  .0008
Al5    .21870 .08387  .5390  .05  .0407  .0439  .0396  .0383 -.0030   .0002 -.0079
Si5    .21870 .08387  .5390  .95  .0407  .0439  .0396  .0383 -.0030   .0002 -.0079
Al6    .12429 .08451  .9639  .04  .0443  .0462  .0404  .0460 -.0038  -.0042  .0075
Si6    .12429 .08451  .9639  .96  .0443  .0462  .0404  .0460 -.0038  -.0042  .0075
O1      .1823    .25  .6386        .058   .082   .034   .056      0    .002      0
O2      .1200  .1655  .7383        .063   .061   .058   .070  -.006    .019  -.004
O3      .1922  .1439  .5741        .066   .087   .052   .057   .011   -.000  -.020
O4      .1916  .0690  .4263        .067   .088   .061   .050   .002   -.014  -.017
O5      .1176  .0301  .2715        .072   .060   .098   .057   .007   -.017  -.008
O6      .0873    .25  .8671        .066   .081   .034   .083      0    .002      0
O7          0  .1689  .8104        .068   .032   .076   .094      0       0  -.000
O8          0  .0221  .1882        .085   .039   .114   .100      0       0  -.021
O9      .1902  .0398  .6243        .087   .142   .057   .060  -.019    .014   .009
O10     .1007  .1465  .9392        .071   .104   .042   .064   .004   -.007   .011
O11     .0987  .0650  .0743        .078   .105   .071   .056  -.004    .015   .024
O12     .2030  .0806  .9588        .106   .041   .148   .128  -.004   -.011   .036
O13     .0950  .0439  .8735        .078   .104   .055   .073  -.020   -.004  -.014
O14       .25  .1745    .75        .071   .061   .074   .077      0   -.027      0
O15       .25 -.0339    .75        .079   .059   .120   .056      0   -.019      0
Ca1     .0785  .0797  .6956 .284   .084   .124   .055   .072  -.012   -.020   .003
Ca2         0  .0859  .7456 .135   .115
Ca3         0  .1388  .0729 .028   .070
Ca3b        0  .0862 -.0469 .022   .062
Ca4     .1944  .0807  .7831 .109   .069
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-500, T = 500 C
_database_code_amcsd 0003582
20.041 23.814 12.869 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18720 .18501  .6746  .22  .0427  .0475  .0363  .0441  .0009   .0012 -.0054
Si1    .18720 .18501  .6746  .78  .0427  .0475  .0363  .0441  .0009   .0012 -.0054
Al2    .18952 .02465  .3305  .30 .04557  .0487  .0519  .0359  .0024  -.0051 -.0027
Si2    .18952 .02465  .3305  .70 .04557  .0487  .0519  .0359  .0024  -.0051 -.0027
Al3    .07665 .18452  .8404  .24  .0463  .0405  .0371  .0613  .0023   .0061  .0073
Si3    .07665 .18452  .8404  .76  .0463  .0405  .0371  .0613  .0023   .0061  .0073
Al4    .07831 .01987  .1633  .23  .0442  .0380  .0533  .0410 -.0003   .0009  .0013
Si4    .07831 .01987  .1633  .77  .0442  .0380  .0533  .0410 -.0003   .0009  .0013
Al5    .21889 .08420  .5376  .04  .0448  .0468  .0451  .0422 -.0024   .0002 -.0080
Si5    .21889 .08420  .5376  .96  .0448  .0468  .0451  .0422 -.0024   .0002 -.0080
Al6    .12373 .08518  .9669  .04  .0483  .0489  .0459  .0499 -.0042  -.0044  .0081
Si6    .12373 .08518  .9669  .96  .0483  .0489  .0459  .0499 -.0042  -.0044  .0081
O1      .1841    .25  .6405        .067   .094   .036   .069      0    .004      0
O2      .1208  .1660  .7388        .072   .068   .067   .080  -.007    .024  -.007
O3      .1924  .1442  .5740        .072   .095   .057   .063   .012   -.001  -.021
O4      .1905  .0685  .4266        .072   .092   .070   .053   .004   -.014  -.021
O5      .1181  .0280  .2720        .077   .064   .106   .059   .003   -.018  -.006
O6      .0868    .25  .8666        .076   .095   .037   .094      0    .004      0
O7          0  .1687  .8087        .075   .037   .081   .104      0       0   .002
O8          0  .0194  .1903        .087   .046   .117   .098      0       0  -.006
O9      .1948  .0400  .6247        .100   .170   .062   .068  -.021    .017   .010
O10     .0991  .1465  .9394        .080   .113   .050   .075   .006   -.010   .016
O11     .0966  .0662  .0774        .081   .104   .077   .061  -.006    .015   .021
O12     .2027  .0829  .9641        .115   .041   .168   .133  -.005   -.006   .036
O13     .0967  .0436  .8776        .088   .122   .064   .077  -.018   -.007  -.013
O14       .25  .1716    .75        .079   .068   .084   .084      0   -.033      0
O15       .25 -.0344    .75        .088   .064   .135   .064      0   -.020      0
Ca1     .0772  .0803  .7043 .243   .098   .147   .063   .084  -.010   -.036   .003
Ca2         0  .0858  .7532 .120   .110
Ca3         0  .1267  .0550 .023   .066
Ca4     .1929  .0789  .7779 .166   .074
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-150-R, T = 150 C
_database_code_amcsd 0003583
20.087 23.800 12.805 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18746 .18525  .6732  .23  .0350  .0373  .0286  .0390  .0004   .0040 -.0033
Si1    .18746 .18525  .6732  .77  .0350  .0373  .0286  .0390  .0004   .0040 -.0033
Al2    .18913 .02434  .3300  .31  .0375  .0420  .0394  .0308  .0016  -.0062 -.0018
Si2    .18913 .02434  .3300  .69  .0375  .0420  .0394  .0308  .0016  -.0062 -.0018
Al3    .07719 .18446  .8389  .24  .0357  .0326  .0277  .0466  .0021   .0018  .0037
Si3    .07719 .18446  .8389  .76  .0357  .0326  .0277  .0466  .0021   .0018  .0037
Al4    .07795 .02185  .1630  .22  .0340  .0314  .0380  .0324  .0011  -.0002  .0022
Si4    .07795 .02185  .1630  .78  .0340  .0314  .0380  .0324  .0011  -.0002  .0022
