|
NaGaSi2O6 |
| |
Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
|
Redhammer G J |
| |
American Mineralogist 92 (2007) 560-569 |
|
Low-temperature behavior of NaGaSi2O6 |
|
Sample: T = 295 K |
|
_database_code_amcsd 0004307 |
|
9.5531 8.6983 5.2684 90 107.629 90 C2/c |
|
atom x y z Uiso |
|
Na 0 .30038 .25 .0108 |
|
Ga 0 .90189 .25 .00348 |
|
Si .29116 .09112 .23220 .00314 |
|
O1 .11188 .07804 .13365 .0044 |
|
O2 .35874 .25894 .30170 .0062 |
|
O3 .35265 .00957 .00787 .0055 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NaGaSi2O6 |
| |
Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
|
Redhammer G J |
| |
American Mineralogist 92 (2007) 560-569 |
|
Low-temperature behavior of NaGaSi2O6 |
|
Sample: T = 235 K |
|
_database_code_amcsd 0004308 |
|
9.5494 8.6924 5.2673 90 107.631 90 C2/c |
|
atom x y z Uiso |
|
Na 0 .30046 .25 .0090 |
|
Ga 0 .90210 .25 .00294 |
|
Si .29119 .09122 .23236 .00274 |
|
O1 .11199 .07797 .13373 .0037 |
|
O2 .35868 .25913 .30187 .0053 |
|
O3 .35284 .00984 .00773 .0048 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NaGaSi2O6 |
| |
Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
|
Redhammer G J |
| |
American Mineralogist 92 (2007) 560-569 |
|
Low-temperature behavior of NaGaSi2O6 |
|
Sample: T = 190 K |
|
_database_code_amcsd 0004309 |
|
9.5472 8.6894 5.2667 90 107.632 90 C2/c |
|
atom x y z Uiso |
|
Na 0 .30051 .25 .0074 |
|
Ga 0 .90219 .25 .00244 |
|
Si .29119 .09127 .23241 .00237 |
|
O1 .11191 .07803 .13350 .0032 |
|
O2 .35878 .25935 .30219 .0046 |
|
O3 .35285 .00980 .00769 .0041 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NaGaSi2O6 |
| |
Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
|
Redhammer G J |
| |
American Mineralogist 92 (2007) 560-569 |
|
Low-temperature behavior of NaGaSi2O6 |
|
Sample: T = 145 K |
|
_database_code_amcsd 0004310 |
|
9.5453 8.6864 5.2662 90 107.630 90 C2/c |
|
atom x y z Uiso |
|
Na 0 .30047 .25 .0062 |
|
Ga 0 .90232 .25 .00201 |
|
Si .29121 .09129 .23263 .00206 |
|
O1 .11187 .07812 .13369 .0030 |
|
O2 .35880 .25936 .30240 .0039 |
|
O3 .35303 .00986 .00795 .0036 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
NaGaSi2O6 |
| |
Nestola F, Rotiroti N, Bruno M, Tribaudino M, van Smaalen S, Ohashi H, |
|
Redhammer G J |
| |
American Mineralogist 92 (2007) 560-569 |
|
Low-temperature behavior of NaGaSi2O6 |
|
Sample: T = 110 K |
|
_database_code_amcsd 0004311 |
|
9.5442 8.6849 5.2662 90 107.628 90 C2/c |
|
atom x y z Uiso |
|
Na 0 .30058 .25 .0052 |
|
Ga 0 .90238 .25 .00163 |
|
Si .29125 .09128 .23264 .00183 |
|
O1 .11190 .07820 .13385 .00276 |
|
O2 .35882 .25945 .30267 .0034 |
|
O3 .35297 .00994 .00775 .0032 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
CsAlSiO4 |
| |
Gatta G D, Rotiroti N, Zanazzi P F, Rieder M, Drabek M, Weiss Z, Klaska R |
| |
American Mineralogist 93 (2008) 988-995 |
|
Synthesis and crystal structure of the feldspathoid CsAlSiO4: An |
|
open-framework silicate and potential nuclear waste disposal phase |
|
Locality: Synthetic |
|
_database_code_amcsd 0004598 |
|
9.414 5.435 8.875 90 90 90 Pc2_1n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cs .20052 .50015 .50043 .01591 .0175 .0146 .0157 .0014 .00023 .00001 |
|
