|
Heulandite-Ca |
| |
Gunter M E, Armbruster T, Kohler T, Knowles C R |
 |
American Mineralogist 79 (1994) 675-682 |
|
Crystal structure and optical properties of Na- and Pb-exchanged |
|
heulandite-group zeolites |
|
Sample: nonexchanged |
|
Atomic parameters from ICSD |
|
_database_code_amcsd 0001668 |
|
17.671 17.875 7.412 90 116.39 90 C2/m |
|
atom x y z occ Biso |
|
Na1 .1549 0 .6666 .228 6.3 |
|
Ca1 .1549 0 .6666 .44 6.3 |
|
Ca2 .5402 0 .2031 .484 2.74 |
|
K .2763 0 .01 .03 9.9 |
|
Na2 .2763 0 .01 .097 9.9 |
|
Si1 .1794 .1698 .0967 .753 1.34 |
|
Al1 .1794 .1698 .0967 .247 1.34 |
|
Si2 .2886 .0899 .5008 .753 1.42 |
|
Al2 .2886 .0899 .5008 .247 1.42 |
|
Si3 .2917 .3096 .2831 .753 1.35 |
|
Al3 .2917 .3096 .2831 .247 1.35 |
|
Si4 .0646 .2984 .411 .753 1.34 |
|
Al4 .0646 .2984 .411 .247 1.34 |
|
Si5 0 .2131 0 .753 1.4 |
|
Al5 0 .2131 0 .247 1.4 |
|
O1 .3048 0 .5466 2.8 |
|
O2 .2313 .1194 .6132 3.05 |
|
O3 .1833 .1543 .8842 3.22 |
|
O4 .2385 .1065 .2555 2.45 |
|
O5 0 .3259 .5 3.4 |
|
O6 .082 .1587 .0626 2.22 |
|
O7 .3729 .266 .4508 3.26 |
|
O8 .0089 .2662 .1842 2.78 |
|
O9 .2103 .2542 .1783 2.64 |
|
O10 .1155 .3723 .3988 2.64 |
|
OH11 .2763 0 .01 .83 9.9 |
|
OH12 .5 0 .5 7.9 |
|
OH13 .4228 .0817 .0307 5.4 |
|
OH14 .094 0 .285 13.2 |
|
OH15 .082 .005 .867 .43 11.84 |
|
OH16 0 .0873 .5 20.5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Heulandite-Na |
| |
Gunter M E, Armbruster T, Kohler T, Knowles C R |
|
American Mineralogist 79 (1994) 675-682 |
|
Crystal structure and optical properties of Na- and Pb-exchanged |
|
heulandite-group zeolites |
|
Sample: Na-exchanged |
|
Atomic parameters from ICSD |
|
_database_code_amcsd 0001669 |
|
17.767 17.977 7.422 90 116.14 90 C2/m |
|
atom x y z occ Biso |
|
Na1 .1726 0 .689 .80 10.3 |
|
Na2 .5392 0 .243 .84 7.3 |
|
Na3 .2839 0 .029 .16 16.1 |
|
Si1 .1788 .1698 .0958 .753 1.49 |
|
Al1 .1788 .1698 .0958 .247 1.49 |
|
Si2 .2864 .0892 .4949 .753 1.53 |
|
Al2 .2864 .0892 .4949 .247 1.53 |
|
Si3 .2905 .3098 .2826 .753 1.52 |
|
Al3 .2905 .3098 .2826 .247 1.52 |
|
Si4 .0673 .2978 .4171 .753 1.52 |
|
Al4 .0673 .2978 .4171 .247 1.52 |
|
Si5 0 .2165 0 .753 1.6 |
|
Al5 0 .2165 0 .247 1.6 |
|
O1 .3026 0 .537 2.4 |
|
O2 .2341 .1197 .6182 3.23 |
|
O3 .1879 .1556 .891 4. |
|
O4 .2311 .1033 .2498 2.79 |
|
O5 0 .3218 .5 3.8 |
|
O6 .0807 .1609 .0493 2.83 |
|
O7 .3737 .2686 .4492 3.37 |
|
O8 .0145 .2709 .1862 3.4 |
|
O9 .2123 .2521 .1875 2.93 |
|
O10 .1199 .3719 .4212 2.99 |
|
OH11 .2839 0 .029 .68 16.1 |
|
OH12 .5 0 .5 13.6 |
|
OH13 .422 .0814 .035 13.1 |
|
OH14 .074 0 .04 .56 26.9 |
|
OH15 .082 0 .271 25.4 |
