|
Zeunerite |
 |
Hennig C, Reck G, Reich T, Robberg A, Kraus W, Sieler J |
 |
Zeitschrift fur Kristallographie 218 (2003) 37-45 |
|
EXAFS and XRD investigations of zeunerite and meta-zeunerite |
|
Locality: synthetic |
|
_database_code_amcsd 0011096 |
|
7.1751 7.1751 20.8728 90 90 90 I4/mmm |
|
atom x y z occ Uiso |
|
Cu1 0 0 .5 .85 .015 |
|
Cu2 0 0 .1210 .075 .015 |
|
U 0 0 .2948 .013 |
|
As 0 .5 .25 .017 |
|
O1 0 0 .3825 .029 |
|
O2 0 0 .2099 .026 |
|
O3 .0407 .3185 .2983 .5 .025 |
|
Wat1 .9840 .7309 .5 .5 .035 |
|
Wat2 .2354 .5837 .5868 .5 .032 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Metazeunerite |
|
Hennig C, Reck G, Reich T, Robberg A, Kraus W, Sieler J |
|
Zeitschrift fur Kristallographie 218 (2003) 37-45 |
|
EXAFS and XRD investigations of zeunerite and meta-zeunerite |
|
Locality: synthetic |
|
Sample: Ordered |
|
_database_code_amcsd 0011097 |
|
7.1065 7.1065 17.4195 90 90 90 *P4/ncc |
|
.25 -.25 0 |
|
atom x y z occ Uiso |
|
Cu .25 .25 .6892 .5 .021 |
|
U .25 .25 .4448 .015 |
|
As .75 .25 .5 .017 |
|
O1 .25 .25 .5473 .017 |
|
O2 .25 .25 .3429 .018 |
|
O3 .1987 .5670 .4410 .008 |
|
Wat .1890 .9820 .6913 .028 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Metazeunerite |
|
Hennig C, Reck G, Reich T, Robberg A, Kraus W, Sieler J |
|
Zeitschrift fur Kristallographie 218 (2003) 37-45 |
|
EXAFS and XRD investigations of zeunerite and meta-zeunerite |
|
Locality: synthetic |
|
Sample: Disordered |
|
_database_code_amcsd 0011098 |
|
7.1065 7.1065 8.7095 90 90 90 *P4/nmm |
|
.25 -.25 0 |
|
atom x y z occ Uiso |
|
Cu .25 .25 .3783 .5 .021 |
|
U .25 .25 .8896 .014 |
|
As .75 .25 0 .016 |
|
O1ax .25 .25 .0944 .017 |
|
O2ax .25 .25 .6859 .017 |
|
Oeq .8005 .4330 .1157 .5 .019 |
|
Wat .1870 .5169 .3836 .5 .056 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Omongwaite |
| |
Freyer D, Reck G, Bremer M, Voigt W |
| |
Monatshefte fur Chemie 130 (1999) 1179-1193 |
|
Thermal behaviour and crystal structure of sodium-containing hemihydrates |
|
of calcium sulfate |
|
Note: subcell |
|
Locality: synthetic |
|
_database_code_amcsd 0014668 |
|
12.0890 6.903 6.3537 90 90.089 90 C2 |
|
atom x y z occ Uiso |
|
Ca(1) .2685 .1884 .6671 .033 |
|
Ca(2) 0 -.0066 0 .572 .021 |
|
Na(2) 0 -.0066 0 .428 .021 |
|
S(1) 0 .0040 .5 .019 |
|
S(2) .2726 .1842 .1690 .017 |
|
O(1) .0710 .1244 .6354 .037 |
|
O(2) .1782 .1464 .0203 .043 |
|
O(3) .3691 .2302 .0422 .041 |
|
O(4) .2453 .3417 .3020 .042 |
|
O(5) .2988 .0143 .2934 .034 |
|
O(6) .0655 -.1235 .3584 .034 |
|
Wat .0430 .5030 .3120 .71 .119 |
|
Na(3) 0 .3880 0 .428 .100 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Omongwaite |
| |
Freyer D, Reck G, Bremer M, Voigt W |
| |
Monatshefte fur Chemie 130 (1999) 1179-1193 |
|
Thermal behaviour and crystal structure of sodium-containing hemihydrates |
|
of calcium sulfate |
|
Note: supercell |
|
Locality: synthetic |
|
_database_code_amcsd 0014669 |
|