Si .08469 .0004 .19052 .0047 .0056 .0034 .0052 -.0021 -.0005 .0018 |
|
Al .41511 -.0036 .31650 .0041 .0047 .0023 .0053 .0006 -.0003 -.0008 |
|
O1 .0877 -.0047 .0104 .0161 .032 .013 .0035 .003 .0017 .001 |
|
O2 .0024 -.2413 .2502 .011 .015 .012 .007 -.005 -.007 .003 |
|
O3 .0040 .2404 .2551 .020 .034 .013 .012 -.003 .008 .003 |
|
O4 .2437 .0034 .2536 .0241 .010 .034 .028 .001 -.0056 -.009 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Epididymite |
 |
Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
| |
American Mineralogist 93 (2008) 1158-1165 |
|
New insights into the crystal chemistry of epididymite and eudidymite |
|
from Malosa, Malawi: A single-crystal neutron diffraction study |
|
Locality: Malosa, Malawi |
|
_database_code_amcsd 0004614 |
|
12.7334 13.6298 7.3467 90 90 90 Pnma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .10285 .06934 .50192 .0266 .0377 .0220 .0201 -.0074 .0053 -.0015 |
|
Be .49472 -.00042 .34273 .0067 .0068 .0068 .0065 .0005 .0002 .0001 |
|
Si1 .15908 .1378 .01543 .0051 .0040 .0049 .0062 -.0008 .0001 -.0002 |
|
Si2 .3426 .13635 .73115 .0054 .0051 .0054 .0059 .0006 .0012 -.0007 |
|
Si3 .33173 .13741 .30525 .0059 .0065 .0055 .0058 .0010 -.0017 -.0002 |
|
O1 .12005 .25 .00001 .0139 .0136 .0039 .0241 0 -.0031 0 |
|
O2 .21704 .1224 .21004 .0118 .0084 .0162 .0109 -.0014 -.0049 .0005 |
|
O3 .06068 .06612 .00658 .0072 .0068 .0077 .0071 -.0034 -.0002 -.0003 |
|
O4 .23777 .11405 .84938 .0148 .0108 .0186 .0151 -.0026 .0078 -.0021 |
|
O5 .43489 .06457 .78946 .0090 .0100 .0093 .0076 .0042 .0004 -.0006 |
|
O6 .37761 .25 .76529 .0120 .0133 .0054 .0173 0 -.0032 0 |
|
O7 .30497 .12340 .52074 .0106 .0120 .0131 .0068 .0019 -.0009 -.0002 |
|
O8 .37000 .25 .26883 .0115 .0124 .0056 .0164 0 .0022 0 |
|
O9 .41552 .06300 .22624 .0095 .0113 .0094 .0077 .0045 -.0013 -.0006 |
|
OW .05713 .25 .48974 .0288 .0215 .0316 .0333 0 .0060 0 |
|
H1 .00647 .25 .58561 .0515 .044 .051 .059 0 .024 0 |
|
H2 .01340 .25 .38486 .0586 .060 .060 .055 0 -.015 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Eudidymite |
|
Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
| |
American Mineralogist 93 (2008) 1158-1165 |
|
New insights into the crystal chemistry of epididymite and eudidymite |
|
from Malosa, Malawi: A single-crystal neutron diffraction study |
|
Locality: Malosa, Malawi |
|
_database_code_amcsd 0004615 |
|
12.6188 7.3781 13.9940 90 103.762 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .02899 .34078 .92853 .0260 .0256 .0299 .0241 -.0089 .0089 -.0102 |
|
Be .16817 .32317 .49710 .0067 .0068 .0058 .0073 -.0005 .0015 .00050 |
|
Si1 .20415 .01965 .64127 .0045 .0068 .0026 .0047 .0012 .0024 -.0004 |
|
Si2 .25166 .10250 .86648 .0050 .0058 .0037 .0051 .0010 .0005 -.0010 |
|
Si3 .02964 .09397 .36195 .0050 .0042 .0062 .0044 -.0006 .0007 -.0011 |
|
O1 .07277 .03247 .62614 .0108 .0073 .0108 .0148 .0019 .0038 -.0022 |
|
O2 .24036 .18030 .11540 .0127 .0191 .0038 .0159 -.0004 .0055 -.0023 |
|
O3 .24045 .16471 .57054 .0073 .0087 .0063 .0076 .0030 .0034 .0004 |
|
O4 .23677 .43859 .24484 .0122 .0149 .0167 .0051 -.0022 .0028 -.0009 |
|
O5 .15480 .49864 .05623 .0087 .0083 .0079 .0088 .0032 .0001 -.0011 |
|
O6 .12854 .05189 .87541 .0103 .0080 .0092 .0138 .0010 .0030 -.0029 |