Al5    .21920 .08338  .5392  .06  .0351  .0358  .0341  .0351 -.0020   .0004 -.0065
Si5    .21920 .08338  .5392  .94  .0351  .0358  .0341  .0351 -.0020   .0004 -.0065
Al6    .12437 .08371  .9614  .01  .0363  .0371  .0330  .0386 -.0021  -.0022  .0065
Si6    .12437 .08371  .9614  .99  .0363  .0371  .0330  .0386 -.0021  -.0022  .0065
O1      .1822    .25  .6347        .053   .079   .028   .050      0    .004      0
O2      .1191  .1664  .7341        .054   .047   .053   .059  -.004    .012  -.006
O3      .1942  .1448  .5714        .061   .085   .042   .054   .014   -.001  -.017
O4      .1927  .0704  .4237        .060   .083   .052   .043   .001   -.017  -.014
O5      .1165  .0316  .2729        .065   .061   .084   .050   .012   -.016  -.009
O6      .0885    .25  .8668        .058   .077   .029   .065      0    .002      0
O7          0  .1702  .8095        .061   .027   .069   .087      0       0   .012
O8          0  .0265  .1906        .072   .034   .088   .093      0       0  -.022
O9      .1863  .0395  .6210        .075   .116   .050   .057  -.014    .017   .004
O10     .1019  .1463  .9374        .060   .089   .034   .055   .005   -.009   .007
O11     .0995  .0667  .0749        .071   .103   .061   .047  -.006    .016   .017
O12     .2026  .0782  .9558        .092   .038   .118   .117  -.001   -.001   .025
O13     .0925  .0430  .8741        .068   .088   .046   .068  -.010   -.005  -.012
O14       .25  .1761    .75        .062   .051   .055   .080      0   -.016      0
O15       .25 -.0328    .75        .073   .056   .107   .054      0   -.010      0
Ca1     .0727  .0791  .6767 .289   .071   .080   .045   .086  -.006   -.013   .008
Ca2         0  .0161  .3770 .034   .085
Ca3         0   .142   .087 .063   .081
Wat1     .039   .078   .644  .38   .134
Wat2     .301   .218   .514  .12   .097
Wat3     .050   .078   .491  .19   .127
Wat4        0   .138   .589  .06   .101
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Boggsite
Download hom/boggsite.pdf
Zanardi S, Cruciani G, Alberti A, Galli E
Download am/vol89/AM89_1033.pdf
American Mineralogist 89 (2004) 1033-1042
Dehydration and rehydration process in boggsite: an in-situ X-ray single-crystal study
Note: Ca represents an unknown distribution across the Ca sites of
[Ca.806,Mg.138,Na.041,K.007,Fe.006,Sr.001]
Note: Reported occupancies are discrepant with reported formula.
Sample: BOG-RT-R, T = 25 C
_database_code_amcsd 0003584
20.295 23.843 12.802 90 90 90 Imma
atom        x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Al1    .18883 .18540  .6721  .26  .0257   .028   .022   .026 -.0004   .0011 -.0022
Si1    .18883 .18540  .6721  .74  .0257   .028   .022   .026 -.0004   .0011 -.0022
Al2    .19043 .02428  .3300  .32  .0258   .031   .030   .020  .0003  -.0016 -.0009
Si2    .19043 .02428  .3300  .68  .0258   .031   .030   .020  .0003  -.0016 -.0009
Al3    .07696 .18537  .8355  .26  .0255   .027   .019   .029  .0006  -.0000  .0013
Si3    .07696 .18537  .8355  .74  .0255   .027   .019   .029  .0006  -.0000  .0013
Al4    .07748 .02163  .1648  .26  .0262   .026   .030   .021  .0002   .0007  .0010
Si4    .07748 .02163  .1648  .74  .0262   .026   .030   .021  .0002   .0007  .0010
Al5     .2219 .08343  .5383  .07  .0271   .028   .027   .025 -.0011   .0007 -.0036
Si5     .2219 .08343  .5383  .93  .0271   .028   .027   .025 -.0011   .0007 -.0036
Al6     .1221 .08402  .9664  .06  .0272   .029   .024   .027 -.0006  -.0001  .0046
Si6     .1221 .08402  .9664  .94  .0272   .029   .024   .027 -.0006  -.0001  .0046
O1      .1881    .25  .6282        .039   .060   .025   .033      0    .004      0
O2      .1190  .1709  .7304        .045   .046   .041   .046  -.004    .013  -.005
O3      .1957  .1454  .5687        .043   .060   .032   .035   .005    .002  -.005
O4      .1896  .0700  .4260        .047   .061   .045   .034   .003   -.008  -.009
O5      .1184  .0316  .2731        .049   .036   .070   .038      0   -.009  -.007
O6      .0899    .25  .8736        .036   .043   .024   .039      0   -.005      0
O7          0  .1755  .8031        .043   .025   .043   .061      0       0  -.011
O8          0  .0254  .1961        .048   .027   .075   .041      0       0   .003
O9      .1973  .0390  .6230        .060   .102   .038   .039  -.006    .012   .007
O10     .0980  .1458  .9342        .049   .073   .030   .041   .006   -.007   .007
O11     .0944  .0721  .0828        .052   .073   .043   .037  -.003    .016   .007
O12     .2002  .0826  .9715        .082   .027   .108   .109  -.000    .002   .040
O13     .0961  .0386  .8859        .058   .093   .032   .048  -.006   -.011  -.010
O14       .25  .1758    .75        .052   .046   .055   .053      0   -.020      0
O15       .25 -.0401    .75        .055   .046   .072   .045      0   -.010      0
Wat1        0   .179   .116  .35   .128
Wat2     .191   .162   .209  .29   .108
Wat3     .191    .25   .045  .34   .105
Wat4     .103   .158   .406  .26   .105
Wat5        0   .172   .578  .28   .100
Wat6        0   .032   .403 .336   .104
Wat7     .069   .123   .400  .35   .098
Wat8     .055  .0781   .618  .34   .102
Wat9     .155    .25   .123 .386   .058
Wat10    .125    .25   .108  .27   .121
Wat11    .194    .25   .140  .22   .143
Wat12    .200    .25   .122  .28   .089
Wat13       0   .103   .395  .24   .104
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AlNbO4
 