|
OH16 .072 -.029 .758 .37 11.84 |
|
O17 0 .1 .5 22.2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Heulandite |
 |
Gunter M E, Armbruster T, Kohler T, Knowles C R |
|
American Mineralogist 79 (1994) 675-682 |
|
Crystal structure and optical properties of Na- and Pb-exchanged |
|
heulandite-group zeolites |
|
Sample: Pb-exchanged |
|
Atomic parameters from ICSD |
|
_database_code_amcsd 0001670 |
|
17.767 17.917 7.432 90 116.33 90 Cm |
|
atom x y z occ Biso |
|
Si1 .1796 .1695 .091 .753 1.04 |
|
Al1 .1796 .1695 .091 .247 1.04 |
|
Si2 .8222 .8315 -.094 .753 1.01 |
|
Al2 .8222 .8315 -.094 .247 1.01 |
|
Si3 .2874 .0894 .493 .753 .98 |
|
Al3 .2874 .0894 .493 .247 .98 |
|
Si4 .7161 -.0903 .503 .753 1.38 |
|
Al4 .7161 -.0903 .503 .247 1.38 |
|
Si5 .2961 .3081 .288 .753 1.03 |
|
Al5 .2961 .3081 .288 .247 1.03 |
|
Si6 .7105 .6919 .718 .753 1.04 |
|
Al6 .7105 .6919 .718 .247 1.04 |
|
Si7 .0670 .2991 .417 .753 .94 |
|
Al7 .0670 .2991 .417 .247 .94 |
|
Si8 -.0634 .6980 .589 .753 1.1 |
|
Al8 -.0634 .6980 .589 .247 1.1 |
|
Si9 0 .2160 0 .753 1.3 |
|
Al9 0 .2160 0 .247 1.3 |
|
O1 .299 0 .555 2.4 |
|
O2 .199 .5 .458 2.2 |
|
O3 .2351 .1248 .613 2.5 |
|
O4 .7762 .877 .403 2.6 |
|
O5 .188 .1508 .885 3.2 |
|
O6 .8193 .8482 .117 1.8 |
|
O7 .231 .1017 .245 3.2 |
|
O8 .7611 .8948 .752 1.2 |
|
O9 0 .328 .5 2.3 |
|
O10 .082 .1623 .047 2.9 |
|
O11 -.0824 .8414 -.067 1.2 |
|
O12 .3807 .2654 .453 2.5 |
|
O13 .631 .7368 .558 2.7 |
|
O14 .0099 .2643 .194 2.7 |
|
O15 -.0123 .7257 .817 2.5 |
|
O16 .2118 .2526 .178 2.3 |
|
O17 .7891 .7478 .829 2.2 |
|
O18 .1187 .3726 .401 1.5 |
|
O19 .882 .625 .58 3.3 |
|
Pb1 .1505 0 .679 .32 5.4 |
|
Pb2 .852 0 .327 .4 4.4 |
|
Pb3 .0381 .5 .1979 .6 2.97 |
|
Pb4 .217 0 .877 .14 6.4 |
|
Pb5 .794 0 .14 .12 4.9 |
|
Pb6 -.011 .0768 .667 .14 12.7 |
|
Pb7 .009 .9 .484 .07 12.7 |
|
O20 .4218 .0873 .034 2.9 |
|
O21 .017 .074 .322 .76 2. |
|
O22 .499 0 .502 8.4 |
|
O23 -.076 0 .121 .88 7.61 |
|
O24 .077 0 .268 1.14 9.29 |
|
O25 .274 0 -.004 .6 2.2 |
|
O26 .724 0 -.018 .86 8.7 |
|
O27 .29 0 .25 .22 6.32 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
|
Sample: T = 100 K |
|
_database_code_amcsd 0002619 |
|
12.468 12.468 11.894 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 0 0 0 .967 .00299 .00320 .00265 .00041 -.00043 -.00043 |
|
Al1 0 0 0 .033 .00299 .00320 .00265 .00041 -.00043 -.00043 |
|
Ca1 .36177 0 .25 .0034 .0041 .0042 0 0 -.00074 |
|
Ca2 0 .25 .125 .00454 .00454 .0043 -.0011 0 0 |
|
Si1 .11595 0 .25 .0027 .0037 .0030 0 0 -.0004 |
|
O1 .29522 .71857 .09654 .0057 .0045 .0034 -.0005 .0002 -.0008 |
|