|
O7 0 .17321 .25 .0109 .0169 .0089 .0064 0 .0016 0 |
|
O8 .05237 .25694 .43729 .0092 .0073 .0108 .0088 -.0039 .0004 -.0003 |
|
H1 .0840 .4645 .7449 .5 .059 .042 .083 .050 -.001 .007 -.018 |
|
H2 -.0227 .5419 .7486 .5 .054 .064 .043 .055 .004 .016 .020 |
|
OW .01209 .43098 .74466 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 0.0001 GPa in air |
|
_database_code_amcsd 0004673 |
|
13.084 13.084 13.784 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3659 .3643 .1144 .948 .0642 |
|
NaK .3659 .3643 .1144 .026 .0642 |
|
FeT1 .0576 .3964 .1666 .003 .0242 |
|
AlT1 .0576 .3964 .1666 .330 .0242 |
|
SiT1 .0576 .3964 .1666 .667 .0242 |
|
FeT2 .1678 .6114 .1284 .003 .0244 |
|
AlT2 .1678 .6114 .1284 .330 .0244 |
|
SiT2 .1678 .6114 .1284 .667 .0244 |
|
FeT3 .3922 .6419 .0860 .003 .0237 |
|
AlT3 .3922 .6419 .0860 .330 .0237 |
|
SiT3 .3922 .6419 .0860 .667 .0237 |
|
O1 .1328 .3144 .1105 .040 |
|
O2 .0918 .5115 .1311 .036 |
|
O3 .1460 .6806 .2274 .032 |
|
O4 .1341 .6856 .0367 .036 |
|
O5 .2896 .5752 .1201 .032 |
|
O6 .4828 .6177 .1666 .031 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 0.0001 GPa in diamond cell |
|
_database_code_amcsd 0004674 |
|
13.097 13.097 13.755 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .36444 .3632 .1146 .948 .063 |
|
NaK .36444 .3632 .1146 .026 .063 |
|
FeT1 .0586 .3966 .1668 .003 .012 |
|
AlT1 .0586 .3966 .1668 .330 .012 |
|
SiT1 .0586 .3966 .1668 .667 .012 |
|
FeT2 .1683 .6101 .1281 .003 .012 |
|
AlT2 .1683 .6101 .1281 .330 .012 |
|
SiT2 .1683 .6101 .1281 .667 .012 |
|
FeT3 .3925 .6417 .0870 .003 .012 |
|
AlT3 .3925 .6417 .0870 .330 .012 |
|
SiT3 .3925 .6417 .0870 .667 .012 |
|
O1 .1342 .3125 .1114 .020 |
|
O2 .0886 .5107 .1284 .020 |
|
O3 .1441 .6773 .2274 .020 |
|
O4 .1320 .6837 .0363 .020 |
|
O5 .2899 .5756 .1221 .020 |
|
O6 .4839 .6179 .1665 .020 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 0.38 GPa |
|
_database_code_amcsd 0004675 |
|
13.053 13.053 13.732 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3660 .3648 .1149 .948 .052 |
|
NaK .3660 .3648 .1149 .026 .052 |
|
FeT1 .0569 .3970 .1669 .003 .0094 |
|
AlT1 .0569 .3970 .1669 .330 .0094 |
|
SiT1 .0569 .3970 .1669 .667 .0094 |
|
FeT2 .1690 .6105 .1273 .003 .0094 |
|
AlT2 .1690 .6105 .1273 .330 .0094 |
|
SiT2 .1690 .6105 .1273 .667 .0094 |
|
FeT3 .3926 .6414 .0864 .003 .0094 |
|
AlT3 .3926 .6414 .0864 .330 .0094 |
|
SiT3 .3926 .6414 .0864 .667 .0094 |
|
O1 .1308 .3137 .1103 .016 |
|
O2 .0900 .5114 .1295 .016 |
|
O3 .1438 .6794 .2261 .016 |
|
O4 .1279 .6851 .0358 .016 |
|
O5 .2896 .5725 .1197 .016 |
|
O6 .4838 .6149 .1659 .016 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 1.20 GPa |
|
_database_code_amcsd 0004676 |
|
12.955 12.955 13.684 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3650 .3640 .1156 .948 .050 |
|
NaK .3650 .3640 .1156 .026 .050 |
|
FeT1 .0552 .3971 .1679 .003 .011 |
|
AlT1 .0552 .3971 .1679 .330 .011 |
|
SiT1 .0552 .3971 .1679 .667 .011 |
|
FeT2 .1672 .6130 .1281 .003 .011 |
|
AlT2 .1672 .6130 .1281 .330 .011 |
|
SiT2 .1672 .6130 .1281 .667 .011 |
|
FeT3 .3920 .6399 .0875 .003 .011 |
|
AlT3 .3920 .6399 .0875 .330 .011 |
|
SiT3 .3920 .6399 .0875 .667 .011 |
|
O1 .1325 .3154 .1119 .016 |