Ardit M, Dondi M, Cruciani G
 
American Mineralogist 97 (2012) 910-917
Structural stability, cation ordering, and local
relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
Note: Sample label: N00
Locality: synthetic
_database_code_amcsd 0019051
12.1545 3.7350 6.4884 90 107.62 90 C2/m
atom      x y      z occ   Uiso
Al1  .19362 0 .30116  .8  .0127
Nb1  .19362 0 .30116  .2  .0127
Al2  .10250 0 .73176  .2 .00683
Nb2  .10250 0 .73176  .8 .00683
O1    .1358 0  .0099      .0131
O2    .0564 0  .3636      .0217
O3    .3615 0  .2985      .0139
O4    .2622 0  .6432      .0015
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AlNbO4
 
Ardit M, Dondi M, Cruciani G
 
American Mineralogist 97 (2012) 910-917
Structural stability, cation ordering, and local
relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
Note: Sample label: N06
Locality: synthetic
_database_code_amcsd 0019052
12.1620 3.7454 6.4910 90 107.64 90 C2/m
atom      x y      z occ   Uiso
Al1  .19556 0 .30333  .8  .0157
Nb1  .19556 0 .30333  .2  .0157
Al2  .10273 0 .73216 .14 .00800
Nb2  .10273 0 .73216  .8 .00800
O1    .1384 0  .0152      .0160
O2    .0575 0  .3678      .0135
O3    .3621 0  .2956      .0162
O4    .2624 0  .6456      .0116
Cr2  .10273 0 .73216 .06 .00800
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AlNbO4
 
Ardit M, Dondi M, Cruciani G
 
American Mineralogist 97 (2012) 910-917
Structural stability, cation ordering, and local
relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
Note: Sample label: N12
Locality: synthetic
_database_code_amcsd 0019053
12.1724 3.7550 6.4957 90 107.67 90 C2/m
atom      x y      z  occ   Uiso
Al1  .19627 0 .30561   .8  .0151
Nb1  .19627 0 .30561   .2  .0151
Al2  .10306 0 .73272 .075 .00611
Nb2  .10306 0 .73272   .8 .00611
O1    .1370 0  .0146       .0146
O2    .0572 0  .3660       .0112
O3    .3604 0  .2955       .0223
O4    .2622 0  .6471       .0089
Cr2  .10306 0 .73272 .125 .00611
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AlNbO4
 
Ardit M, Dondi M, Cruciani G
 
American Mineralogist 97 (2012) 910-917
Structural stability, cation ordering, and local
relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
Note: Sample label: N25
Locality: synthetic
_database_code_amcsd 0019054
12.1881 3.7726 6.5033 90 107.70 90 C2/m
atom      x y      z occ  Uiso
Al1  .19791 0 .31008 .76 .0168
Nb1  .19791 0 .31008  .2 .0168
Nb2  .10372 0 .73226  .8 .0047
O1    .1365 0  .0126     .0221
O2    .0560 0  .3648     .0169
O3    .3615 0  .2981     .0099
O4    .2629 0  .6466     .0088
Cr1  .19791 0 .31008 .04 .0168
Cr2  .10372 0 .73226  .2 .0047
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AlNbO4
 
Ardit M, Dondi M, Cruciani G
 
American Mineralogist 97 (2012) 910-917
Structural stability, cation ordering, and local
relaxation along the AlNbO4-Al0.5Cr0.5NbO4 join
Note: Sample label: N37
Locality: synthetic
_database_code_amcsd 0019055
12.1886 3.7748 6.5033 90 107.72 90 C2/m
atom      x y      z occ  Uiso
Al1  .19843 0  .3118 .76 .0220
Nb1  .19843 0  .3118  .2 .0220
Nb2  .10369 0 .73288  .8 .0020
O1    .1365 0  .0112     .0168
O2    .0557 0  .3665     .0043
O3    .3608 0  .2923     .0115
O4    .2648 0  .6484     .0088
Cr1  .19843 0  .3118 .04 .0220
Cr2  .10369 0 .73288  .2 .0020
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Gahnite
Download hom/gahnite.pdf
Ardit M, Cruciani G, Dondi M
 
American Mineralogist 97 (2012) 1394-1401
Structural relaxation in tetrahedrally coordinated Co2+ along
the gahnite-Co-aluminate spinel solid solution
Note: inversion parameter = 0.000, Co content = 0.00 apfu
Locality: synthetic
_database_code_amcsd 0019259
8.08514 8.08514 8.08514 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  Uiso
ZnT    .125   .125   .125 .0053
AlM      .5     .5     .5 .0028
O    .26446 .26446 .26446 .0065
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Gahnite
Download hom/gahnite.pdf
Ardit M, Cruciani G, Dondi M
 
American Mineralogist 97 (2012) 1394-1401
Structural relaxation in tetrahedrally coordinated Co2+ along
the gahnite-Co-aluminate spinel solid solution
Note: inversion parameter = 0.025, Co content = 0.25 apfu
Locality: synthetic
_database_code_amcsd 0019260
8.09014 8.09014 8.09014 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z   occ  Uiso
ZnT    .125   .125   .125   .75 .0050
CoT    .125   .125   .125  .225 .0050
AlT    .125   .125   .125  .025 .0050
AlM      .5     .5     .5 .9875 .0044
CoM      .5     .5     .5 .0125 .0044
O    .26430 .26430 .26430       .0062
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Gahnite
Download hom/gahnite.pdf
Ardit M, Cruciani G, Dondi M
 
American Mineralogist 97 (2012) 1394-1401
Structural relaxation in tetrahedrally coordinated Co2+ along
the gahnite-Co-aluminate spinel solid solution
Note: inversion parameter = 0.035, Co content = 0.50 apfu
Locality: synthetic
_database_code_amcsd 0019261
8.09491 8.09491 8.09491 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z   occ  Uiso
ZnT    .125   .125   .125    .5 .0052
CoT    .125   .125   .125  .465 .0052
AlT    .125   .125   .125  .035 .0052
AlM      .5     .5     .5 .9825 .0045
CoM      .5     .5     .5 .0175 .0045
O    .26415 .26415 .26415       .0053
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Zn.25Co.75Al2O4
 
Ardit M, Cruciani G, Dondi M
 
American Mineralogist 97 (2012) 1394-1401
Structural relaxation in tetrahedrally coordinated Co2+ along
the gahnite-Co-aluminate spinel solid solution
Note: inversion parameter = 0.049, Co content = 0.75 apfu
Locality: synthetic
_database_code_amcsd 0019262
8.10011 8.10011 8.10011 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z   occ  Uiso
ZnT    .125   .125   .125   .25 .0048
CoT    .125   .125   .125  .701 .0048
AlT    .125   .125   .125  .049 .0048
AlM      .5     .5     .5 .9755 .0058
CoM      .5     .5     .5 .0245 .0058
O    .26397 .26397 .26397       .0080
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CoAl2O4
 
Ardit M, Cruciani G, Dondi M
 
American Mineralogist 97 (2012) 1394-1401
Structural relaxation in tetrahedrally coordinated Co2+ along
the gahnite-Co-aluminate spinel solid solution
Note: inversion parameter = 0.072, Co content = 1.00 apfu
Locality: synthetic
_database_code_amcsd 0019263
8.10559 8.10559 8.10559 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ  Uiso
CoT    .125   .125   .125 .928 .0050
AlT    .125   .125   .125 .072 .0050
AlM      .5     .5     .5 .964 .0063
CoM      .5     .5     .5 .036 .0063
O    .26384 .26384 .26384      .0079
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Natrolite
Download hom/natrolite.pdf
Alberti A, Cruciani G, Dauru I
 