O2 .15985 .55463 .05400 .0047 .0050 .0049 -.0011 .0007 .0008 |
|
O3 .4427 .3601 .0219 .954 .0058 .0054 .0052 -.0006 .0013 -.0003 |
|
Si2 .5 .25 .125 .044 .4 |
|
H3 .432 .350 .083 .95 2.1 |
|
O3a .454 .347 .030 .044 .79 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
|
Sample: T = 293 K |
|
_database_code_amcsd 0002620 |
|
12.489 12.489 11.909 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 0 0 0 .967 .00571 .00572 .00478 .00100 -.00063 -.00075 |
|
Al1 0 0 0 .033 .00571 .00572 .00478 .00100 -.00063 -.00075 |
|
Ca1 .36180 0 .25 .00605 .00740 .00775 0 0 -.00111 |
|
Ca2 0 .25 .125 .00918 .00918 .0072 -.00300 0 0 |
|
Si1 .11599 0 .25 .0045 .0057 .0046 0 0 -.00035 |
|
O1 .29485 .71842 .09651 .0094 .0070 .0056 -.0009 .0003 -.0011 |
|
O2 .15990 .55480 .05381 .0071 .0085 .0074 -.0018 .0008 .0012 |
|
O3 .44271 .36023 .02146 .947 .0093 .0071 .0083 -.0014 .0022 -.0007 |
|
Si2 .5 .25 .125 .047 .6 |
|
H3 .433 .354 .080 .95 4.6 |
|
O3a .456 .346 .036 .044 .79 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
|
Sample: P = 8.6 GPa |
|
_database_code_amcsd 0002621 |
|
12.1577 12.1577 11.6919 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 0 0 .00133 .00149 .00164 .00018 -.00015 .00009 |
|
Ca1 .36427 0 .25 .00149 .00172 .00190 0 0 .00009 |
|
Ca2 0 .25 .125 .00172 .00172 .00173 -.00090 0 0 |
|
Si1 .11789 0 .25 .947 .74 |
|
O1 .29942 .71776 .09575 .91 |
|
O2 .15909 .55218 .05617 .86 |
|
O3 .44546 .35596 .02735 .76 |
|
Si2 .5 .25 .125 .047 .8 |
|
H3 .433 .354 .08 .95 5.0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn hydrogarnet, henritermierite |
|
Sample: T = 293 K after heating to 800 K |
|
_database_code_amcsd 0002622 |
|
12.1225 12.1225 12.1225 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
Mn1 0 0 0 1.33 |
|
Mn2 .312 .062 3/8 .044 .79 |
|
Ca 0 .25 .125 1.42 |
|
Si1 3/8 0 .25 .81 .9 |
|
O .4627 -.0487 .1540 2.0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hemimorphite |
|
Libowitzky E, Kohler T, Armbruster T, Rossman G R |
| |
European Journal of Mineralogy 9 (1997) 803-810 |
|
Proton disorder in dehydrated hemimorphite - IR spectroscopy |
|
and X-ray structure refinement at low and ambient temperatures |
|
T = 110 K |
|
_database_code_amcsd 0006696 |
|
8.181 10.841 5.081 90 90 90 Imm2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .78969 .84232 0 .00475 .00602 .00367 .00458 -.00075 -.00007 .00008 |
|
Si 0 .85672 .4908 .00384 .0052 .0026 .0037 0 0 -.0003 |
|
O1 .8362 .7964 .3649 .0060 .0086 .0065 .0052 -.0036 -.0008 .0008 |
|
O2 0 .8416 .8084 .0060 .0067 .0066 .0049 0 0 .0004 |
|