|
O2 .0884 .5126 .1311 .016 |
|
O3 .1466 .6832 .2277 .016 |
|
O4 .1314 .6876 .0359 .016 |
|
O5 .2875 .5713 .1209 .016 |
|
O6 .4843 .6156 .1678 .016 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = 1.77 GPa |
|
_database_code_amcsd 0004677 |
|
12.891 12.891 13.653 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .3648 .3636 .1171 .948 .043 |
|
NaK .3648 .3636 .1171 .026 .043 |
|
FeT1 .0543 .3994 .1670 .003 .012 |
|
AlT1 .0543 .3994 .1670 .330 .012 |
|
SiT1 .0543 .3994 .1670 .667 .012 |
|
FeT2 .1663 .6132 .1289 .003 .012 |
|
AlT2 .1663 .6132 .1289 .330 .012 |
|
SiT2 .1663 .6132 .1289 .667 .012 |
|
FeT3 .3921 .6401 .0867 .003 .012 |
|
AlT3 .3921 .6401 .0867 .330 .012 |
|
SiT3 .3921 .6401 .0867 .667 .012 |
|
O1 .1339 .3174 .1118 .019 |
|
O2 .0859 .5147 .1290 .019 |
|
O3 .1479 .6847 .2280 .019 |
|
O4 .1325 .6907 .0372 .019 |
|
O5 .2873 .5714 .1178 .019 |
|
O6 .4823 .6180 .1704 .019 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leucite |
|
Gatta G D, Rotiroti N, Ballaran T B, Pavese A |
| |
American Mineralogist 93 (2008) 1588-1596 |
|
Leucite at high pressure: Elastic behavior, phase stability, |
|
and petrological implications |
|
Locality: Sabatini volcanic district, Lazium, Italy |
|
Note: P = .0001 GPa in air after decompression |
|
_database_code_amcsd 0004678 |
|
13.073 13.073 13.731 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
KK .36560 .3642 .1138 .948 .0498 |
|
NaK .36560 .3642 .1138 .026 .0498 |
|
FeT1 .0574 .3964 .1669 .003 .0109 |
|
AlT1 .0574 .3964 .1669 .330 .0109 |
|
SiT1 .0574 .3964 .1669 .667 .0109 |
|
FeT2 .1674 .6115 .1281 .003 .0101 |
|
AlT2 .1674 .6115 .1281 .330 .0101 |
|
SiT2 .1674 .6115 .1281 .667 .0101 |
|
FeT3 .3925 .6417 .08628 .003 .0102 |
|
AlT3 .3925 .6417 .08628 .330 .0102 |
|
SiT3 .3925 .6417 .08628 .667 .0102 |
|
O1 .1320 .3146 .1101 .0270 |
|
O2 .0914 .5111 .1309 .0237 |
|
O3 .1455 .6804 .2272 .0173 |
|
O4 .1334 .6851 .0360 .0217 |
|
O5 .2893 .5760 .1205 .0197 |
|
O6 .4836 .6173 .1668 .0176 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phillipsite |
| |
Gatta G D, Cappelletti P, Rotiroti N, Slebodnick C, Rinaldi R |
| |
American Mineralogist 94 (2009) 190-199 |
|
New insights into the crystal structure and crystal chemistry of the zeolite |
|
phillipsite |
|
Locality: "Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia |
|
Note: T = 298 K |
|
Note: Chemistry and structural occupancy are not consistent |
|
_database_code_amcsd 0004834 |
|
9.9238 14.3145 8.7416 90 124.920 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) |
|
K1 .8674 .25 .226 .58 .0543 .078 .023 .065 0 .042 0 |
|
K2 .8451 .25 .187 .30 .059 .057 .035 .112 0 .064 0 |
|
Na .6682 .37452 .5593 .36 .0324 .0334 .0416 .0267 -.0131 .0199 -.0075 |
|
Ca .6682 .37452 .5593 .16 .0324 .0334 .0416 .0267 -.0131 .0199 -.0075 |
|
Al1 .72527 .00683 .28477 .375 .01380 .0123 .0156 .0122 .0007 .0063 -.0008 |
|
Al2 .42172 .13923 .04494 .375 .01350 .0122 .0122 .0145 .0010 .0067 -.0003 |
|
Al3 .04307 .02522 .28043 .375 .01287 .0142 .0139 .0112 -.0017 .0077 -.0009 |
|
Al4 .08288 .14052 .00296 .375 .01359 .0166 .0112 .0156 -.0009 .0108 -.0005 |
|
Si1 .72527 .00683 .28477 .625 .01380 .0123 .0156 .0122 .0007 .0063 -.0008 |
|