European Journal of Mineralogy 7 (1995) 501-508
Order-disorder in natrolite-group minerals
_database_code_amcsd 0006590
18.347 18.561 6.587 90 90 90 Fdd2
atom     x     y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   .2208 .0301 .6209      1.22  .0162  .0166  .0207 -.0021 -.0027 -.0023
Si1      0     0     0 .765  .61  .0088  .0089  .0055      0      0      0
Al1      0     0     0 .235  .61  .0088  .0089  .0055      0      0      0
Si2  .1542 .2113 .6251 .815  .52  .0060  .0078  .0070 -.0005  .0000 -.0006
Al2  .1542 .2113 .6251 .185  .52  .0060  .0078  .0070 -.0005  .0000 -.0006
Al   .0378 .0940 .6179 .661  .54  .0084  .0063  .0071 -.0003 -.0004 -.0006
Si   .0378 .0940 .6179 .339  .54  .0084  .0063  .0071 -.0003 -.0004 -.0006
O1   .0229 .0693 .8640      1.28   .026   .012   .013  -.002   .001  -.000
O2   .0704 .1804 .6169       .79   .009   .009   .013  -.001  -.001   .000
O3   .0981 .0362 .5062      1.13   .012   .012   .018   .002   .001  -.004
O4   .2088 .1529 .7306      1.12   .014   .012   .015   .001  -.003   .001
O5   .1797 .2274 .3920      1.37   .014   .025   .012  -.002   .003   .000
OW   .0570 .1910 .1180      2.02   .025   .024   .025   .002  -.001  -.001
H1    .058  .156  .078       1.7
H2    .095  .190  .191        .7
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Clinoptilolite-Ca
 
Cappelletti P, Langella A, Cruciani G
 
European Journal of Mineralogy 11 (1999) 1051-1060
Crystal-chemistry and synchrotron Rietveld refinement
of two different clinoptilolites from volcanoclastites
of North-Western Sardinia
Sample: LAC1
Locality: volcanoclastites of North-Western Sardinia
_database_code_amcsd 0006812
17.6750 17.9572 7.4091 90 116.304 90 C2/m
atom     x     y     z occ Uiso
Na1   .138     0  .692 .33  .05
Ca2   .047    .5  .196 .43  .07
K3    .242    .5  .041 .32  .03
Mg4      0     0    .5 .26  .06
Si1  .1783 .1704 .0982      .01
Si2  .2119 .4118 .5060      .02
Si3  .2098 .1914 .7103      .02
Si4  .0686 .2998 .4192      .01
Si5      0 .2185     0      .01
O1   .1941    .5 .4597      .02
O2   .2316 .1242 .6019      .02
O3   .1842 .1575 .8819      .03
O4   .2323 .1046 .2493      .03
O5       0 .3275    .5      .03
O6   .0785 .1599 .0599      .01
O7   .1265 .2342 .5573      .03
O8   .0114 .2769 .1830      .01
O9   .2113 .2526 .1843      .02
O10  .1169 .3764 .4214      .02
Wat1  .321     0  .073 .68  .12
Wat2  .131     0  .926 .30  .07
Wat3  .081  .414  .961      .11
Wat4    .5     0    .5      .03
Wat5  .016  .096  .414  .5  .07
Wat6  .091     0  .316  .5  .20
Wat7  .085     0  .704  .5  .12
Wat8  .051     0  .099 .49  .15
Wat9  .149     0  .624 .48  .17
Wat10 .008     0  .753 .26  .13
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Clinoptilolite-Ca
 
Cappelletti P, Langella A, Cruciani G
 
European Journal of Mineralogy 11 (1999) 1051-1060
Crystal-chemistry and synchrotron Rietveld refinement
of two different clinoptilolites from volcanoclastites
of North-Western Sardinia
Sample: ZC16
Locality: volcanoclastites of North-Western Sardinia
_database_code_amcsd 0006813
17.6589 17.9241 7.4034 90 116.243 90 C2/m
atom     x     y     z  occ Uiso
Na1   .157     0  .590  .13  .04
Ca2   .043    .5  .179  .37  .10
K3    .234    .5  .038  .61  .07
Si1  .1795 .1713 .0990       .01
Si2  .2103 .4119 .5035       .02
Si3  .2074 .1892 .7067       .02
Si4  .0682 .2993 .4188       .01
Si5      0 .2170     0       .01
O1   .1872    .5 .4726       .02
O2   .2367 .1240 .6081       .03
O3   .1917 .1530 .8916       .03
O4   .2349 .1059 .2535       .03
O5       0 .3282    .5       .04
O6   .0799 .1595 .0569       .01
O7   .1275 .2347 .5541       .03
O8   .0168 .2771 .1818       .01
O9   .2139 .2532 .1927       .02
O10  .1169 .3764 .4214       .03
Wat1  .335     0  .092  .38  .09
Wat2  .118     0  .864  .44  .06
Wat3  .082  .408  .964 1.05  .14
Wat4    .5     0    .5       .03
Wat5  .027  .108  .396  .51  .04
Wat6  .125     0  .357  .37  .05
Wat7  .072     0  .683  .69  .22
Wat8  .055     0  .154  .93  .17
Wat9  .149     0  .682  .73  .11
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Barrerite
Download hom/barrerite.pdf
Meneghinello E, Alberti A, Cruciani G, Sacerdoti M, McIntyre G,
Ciambelli P, Rapascciuolo M T
 
European Journal of Mineralogy 12 (2000) 1123-1129
Single crystal neutron diffraction study of the natural zeolite barrerite
in its ND4-exchanged form
_database_code_amcsd 0006847
13.601 18.232 17.810 90 90 90 Fmmm
atom      x     y     z    occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
SiT1  .3856 .3077 .3761  .7915        .027   .036   .040      0  -.002  -.002
AlT1  .3856 .3077 .3761  .2085        .027   .036   .040      0  -.002  -.002
SiT3  .3010 .4107    .5  .7915        .028   .035   .040  -.003      0      0
AlT3  .3010 .4107    .5  .2085        .028   .035   .040  -.003      0      0
SiT4  .3882 .1840    .5  .7915        .024   .037   .036   .006      0      0
AlT4  .3882 .1840    .5  .2085        .024   .037   .036   .006      0      0
SiT5    .25   .25   .25  .7915        .020   .057   .029      0      0      0
AlT5    .25   .25   .25  .2085        .020   .057   .029      0      0      0
O1    .3176 .3042 .3013               .046   .063   .055  -.011  -.015   .017
O3    .3720 .2318 .4256               .041   .063   .058  -.009  -.008   .021
O4    .3563 .3799 .4247               .064   .059   .070  -.009   .024  -.020
O7       .5 .3162 .3489               .032   .058   .061      0      0  -.003
O8    .3153 .1138    .5               .033   .043   .075  -.005      0      0
O9    .3093    .5    .5               .047   .037   .075      0      0      0
O10      .5 .1506    .5               .023   .056   .054      0      0      0
Wat1   .461  .122  .306    .21 .062
Wat2     .5  .130  .307    .25 .036
Wat3   .474     0  .431    .34  .14
Wat4   .405     0  .386    .26  .11
Wat6   .389     0  .319    .19  .07
Wat8     .5    .5  .372               .058   .049    .13      0      0      0
Wat11  .398  .094  .316    .15  .08
NaC1     .5     0  .291 .10625  .03
KC1      .5     0  .291    .03  .03
MgC1     .5     0  .291  .0475  .03
CaC1     .5     0  .291  .1625  .03
BaC1     .5     0  .291  .0025  .03
NH4C2  .291  .058  .292 .00875  .13
ND42     .5  .090  .273    .12  .19
ND43   .337  .028  .234    .11  .12
ND44   .338  .068  .331    .15  .09
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Epistilbite
Download hom/epistilbite.pdf
Cruciani G, Martucci A, Meneghini C
 