O3 .6826 0 .9453 .0129 .0075 .0044 .0267 0 -.0007 0 |
|
O4 0 0 .3967 .0066 .0102 .0026 .0071 0 0 0 |
|
H3 .69 0 .759 .5 .05 |
|
H3' .569 0 .98 .5 .05 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hemimorphite |
|
Libowitzky E, Kohler T, Armbruster T, Rossman G R |
| |
European Journal of Mineralogy 9 (1997) 803-810 |
|
Proton disorder in dehydrated hemimorphite - IR spectroscopy |
|
and X-ray structure refinement at low and ambient temperatures |
|
T = 293 K |
|
_database_code_amcsd 0006697 |
|
8.191 10.824 5.088 90 90 90 Imm2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .79052 .84184 0 .00926 .01076 .00916 .00756 -.00181 -.0002 .00024 |
|
Si 0 .85625 .4917 .00635 .0079 .0059 .0053 0 0 .0004 |
|
O1 .8371 .7960 .3645 .0120 .0141 .0141 .0080 -.0068 -.0024 .0026 |
|
O2 0 .8402 .8074 .0104 .0100 .0154 .0059 0 0 .0009 |
|
O3 .6842 0 .9490 .0206 .0153 .0101 .036 0 -.0042 0 |
|
O4 0 0 .3992 .0119 .0186 .0048 .0124 0 0 0 |
|
H3 .65 0 .772 .5 .05 |
|
H3' .569 0 .94 .5 .05 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Groutite |
|
Kohler T, Armbruster T, Libowitzky E |
| |
Journal of Solid State Chemistry 133 (1997) 486-500 |
|
Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH, |
|
and manganite, gamma-MnOOH, and their relations to the manganese |
|
dioxides ramsdellite and pyrolusite |
|
Locality: Nchwaning Mine, Kalahari manganese field, Republic of South Africa |
|
_database_code_amcsd 0013941 |
|
10.667 2.871 4.554 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) |
|
Mn .14014 .25 -.05014 .00616 .00696 .00534 .00620 0 .00099 0 |
|
O1 -.18652 .25 .2989 .0074 .0082 .0067 .0073 0 .0017 0 |
|
O2 -.07017 .25 -.1947 .0074 .0087 .0076 .0058 0 -.0001 0 |
|
H -.099 .25 .641 .038 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Manganite |
|
Kohler T, Armbruster T, Libowitzky E |
| |
Journal of Solid State Chemistry 133 (1997) 486-500 |
|
Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH, |
|
and manganite, gamma-MnOOH, and their relations to the manganese |
|
dioxides ramsdellite and pyrolusite |
|
Locality: Nchwaning Mine, Kalahari manganese field, Republic of South Africa |
|
Note: Uiso corrected |
|
_database_code_amcsd 0013942 |
|
5.304 5.277 5.304 90 114.38 90 P2_1/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn -.23684 .01033 .75464 .0063 .00451 .00564 .00477 .00070 -.00209 -.00056 |
|
O2 .8752 .1256 .1206 .0061 .0058 .0067 .0064 .0007 .0030 -.0008 |
|
O1 .3749 .1238 .6279 .0083 .0061 .0062 .0066 .0001 -.0035 -.0004 |
|
H .284 .027 .725 .029 |
|
|
| 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.