Si2 .42172 .13923 .04494 .625 .01350 .0122 .0122 .0145 .0010 .0067 -.0003 |
|
Si3 .04307 .02522 .28043 .625 .01287 .0142 .0139 .0112 -.0017 .0077 -.0009 |
|
Si4 .08288 .14052 .00296 .625 .01359 .0166 .0112 .0156 -.0009 .0108 -.0005 |
|
O1 .0615 .11290 .1724 .0250 .0347 .0237 .0235 -.0004 .0207 .0036 |
|
O2 .6291 .58688 .1499 .0261 .0326 .0239 .0221 .0050 .0158 .0056 |
|
O3 .5947 .09597 .2286 .0276 .0204 .0280 .0241 .0072 .0067 -.0010 |
|
O4 .0399 .92452 .1868 .0267 .0306 .0196 .0251 -.0006 .0130 -.0060 |
|
O5 .8771 .04490 .2722 .0262 .0247 .0282 .0331 -.0015 .0207 -.0008 |
|
O6 .2793 .37402 .0853 .0299 .0237 .0350 .0358 -.0020 .0197 -.0015 |
|
O7 .7927 .52202 .5036 .0249 .0211 .0333 .0152 .0012 .0074 -.0020 |
|
O8 .5455 .75 -.0257 .0275 .0360 .0148 .0336 0 .0211 0 |
|
O9 .0224 .25 -.0610 .0276 .0343 .0160 .0269 0 .0143 0 |
|
Wat1 1.2177 .25 .5627 .91 .081 .130 .042 .047 0 .036 0 |
|
Wat2 .2129 .75 .4774 .95 .088 .060 .127 .039 0 .007 0 |
|
Wat3 .3513 .6450 .1717 .87 .110 .070 .180 .095 .005 .055 -.006 |
|
Wat4 .582 .786 .568 .29 .066 .032 .093 .047 .003 .008 -.008 |
|
Wat4 .545 .735 .551 .14 .051 |
|
Wat5 .5209 .9854 .5421 .432 .084 .076 .116 .096 .009 .071 .042 |
|
Wat6 .5984 .8864 .5662 .30 .133 .075 .189 .058 -.070 -.008 .064 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phillipsite |
| |
Gatta G D, Cappelletti P, Rotiroti N, Slebodnick C, Rinaldi R |
| |
American Mineralogist 94 (2009) 190-199 |
|
New insights into the crystal structure and crystal chemistry of the zeolite |
|
phillipsite |
|
Locality: "Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia |
|
Note: T = 100 K |
|
Note: Chemistry and structural occupancy are not consistent |
|
_database_code_amcsd 0004835 |
|
9.8511 14.2476 8.6422 90 124.319 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) |
|
K1 .85967 .25 .2279 .796 .0299 .0300 .0147 .0432 0 .0196 0 |
|
K2 .822 .25 .138 .075 .028 .023 .026 .047 0 .027 0 |
|
Na1 .39299 .37620 .5585 .35 .0235 .0152 .0318 .0192 .0023 .0071 -.0068 |
|
Ca1 .39299 .37620 .5585 .15 .0235 .0152 .0318 .0192 .0023 .0071 -.0068 |
|
Na2 .4560 .3150 .656 .045 .058 |
|
Ca2 .4560 .3150 .656 .025 .058 |
|
Al1 .73740 .02709 .28032 .375 .00971 .00852 .00999 .00851 .00073 .00352 -.00092 |
|
Al2 .42066 .14079 -.00085 .375 .01058 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Al3 .06192 .00519 .28590 .375 .01068 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Al4 .12529 .13921 .04726 .375 .01030 .01173 .00958 .01115 -.00097 .00739 .00008 |
|
Si1 .73740 .02709 .28032 .625 .00971 .00852 .00999 .00851 .00073 .00352 -.00092 |
|
Si2 .42066 .14079 -.00085 .625 .01058 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Si3 .06192 .00519 .28590 .625 .01068 .01106 .01159 .00986 -.00117 .00619 -.00032 |
|
Si4 .12529 .13921 .04726 .625 .01030 .01173 .00958 .01115 -.00097 .00739 .00008 |
|
O1 .13911 .09415 .23177 .02237 .0293 .0225 .0188 -.0077 .0157 -.0012 |
|
O2 .64477 .57363 .18824 .02025 .0232 .0147 .0203 .0033 .0108 .0037 |
|
O3 .61319 .11578 .16950 .01856 .0138 .0167 .0179 .0026 .0045 .0020 |
|
O4 .02204 .91187 .14892 .02034 .0198 .0193 .0166 -.0004 .0070 -.0028 |
|
O5 .89803 .04451 .27452 .01971 .0160 .0207 .0232 .0011 .0115 -.0010 |
|