European Journal of Mineralogy 15 (2003) 257-266
Dehydration dynamics of epistilbite by in situ time resolved synchrotron
powder diffraction
T = 323 K
_database_code_amcsd 0006967
9.1001 17.7564 10.2380 90 124.624 90 C2/m
atom     x     y     z  occ Uiso
Ca1  .7516     0 .2478  .47 .070
Ca2  .7464     0 .5106  .25 .093
AlT1 .0044 .0886 .1664 .242 .031
SiT1 .0044 .0886 .1664 .758 .031
AlT2 .2990 .2085 .3879 .242 .031
SiT2 .2990 .2085 .3879 .758 .031
AlT3 .7192 .1970 .1069 .242 .031
SiT3 .7192 .1970 .1069 .758 .031
O1   .0253     0 .2183      .070
O2       0 .0950     0      .070
O3   .8076 .1146 .1276      .070
O4   .1696 .1345 .3174      .070
O5      .5 .1810     0      .070
O6      .5 .1666    .5      .070
O7     .75   .25     0      .070
O8   .7660 .2198 .2817      .070
O9     .25   .25    .5      .070
Wat1    .5     0    .5      .128
Wat2     0 .0805    .5  .95 .083
Wat3 .5702 .0889 .2895  .97 .182
Wat4    .5     0     0      .117
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Epistilbite
Download hom/epistilbite.pdf
Cruciani G, Martucci A, Meneghini C
 
European Journal of Mineralogy 15 (2003) 257-266
Dehydration dynamics of epistilbite by in situ time resolved synchrotron
powder diffraction
T = 429 K
_database_code_amcsd 0006968
9.1014 17.7326 10.2378 90 124.607 90 C2/m
atom     x     y     z  occ Uiso
Ca1  .7409     0 .2338  .47 .067
Ca2  .7425     0 .5109  .28 .070
AlT1 .0040 .0868 .1645 .242 .033
SiT1 .0040 .0868 .1645 .758 .033
AlT2 .2982 .2079 .3869 .242 .033
SiT2 .2982 .2079 .3869 .758 .033
AlT3 .7165 .1950 .1032 .242 .033
SiT3 .7165 .1950 .1032 .758 .033
O1   .0263     0 .2180      .072
O2       0 .0919     0      .072
O3   .8089 .1126 .1279      .072
O4   .1699 .1320 .3161      .072
O5      .5 .1806     0      .072
O6      .5 .1655    .5      .072
O7     .75   .25     0      .072
O8   .7618 .2201 .2768      .072
O9     .25   .25    .5      .072
Wat1    .5     0    .5  .94 .177
Wat2     0 .0720    .5  .91 .170
Wat3 .5628 .0788 .2864  .78 .183
Wat4    .5     0     0      .106
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Epistilbite
Download hom/epistilbite.pdf
Cruciani G, Martucci A, Meneghini C
 
European Journal of Mineralogy 15 (2003) 257-266
Dehydration dynamics of epistilbite by in situ time resolved synchrotron
powder diffraction
T = 528 K
_database_code_amcsd 0006969
9.0935 17.6912 10.2094 90 124.569 90 C2/m
atom     x     y     z  occ Uiso
Ca1  .7460     0 .2378  .41 .077
Ca2  .7250     0 .4968  .29 .155
AlT1 .0102 .0859 .1683 .242 .035
SiT1 .0102 .0859 .1683 .758 .035
AlT2 .2926 .2087 .3850 .242 .035
SiT2 .2926 .2087 .3850 .758 .035
AlT3 .7164 .1956 .1036 .242 .035
SiT3 .7164 .1956 .1036 .758 .035
O1   .0399     0 .2331      .068
O2       0 .0761     0      .068
O3   .8152 .1157 .1282      .068
O4   .1717 .1344 .3080      .068
O5      .5 .1788     0      .068
O6      .5 .1738    .5      .068
O7     .75   .25     0      .068
O8   .7654 .2184 .2793      .068
O9     .25   .25    .5      .068
Wat1    .5     0    .5  .83 .186
Wat2     0 .1016    .5  .66 .140
Wat3 .5770 .0846 .3205  .49 .188
Wat4    .5     0     0  .71 .130
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Epistilbite
Download hom/epistilbite.pdf
Cruciani G, Martucci A, Meneghini C
 