24.1781 13.805 12.7074 90 90.089 90 C2 |
|
atom x y z occ Uiso |
|
Ca .1399 .0987 .3338 .042 |
|
Ca .1275 .6020 .3348 .052 |
|
Ca .3615 .0879 .1673 .029 |
|
Ca .3706 .5935 .1652 .050 |
|
Ca .3867 .3413 .3341 .031 |
|
Ca .3813 .8405 .3352 .044 |
|
Ca .1115 .3490 .1656 .042 |
|
Ca .1198 .8499 .1628 .061 |
|
Ca .5 .0089 0 .519 .022 |
|
Na .5 .0089 0 .48 .022 |
|
Ca .5 -.0155 .5 .806 .037 |
|
Na .5 -.0155 .5 .18 .037 |
|
Ca .5 .4838 0 .856 .026 |
|
Na .5 .4838 0 .15 .026 |
|
Ca .5 .5092 .5 .335 .010 |
|
Na .5 .5092 .5 .66 .010 |
|
Ca .2469 .2448 .0014 .320 .021 |
|
Na .2469 .2448 .0014 .693 .021 |
|
Ca .2528 .2438 .4989 .710 .033 |
|
Na .2528 .2438 .4989 .288 .033 |
|
Na .5 .7150 0 .15 .700 |
|
Na .5 .7341 .5 .66 .280 |
|
Na .5 .2380 0 .48 .510 |
|
Na .5 .2164 .5 .18 .260 |
|
Na .2772 .4685 -.0345 .69 .281 |
|
Na .2285 .4702 .5200 .29 .310 |
|
S .5029 .5017 .2474 .027 |
|
S .4967 .0013 .2543 .026 |
|
S .2500 .2572 .2505 .025 |
|
S .2503 .7454 .2502 .027 |
|
S .1357 .0966 .0826 .026 |
|
S .1378 .5953 .0832 .024 |
|
S .3645 .0908 .4177 .026 |
|
S .3620 .5899 .4164 .022 |
|
S .3843 .3385 .0814 .031 |
|
S .3888 .8440 .0872 .024 |
|
S .1159 .3431 .4194 .013 |
|
S .1123 .8464 .4134 .022 |
|
O .5437 .5630 .3016 .052 |
|
O .5313 .0589 .3258 .098 |
|
O .4574 .0645 .1970 .027 |
|
O .4699 .5621 .1736 .041 |
|
O .2886 .3188 .3115 .024 |
|
O .2841 .8061 .3233 .059 |
|
O .2129 .3173 .1882 .073 |
|
O .2166 .8085 .1824 .151 |
|
O .0857 .0733 .0209 .115 |
|
O .0960 .5639 .0053 .044 |
|
O .4172 .0888 .4778 .070 |
|
O .4068 .5753 .4945 .042 |
|
O .3315 .3362 .0214 .044 |
|
O .3426 .8314 .0124 .055 |
|
O .1643 .3197 .4854 .074 |
|
O .1539 .8123 .4889 .061 |
|
O .1818 .1170 .0111 .058 |
|
O .1889 .6237 .0284 .043 |
|
O .3190 .1147 .4912 .069 |
|
O .3123 .6248 .4719 .066 |
|
O .4291 .3630 .0078 .052 |
|
O .4387 .8778 .0310 .053 |
|
O .0684 .3611 .4901 .049 |
|
O .0614 .8766 .4674 .056 |
|
O .1251 .1781 .1523 .027 |
|
O .1156 .6741 .1479 .027 |
|
O .3671 .1658 .3358 .140 |
|
O .3791 .6605 .3370 1.136 |
|
O .3807 .4118 .1642 .140 |
|
O .3743 .9167 .1675 .140 |
|
O .1268 .4264 .3536 .041 |
|
O .1339 .9259 .3489 .019 |
|
O .1497 .0095 .1462 .039 |
|
O .1505 .5116 .1542 .043 |
|
O .3551 -.0045 .3695 .085 |
|
O .3496 .4963 .3650 .111 |
|
O .3942 .2426 .1286 .068 |
|
O .4010 .7596 .1370 .097 |
|
O .1030 .2580 .3525 .070 |
|
O .0973 .7631 .3432 .052 |
|
O .5323 -.0427 .1709 .032 |
|
O .5310 .4266 .1854 .018 |
|
O .4658 .4571 .3264 .072 |
|
O .4676 -.0754 .3111 .020 |
|
O .2820 .1927 .1799 .085 |
|
O .2867 .6836 .1873 .089 |
|
O .2197 .1968 .3272 .042 |
|
O .2144 .6854 .3171 .053 |
|
Wat1 .5251 .7411 .1572 .093 |
|
Wat2 .5218 .2150 .2060 .69 .122 |
|
Wat3 .4767 .2694 .3470 .099 |
|
Wat4 .4780 .7950 .3440 .22 .220 |
|
Wat5 .2757 .0270 .1580 .52 .119 |
|
Wat6 .2628 .5190 .1261 .45 .150 |
|
Wat7 .2232 .9800 .3347 .93 .128 |
|
Wat8 .2268 .4784 .3442 .96 .121 |
|
|
| 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.