O6 .30724 .37356 .08322 .0239 .0196 .0280 .0293 .0001 .0169 -.0007 |
|
O7 .78704 .47439 .49591 .01927 .0189 .0253 .0121 -.0031 .0079 -.0016 |
|
O8 .58790 .75 .0709 .0219 .0282 .0152 .0186 0 .0110 0 |
|
O9 .07278 .25 .0317 .0212 .0222 .0127 .0251 0 .0110 0 |
|
Wat1 1.2322 .25 .5194 .895 .0537 .0521 .089 .0222 0 .0222 0 |
|
Wat2 .1594 .75 .4340 .873 .0347 .0419 .0204 .0276 0 .0110 0 |
|
Wat3 .3190 .8485 .1715 .748 .0717 .0485 .101 .083 .0033 .0476 .0116 |
|
Wat4 .4937 .7787 .5669 .393 .0499 .0303 .088 .0295 -.0094 .0154 .0040 |
|
Wat5 .5196 .9840 .5356 .441 .074 .031 .092 .100 .0298 .037 .035 |
|
Wat6 .4852 .8954 .5800 .277 .073 .084 .111 .029 .076 .035 .031 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pollucite |
|
Gatta G D, Rotiroti N, Boffa Ballaran T, Sanchez-Valle C, Pavese A |
| |
American Mineralogist 94 (2009) 1137-1143 |
|
Elastic behavior and phase stability of pollucite, a potential host for nuclear waste |
|
Locality: Greenwood, Oxford County, Maine, USA |
|
_database_code_amcsd 0004971 |
|
13.667 13.667 13.667 90 90 90 Ia3d |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cs .125 .125 .125 .670 .0348 .0348 .0348 .0348 .0040 .0040 .0040 |
|
Wat .125 .125 .125 .330 .0348 .0348 .0348 .0348 .0040 .0040 .0040 |
|
Na .25 .125 0 .068 .022 |
|
SiT .125 .66217 .58783 .739 .0152 .0144 .0156 .0156 .0025 .0025 -.0022 |
|
AlT .125 .66217 .58783 .256 .0152 .0144 .0156 .0156 .0025 .0025 -.0022 |
|
O .1047 .1336 .7196 .0402 .049 .045 .025 .009 .0100 .0022 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gobbinsite |
|
Gatta G D, Birch W D, Rotiroti N |
| |
American Mineralogist 95 (2010) 481-486 |
|
Reinvestigation of the crystal structure of the zeolite gobbinsite: |
|
a single-crystal x-ray diffraction study |
|
Locality: Bundoora, Melbourne, Victoria, Australia |
|
_database_code_amcsd 0005035 |
|
10.1035 9.7819 10.1523 90 90 90 Pmnb |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .0753 .5486 .6519 .592 .074 .0586 .116 .0462 .0101 .0169 .0319 |
|
Ca .0447 .5065 .5408 .154 .098 .163 .071 .061 -.022 -.014 .016 |
|
AlT1 .40570 .13813 .35438 .353 .0121 .0114 .0123 .0125 -.0004 -.0017 .00146 |
|
SiT1 .40570 .13813 .35438 .647 .0121 .0114 .0123 .0125 -.0004 -.0017 .00146 |
|
AlT2 .40577 -.17927 .40411 .353 .0117 .0110 .0116 .0124 -.0004 -.0009 -.00130 |
|
SiT2 .40577 -.17927 .40411 .647 .0117 .0110 .0116 .0124 -.0004 -.0009 -.00130 |
|
O1 .44147 -.02673 .34254 .0255 .0292 .0178 .0295 -.0007 .0023 .0037 |
|
O2 .50124 .21335 .46586 .0253 .0262 .0242 .0256 -.0009 -.0086 -.0028 |
|
O3 .43921 .20512 .20920 .0291 .0393 .0251 .0230 .0023 .0006 .0074 |
|
O4 .25 .16485 .39755 .0282 .0189 .0339 .0317 0 0 -.0045 |
|
O5 .25 -.1873 .45158 .0284 .0175 .0348 .0328 0 0 .0044 |
|
Wat1 .75 -.4058 .2289 .54 .132 .039 .269 .088 0 0 .091 |
|
Wat2 .75 -.1176 .3039 .47 .107 .070 .194 .058 0 0 .018 |
|
Wat2a .75 -.2013 .2151 .51 .098 .059 .143 .092 0 0 -.037 |
|
Wat3a .75 .1263 .0802 .54 .129 .125 .150 .112 0 0 .008 |
|
Wat3b .75 .0333 -.0225 .67 .305 .76 .069 .084 0 0 .004 |
|
Wat3c .75 .0358 -.0219 .54 .146 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Thomsonite-Ca |
| |
Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M |
| |