European Journal of Mineralogy 15 (2003) 257-266
Dehydration dynamics of epistilbite by in situ time resolved synchrotron
powder diffraction
T = 666 K
_database_code_amcsd 0006970
8.845 16.607 9.746 90 123.19 90 C2/m
atom      x     y     z  occ Uiso
Ca1'   .500     0  .580  .41 .110
Ca2'      0 .0452    .5  .50 .094
Ca4'     .5     0     0  .12 .250
AlT1 -.0075 .0858 .1626 .242 .061
SiT1 -.0075 .0858 .1626 .758 .061
AlT2  .3051 .2047 .3879 .242 .061
SiT2  .3051 .2047 .3879 .758 .061
AlT3  .7140 .1879 .1053 .242 .061
SiT3  .7140 .1879 .1053 .758 .061
O1    .0589     0 .2595      .113
O2        0 .0779     0      .113
O3    .7859 .0967 .1094      .113
O4    .1324 .1501 .2866      .113
O5       .5 .1739     0      .113
O6       .5 .1621    .5      .113
O7      .75   .25     0      .113
O8    .8081 .2188 .2870      .113
O9      .25   .25    .5      .113
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Mordenite
Download hom/mordenite.pdf
Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 25 C
_database_code_amcsd 0006995
18.120 20.494 7.531 90 90 90 Cmcm
atom    x    y    z   occ Uiso
NaA     0   .5    0  .775 .033
WatA    0   .5    0  .225 .033
KB      0 .579  .25  .035 .140
WatB    0 .579  .25  .485 .140
CaC  .444 .215  .25  .118 .150
MgC  .444 .215  .25 .0055 .150
SrC  .444 .215  .25 .0005 .150
WatD   .5 .335  .25  .716 .140
WatE .627 .481  .25  .952 .110
CaF    .5 .478  .25  .236 .043
MgF    .5 .478  .25  .011 .043
SrF    .5 .478  .25  .001 .043
WatF   .5 .478  .25  .173 .043
WatG   .5 .398 .487  .793 .096
WatH .111    0    0  .294 .015
WatJ    0 .060 .064  .610 .098
SiT1 .303 .072 .037 .8444 .011
AlT1 .303 .072 .037 .1542 .011
FeT1 .303 .072 .037 .0006 .011
SiT2 .305 .311 .046 .8444 .011
AlT2 .305 .311 .046 .1542 .011
FeT2 .305 .311 .046 .0006 .011
SiT3 .088 .388  .25 .8444 .011
AlT3 .088 .388  .25 .1542 .011
FeT3 .088 .388  .25 .0006 .011
SiT4 .085 .229  .25 .8444 .011
AlT4 .085 .229  .25 .1542 .011
FeT4 .085 .229  .25 .0006 .011
O1   .118 .414 .443       .024
O2   .121 .191 .422       .024
O3   .231 .117 .990       .024
O4   .095 .308  .25       .024
O5   .163 .193  .75       .024
O6   .179 .422  .75       .024
O7   .235   .5   .5       .024
O8    .25  .25   .5       .024
O9      0 .405  .25       .024
O10     0 .203  .25       .024
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Mordenite
Download hom/mordenite.pdf
Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 200 C
_database_code_amcsd 0006996
18.074 20.446 7.531 90 90 90 Cmcm
atom     x    y    z   occ Uiso
WatA     0   .5    0   .75 .113
WatB     0 .569 .154  .449 .136
CaC'  .410 .116  .25  .023  .08
MgC'  .410 .116  .25  .001  .08
SrC'  .410 .116  .25 .0001  .08
WatC' .410 .116  .25  .096  .08
CaD'    .5 .254 .377  .031  .14
MgD'    .5 .254 .377 .0014  .14
SrD'    .5 .254 .377 .0001  .14
WatD'   .5 .254 .377  .133  .14
WatE  .600 .502  .25  .519 .116
CaF     .5 .407  .25 .3315 .130
MgF     .5 .407  .25 .0031 .130
SrF     .5 .407  .25 .0004 .130
WatF    .5 .407  .25  .141 .130
WatG    .5 .351 .419  .061 .100
WatG'   .5 .351 .419  .061 .100
WatH  .090    0    0  .178 .102
WatJ     0 .103 .003  .501 .101
SiT1  .306 .075 .034 .8444 .048
AlT1  .306 .075 .034 .1542 .048
FeT1  .306 .075 .034 .0006 .048
SiT2  .306 .308 .041 .8444 .048
AlT2  .306 .308 .041 .1542 .048
FeT2  .306 .308 .041 .0006 .048
SiT3  .092 .385  .25 .8444 .048
AlT3  .092 .385  .25 .1542 .048
FeT3  .092 .385  .25 .0006 .048
SiT4  .086 .226  .25 .8444 .048
AlT4  .086 .226  .25 .1542 .048
FeT4  .086 .226  .25 .0006 .048
O1    .122 .414 .443       .062
O2    .124 .187 .416       .062
O3    .237 .126 .986       .062
O4    .090 .308  .25       .062
O5    .158 .201  .75       .062
O6    .185 .423  .75       .062
O7    .234   .5   .5       .062
O8     .25  .25   .5       .062
O9       0 .400  .25       .062
O10      0 .203  .25       .062
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Mordenite
Download hom/mordenite.pdf
Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 450 C
_database_code_amcsd 0006997
18.024 20.386 7.503 90 90 90 Cmcm
atom     x    y     z   occ Uiso
WatA     0   .5     0   .72 .107
WatB     0 .559  .127  .260 .125
WatC' .441 .125   .25  .131 .151
WatD'   .5 .251  .372  .110 .139
WatE  .586 .523   .25  .146 .166
WatG    .5 .313  .434  .150 .130
WatG'   .5 .313  .434  .150 .130
WatJ     0 .075 -.024  .314 .182
SiT1  .299 .073  .035 .8444 .050
AlT1  .299 .073  .035 .1542 .050
FeT1  .299 .073  .035 .0006 .050
SiT2  .308 .306  .038 .8444 .050
AlT2  .308 .306  .038 .1542 .050
FeT2  .308 .306  .038 .0006 .050
SiT3  .088 .387   .25 .8444 .050
AlT3  .088 .387   .25 .1542 .050
FeT3  .088 .387   .25 .0006 .050
SiT4  .087 .227   .25 .8444 .050
AlT4  .087 .227   .25 .1542 .050
FeT4  .087 .227   .25 .0006 .050
O1    .124 .414  .436       .068
O2    .118 .191  .428       .068
O3    .236 .125  .980       .068
O4    .086 .306   .25       .068
O5    .159 .191   .75       .068
O6    .177 .417   .75       .068
O7    .233   .5    .5       .068
O8     .25  .25    .5       .068
O9       0 .409   .25       .068
O10      0 .205   .25       .068
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Mordenite
Download hom/mordenite.pdf
Martucci A, Sacerdoti M, Cruciani G, Dalconi C
 
European Journal of Mineralogy 15 (2003) 485-493
In situ time resolved synchrotron powder diffraction study of mordenite
Sample: T = 830 C
_database_code_amcsd 0006998
18.029 20.308 7.493 90 90 90 Cmcm
atom     x    y    z   occ Uiso
NaA      0   .5    0  .547 .123
WatA     0   .5    0   .88 .123
WatB     0 .559 .125  .104 .090
WatC' .410 .179  .25  .107 .107
WatD'   .5 .288 .350  .133 .142
SiT1  .303 .073 .038 .8444 .058
AlT1  .303 .073 .038 .1542 .058
FeT1  .303 .073 .038 .0006 .058
SiT2  .308 .309 .039 .8444 .058
AlT2  .308 .309 .039 .1542 .058
FeT2  .308 .309 .039 .0006 .058
SiT3  .089 .387  .25 .8444 .058
AlT3  .089 .387  .25 .1542 .058
FeT3  .089 .387  .25 .0006 .058
SiT4  .084 .227  .25 .8444 .058
AlT4  .084 .227  .25 .1542 .058
FeT4  .084 .227  .25 .0006 .058
O1    .119 .413 .442       .079
O2    .120 .197 .429       .079
O3    .234 .121 .993       .079
O4    .085 .306  .25       .079
O5    .158 .197  .75       .079
O6    .167 .421  .75       .079
O7    .230   .5   .5       .079
O8     .25  .25   .5       .079
O9       0 .411  .25       .079
O10      0 .194  .25       .079
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Thaumasite
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Martucci A, Cruciani G
 