American Mineralogist 95 (2010) 495-502 |
|
Crystal structure and low-temperature behavior of "disordered" thomsonite |
|
Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy |
|
T = 295.5 K |
|
_database_code_amcsd 0005037 |
|
13.0809 13.0597 6.6051 90 90 90 Pbmn |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .05755 0 .27736 .700 .0135 .0127 .0152 .0126 0 .0019 0 |
|
CaNa .05755 0 .27736 .300 .0135 .0127 .0152 .0126 0 .0019 0 |
|
Ca .5 .02423 0 .473 .0144 .0096 .0247 .0088 0 .0015 0 |
|
AlT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018 |
|
SiT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018 |
|
AlT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033 |
|
SiT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033 |
|
AlT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0 |
|
SiT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0 |
|
O1 .35599 0 .2320 .0116 .0103 .0099 .0146 0 .0009 0 |
|
O2 .18715 .12254 .15831 .0202 .0133 .0291 .0181 -.0030 .0000 -.0022 |
|
O3 0 .13831 0 .0128 .0102 .0124 .0158 0 -.0002 0 |
|
O4 .38882 .18394 .08666 .0203 .0266 .0148 .0194 .0027 -.0018 .0016 |
|
O5 .31168 .16259 .48011 .0181 .0182 .0225 .0136 .0048 .0006 .0017 |
|
O6 .16322 .19105 .76725 .0169 .0207 .0169 .0132 -.0061 .0012 -.0007 |
|
OW1 .12651 0 .6214 .952 .0301 .0343 .0111 .0449 0 -.0140 0 |
|
OW2 .39281 0 .7218 .966 .0282 .0355 .0276 .0216 0 -.0137 0 |
|
OW3 0 .15299 .5 .912 .0300 .0227 .0279 .0395 0 -.0162 0 |
|
HW1 .1557 .0552 .678 .952 .069 |
|
HW2 .3776 .0600 .652 .966 .067 |
|
HW3 .0426 .1975 .557 .912 .081 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Thomsonite-Ca |
| |
Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M |
| |
American Mineralogist 95 (2010) 495-502 |
|
Crystal structure and low-temperature behavior of "disordered" thomsonite |
|
Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy |
|
T = 98.0 K |
|
_database_code_amcsd 0005038 |
|
13.0603 13.0456 6.5981 90 90 90 Pbmn |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .05752 0 .27934 .676 .0066 .0069 .0073 .0056 0 .0010 0 |
|
CaNa .05752 0 .27934 .324 .0066 .0069 .0073 .0056 0 .0010 0 |
|
Ca .5 .02656 0 .474 .0059 .0048 .0096 .0034 0 .0004 0 |
|
AlT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046 |
|
SiT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046 |
|
AlT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049 |
|
SiT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049 |
|
AlT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0 |
|
SiT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0 |
|
O1 .35713 0 .23256 .0076 .0064 .0080 .0085 0 .0006 0 |
|
O2 .18719 .12228 .16066 .0144 .0109 .0206 .0116 -.0034 .0021 -.0041 |
|
O3 0 .13719 0 .0096 .0077 .0101 .0110 0 -.0001 0 |
|
O4 .38882 .18421 .08607 .0147 .0211 .0106 .0126 .0030 -.0035 -.0011 |
|
O5 .31316 .16315 .48127 .0114 .0105 .0146 .0094 .0015 .0001 .0035 |
|
O6 .16354 .18953 .76774 .0109 .0145 .0100 .0083 -.0030 -.0005 -.0012 |
|
OW1 .12617 0 .6206 .947 .0161 .0183 .005 .0249 0 -.0079 0 |
|
OW2 .39103 0 .7239 .979 .0124 .0153 .0121 .0098 0 -.0050 0 |
|
OW3 0 .15273 .5 .923 .0170 .0135 .0118 .0257 0 -.0124 0 |
|
HW1 .1551 .0571 .677 .947 .047 |
|
HW2 .3736 .0561 .653 .979 .040 |