Physics and Chemistry of Minerals 33 (2006) 723-731
In situ time resolved synchrotron powder diffraction study of thaumasite
Sample: T = 303 K
_database_code_amcsd 0009048
11.0575 11.0575 10.4163 90 90 120 P6_3
atom     x     y      z Uiso
Ca   .1962 .9895  .2463 .031
Si       0     0 -.0039 .032
C      1/3   2/3  .4674 .007
S      1/3   2/3  .9836 .039
O5   .2055 .6287  .4633 .036
O6   .1926 .6244  .0414 .032
O9     1/3   2/3  .8392 .067
OH7  .1181 .1219  .0964 .040
OH8  .1429 .1288  .3879 .017
Wat1 .3916 .2287  .2397 .058
Wat2 .2605 .4008  .2535 .060
Wat3 .0034 .3330  .0591 .037
Wat4 .0226 .3584  .4118 .038
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Thaumasite
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Martucci A, Cruciani G
 
Physics and Chemistry of Minerals 33 (2006) 723-731
In situ time resolved synchrotron powder diffraction study of thaumasite
Sample: T = 413 K
_database_code_amcsd 0009049
11.0825 11.0825 10.4447 90 90 120 P6_3
atom      x     y     z occ Uiso
Ca    .1975 .9909  .231     .019
Si        0     0 -.025     .023
C       1/3   2/3  .449     .003
S       1/3   2/3  .977     .042
O5    .2085 .6272  .456     .042
O6    .1954 .6296  .031     .024
O9      1/3   2/3  .832     .026
OH7   .1211 .1232  .080     .033
OH8   .1465 .1340  .372     .003
Wat1  .3927 .2367  .226 .98 .024
Wat2  .2555 .4080  .242 .96 .076
Wat3 -.0018 .3297  .044 .96 .002
Wat4  .0208 .3656  .390 .99 .028
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Tschernichite
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Alberti A, Cruciani G, Galli E, Merlino S, Millini R, Quartieri S, Vezzalini G, Zanardi S
 
Journal of Physical Chemistry B106 (2002) 10277-10284
Crystal structure of tetragonal and monoclinic polytypes of tschernichite,
the natural counterpart of synthetic zeolite beta
Locality: Mt. Adamson, Northern Victoria Land, Antarctica
Sample: large crystal, monoclinic
_database_code_amcsd 0013153
17.983 17.966 14.625 90 114.31 90 C2/c
atom      x     y     z  occ Uiso
Na1   .1438 .3576 .0005  .09 .039
K1    .1438 .3576 .0005 .023 .039
Mg1   .1438 .3576 .0005 .023 .039
Ca1   .1438 .3576 .0005  .44 .039
Ca2    .305  .521 -.004 .073  .03
Ca3    .474  .696  .004 .079  .03
Si1   .1708 .8334 .8880  .68 .014
Al1   .1708 .8334 .8880  .32 .014
Si2   .2070 .5437 .1145  .79 .017
Al2   .2070 .5437 .1145  .21 .017
Si3   .1924 .4185 .2512  .73 .016
Al3   .1924 .4185 .2512  .27 .016
Si4   .3940 .0186 .6136  .68 .018
Al4   .3940 .0186 .6136  .32 .018
Si5   .5201 .1450 .6140  .73 .018
Al5   .5201 .1450 .6140  .27 .018
Si6      .5 .2743   .75  .78 .014
Al6      .5 .2743   .75  .22 .014
Si7   .2971 .2926 .3892  .75 .014
Al7   .2971 .2926 .3892  .25 .014
Si8   .4193 .1693 .3862  .74 .016
Al8   .4193 .1693 .3862  .26 .016
Si9      .5 .1116   .25  .69 .016
Al9      .5 .1116   .25  .31 .016
O1    .2077 .9163 .8753      .032
O2    .5784 .3306 .8014      .034
O3    .2246 .7652 .8738      .033
O4    .6681 .3329 .9996      .027
O5    .2337 .4827 .2040      .032
O6    .1451 .6024 .1324      .039
O7    .1650 .5016 .0076      .026
O8    .1672 .4554 .3359      .039
O9    .2655 .3563 .3029      .041
O10   .1153 .3825 .1592      .037
O11   .4629 .0805 .6252      .047
O12   .0637 .5621 .3419      .045
O13   .5106 .2245 .6639      .041
O14   .4987 .1623 .4944      .018
O15   .3748 .2513 .3779      .032
O16   .4506 .1689 .2959      .030
Wat1   .156  .224 -.114  .58  .12
Wat2   .118  .254 -.111  .45  .09
Wat3   .286  .347  .117  .41  .07
Wat4   .242  .378 -.108  .62  .11
Wat5   .396  .427  .126  .17  .18
Wat6   .478  .641 -.165  .26  .09
Wat7   .013  .140  .025  .56  .14
Wat8   .011  .021 -.019  .40  .04
Wat9   .145  .011  .007  .61  .14
Wat10  .091  .011  .194  .58  .14
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Tschernichite
Download hom/tschernichite.pdf
Alberti A, Cruciani G, Galli E, Merlino S, Millini R, Quartieri S, Vezzalini G, Zanardi S
 
Journal of Physical Chemistry B106 (2002) 10277-10284
Crystal structure of tetragonal and monoclinic polytypes of tschernichite,
the natural counterpart of synthetic zeolite beta
Locality: Mt. Adamson, Northern Victoria Land, Antarctica
Sample: small crystal, tetragonal
Note: Mg position adjusted to match reported bond lengths
_database_code_amcsd 0013154
12.634 12.634 26.608 90 90 90 P4_122
atom      x      y     z occ Uiso
Na    -.291  -.300  .123 .04  .04
Mg    -.291  -.300  .123 .04  .04
K1        0  -.123     0 .04  .11
Ca1       0  -.123     0 .32  .11
K2        0   .449     0 .03  .05
Ca2       0   .449     0 .25  .05
K3      -.5  -.318     0 .04  .10
Ca3     -.5  -.318     0 .32  .10
Si1   .4579  .2945 .0562 .70 .020
Al1   .4579  .2945 .0562 .30 .020
Si2   .4573  .0422 .0541 .90 .018
Al2   .4573  .0422 .0541 .10 .018
Si3   .2111  .2935 .0565 .85 .016
Al3   .2111  .2935 .0565 .15 .016
Si4   .2113  .0419 .0575 .83 .017
Al4   .2113  .0419 .0575 .17 .017
Si5   .8360  .2938 .0566 .99 .019
Al5   .8360  .2938 .0566 .01 .019
Si6   .8355  .0411 .0577 .76 .018
Al6   .8355  .0411 .0577 .24 .018
Si7   .0271  .3583 .1251 .78 .021
Al7   .0271  .3583 .1251 .22 .021
Si8   .0262 -.0262  .125 .71 .016
Al8   .0262 -.0262  .125 .29 .016
Si9   .6403  .3597  .125 .93 .019
Al9   .6403  .3597  .125 .07 .019
O1       .5  .3395     0     .023
O2    .4691  .1639 .0608     .035
O3    .3363  .3310 .0631     .039
O4    .5267  .3542 .0994     .037
O5       .5   .080     0     .030
O6    .3340  .0018 .0626     .037
O7    .5227 -.0180 .0993     .033
O8    .2017  .1679 .0661     .047
O9    .1643  .3224 .0018     .028
O10   .1468  .3539 .1004     .036
O11   .1641  .0056 .0024     .039
O12   .1458 -.0208 .0998     .033
O13   .8348  .1696 .0639     .050
O14   .9374  .3480 .0809     .036
O15   .7298  .3481 .0828     .057
O16   .7296 -.0163 .0822     .035
O17   .9412 -.0094 .0789     .050
Wat1  -.186  -.229  .057 .55  .09
Wat2  -.167  -.416  .056 .93  .22
Wat3      0   .546     0 .38  .10
Wat4  -.359  -.206  .005 .86  .19
Wat6  -.463  -.323  .090 .67  .18
Wat7  -.361  -.478  .006 .31  .11
Wat10 -.155  -.346 -.002 .30  .06
Wat11 -.334  -.334 -.125 .34  .08
Wat13     0  -.203     0 .38  .05
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Mutinaite
 
Vezzalini G, Quartieri S, Galli E, Alberti A, Cruciani G, Kvick A
 
Zeolites 19 (1997) 323-325
Crystal structure of the zeolite mutinaite, the natural analog of ZSM-5
Locality: Mt. Adamson, Northern Victoria Land, Antarctica
Note: reported occupancies do not match reported chemistry
_database_code_amcsd 0015873
20.201 19.991 13.469 90 90 90 Pnma
atom      x      y      z  occ Uiso
Si1   .4254  .0571  .6788 .883 .018
Al1   .4254  .0571  .6788 .117 .018
Si2   .3177  .0298  .8333 .883 .022
Al2   .3177  .0298  .8333 .117 .022
Si3   .2783  .0626  .0495 .883 .023
Al3   .2783  .0626  .0495 .117 .023
Si4   .1226  .0629  .0443 .883 .018
Al4   .1226  .0629  .0443 .117 .018
Si5   .0757  .0299  .8312 .883 .016
Al5   .0757  .0299  .8312 .117 .016
Si6   .1964  .0583  .6936 .883 .021
Al6   .1964  .0583  .6936 .117 .021
Si7   .4277  .8292  .6911 .883 .018
Al7   .4277  .8292  .6911 .117 .018
Si8   .3177  .8718  .8369 .883 .020
Al8   .3177  .8718  .8369 .117 .020
Si9   .2712  .8274  .0452 .883 .019
Al9   .2712  .8274  .0452 .117 .019
Si10  .1175  .8269  .0393 .883 .018
Al10  .1175  .8269  .0393 .117 .018
Si11  .0739  .8716  .8304 .883 .019
Al11  .0739  .8716  .8304 .117 .019
Si12  .1973  .8274  .7041 .883 .020
Al12  .1973  .8274  .7041 .117 .020
O1    .3865  .0561  .7848      .043
O2    .3176  .0617 -.0559      .044
O3    .2018  .0604  .0292      .054
O4    .0882  .0621 -.0641      .051
O5    .1266  .0597  .7506      .046
O6    .2560  .0572  .7697      .063
O7    .3850  .8438  .7906      .040
O8    .3146  .8435 -.0545      .052
O9    .1941  .8451  .0283      .034
O10   .0808  .8404 -.0629      .050
O11   .1273  .8400  .7553      .057
O12   .2553  .8489  .7716      .059
O13   .3182 -.0493   .838      .103
O14   .0837 -.0503  .8367      .057
O15   .4146  .1297  .6267      .046
O16   .4011 -.0006  .6084      .048
O17   .3992  .8669  .5960      .040
O18   .1986  .1303  .6354      .050
O19   .1985 -.0008  .6143      .059
O20   .1999  .8687  .6000      .052
O21   .0030  .0500  .7937      .035
O22   .0026  .8521  .7847      .035
O23   .4272    .75   .666      .048
O24   .2031    .75   .675      .061
O25   .2811    .75   .077      .041
O26   .1082    .75   .070      .031
Ca    .4840    .25   .923  .21 .023
CaX1   .458   .035   .091 .016 .072
NaX1   .458   .035   .091 .015 .072
WatX1  .458   .035   .091 .299 .072
CaX2   .070    .25   .459 .047 .082
NaX2   .070    .25   .459 .044 .082
WatX2  .070    .25   .459 .889 .082
CaX3   .457    .25   .113 .025 .051
NaX3   .457    .25   .113 .024 .051
WatX3  .457    .25   .113 .481 .051
CaX4   .191    .25   .010 .022 .111
NaX4   .191    .25   .010 .021 .111
WatX4  .191    .25   .010 .417 .111
CaX5   .047   .163   .648 .034 .176
NaX5   .047   .163   .648 .032 .176
WatX5  .047   .163   .648 .644 .176
CaX7   .060   .056   .519 .019 .219
NaX6   .060   .056   .519 .017 .219
WatX6  .060   .056   .519 .354 .219
CaX7   .010   .059   .400 .016 .099
NaX7   .010   .059   .400 .015 .099
WatX7  .010   .059   .400 .299 .099
CaX8   .419   .154   .955 .020 .121
NaX8   .419   .154   .955 .019 .121
WatX8  .419   .154   .955 .381 .121
CaX9   .999   .138   .424 .010 .100
NaX9   .999   .138   .424 .009 .100
WatX9  .999   .138   .424 .191 .100
CaX10  .486   .076   .904 .011 .093
NaX10  .486   .076   .904 .010 .093
WatX10 .486   .076   .904 .199 .093
CaX11  .291    .25   .949 .010 .031
NaX11  .291    .25   .949 .009 .031
WatX11 .291    .25   .949 .181 .031
CaX12  .435   .183   .038 .010 .041
NaX12  .435   .183   .038 .009 .041
WatX12 .435   .183   .038 .191 .041
CaX13  .425    .25   .818 .015 .166
NaX13  .425    .25   .818 .014 .166
WatX13 .425    .25   .818 .281 .166
CaX14  .157    .25   .786 .024 .174
NaX14  .157    .25   .786 .022 .174
WatX14 .157    .25   .786 .444 .174
CaX15  .278   .218   .818 .016 .087
NaX15  .278   .218   .818 .015 .087
WatX15 .278   .218   .818 .309 .087
CaX16  .058   .220   .922 .014 .125
NaX16  .058   .220   .922 .014 .125
WatX16 .058   .220   .922 .272 .125
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Total number of retrieved datasets: 55
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