|
HW3 .0396 .1951 .561 .923 .042 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gramaccioliite-(Y) |
| |
Orlandi P, Pasero M, Rotiroti N, Olmi F, Demartin F, Moelo Y |
| |
European Journal of Mineralogy 16 (2004) 171-175 |
|
Gramaccioliite-(Y), a new mineral of the crichtonite group from Stura Valley, Piedmont, Italy |
|
Locality: the gneiss of the Hercynian Massif of Argentera at Sambuco, Italy |
|
_database_code_amcsd 0007033 |
|
9.186 9.186 9.186 68.82 68.82 68.82 R-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) |
|
Pb0 0 0 0 .60 .0319 .0283 .0283 .0283 -.0035 -.0035 -.0035 |
|
Sr0 0 0 0 .30 .0319 .0283 .0283 .0283 -.0035 -.0035 -.0035 |
|
Y1 .5 .5 .5 .48 .0084 .0092 .0092 .0092 -.0033 -.0033 -.0033 |
|
Mn1 .5 .5 .5 .34 .0084 .0092 .0092 .0092 -.0033 -.0033 -.0033 |
|
Ce1 .5 .5 .5 .12 .0084 .0092 .0092 .0092 -.0033 -.0033 -.0033 |
|
U1 .5 .5 .5 .06 .0084 .0092 .0092 .0092 -.0033 -.0033 -.0033 |
|
Fe2 .3096 .3096 .3096 .0120 .0116 .0116 .0116 -.0027 -.0027 -.0027 |
|
Fe3 .3483 .1260 .0204 .0128 .0130 .0140 .0136 -.0035 -.0040 -.0058 |
|
Ti4 .3088 .7192 .1480 .0109 .0119 .0106 .0108 -.0035 -.0012 -.0048 |
|
Ti5 .4738 .0807 .6423 .0110 .0096 .0122 .0126 -.0038 -.0020 -.0047 |
|
O1 .302 .629 .377 .014 |
|
O2 .150 .238 .937 .011 |
|
O3 .919 .461 .302 .009 |
|
O4 .144 .515 .991 .009 |
|
O5 .386 .487 .137 .007 |
|
O6 .705 .242 .070 .011 |
|
O7 .2149 .2149 .2149 .012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mg3Si4O10(OH)2*H2O |
| |
Zanazzi P F, Comodi P, Nazzareni S, Rotiroti N, van Smaalen S |
| |
Physics and Chemistry of Minerals 34 (2007) 23-29 |
|
Behavior of 10-A phase at low temperatures |
|
Sample: T = 293 K |
|
_database_code_amcsd 0009050 |
|
5.3007 9.186 10.185 90 99.97 90 C2/m |
|
atom x y z occ Uiso |
|
Si .5767 .1668 .2305 .0129 |
|
Mg1 0 .5 .5 .0131 |
|
Mg2 0 .8338 .5 .0132 |
|
O1 .8098 .2485 .1757 .0169 |
|
O2 .5555 0 .1756 .0168 |
|
O3 .6303 .1669 .3916 .0117 |
|
OH4 .1322 0 .3950 .0127 |
|
Wat5 .014 0 .026 .5 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mg3Si4O10(OH)2*H2O |
| |
Zanazzi P F, Comodi P, Nazzareni S, Rotiroti N, van Smaalen S |
| |
Physics and Chemistry of Minerals 34 (2007) 23-29 |
|
Behavior of 10-A phase at low temperatures |
|
Sample: T = 116 K |
|
_database_code_amcsd 0009051 |
|
5.3000 9.182 10.096 90 100.05 90 C2/m |
|
atom x y z occ Uiso |
|
Si .5753 .1665 .2284 .003 |
|
Mg1 0 .5 .5 .005 |
|
Mg2 0 .8337 .5 .005 |
|
O1 .8105 .2456 .1719 .007 |
|
O2 .5537 0 .1736 .009 |
|
O3 .6301 .1667 .3917 .006 |
|
OH4 .1310 0 .3922 .004 |
|
Wat5 .014 0 .031 .5 .025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Molybdomenite |
|
Pasero M, Rotiroti N |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 2003 (2003) 145-152 |
|
The crystal structure of molybdomenite, PbSeO3 |
|
Locality: El Dragon mine, Potosi, Bolivia |
|
_database_code_amcsd 0014923 |
|
4.5437 5.5137 6.634 90 106.547 90 P2_1/m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .6386 .25 .3011 .0283 .0284 .0257 0 .0109 0 |
|
Se .0847 .75 .1634 .022 .021 .021 0 .0074 0 |
|
O1 .704 .75 .124 .025 .056 .049 0 .015 0 |
|
O2 .199 .512 .338 .033 .014 .030 -.002 .007 .002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
