|
Nuffieldite |
 |
Moelo Y, Meerschaut A, Makovicky E |
 |
The Canadian Mineralogist 35 (1997) 1497-1508 |
|
Refinement of the crystal structure of nuffieldite, Pb2Cu1.4(Pb.4Bi.4Sb.2)Bi2S7: |
|
Structural relationships and genesis of complex lead sulfosalt structures |
|
_database_code_amcsd 0005532 |
|
14.4949 21.4195 4.0420 90 90 90 Pbnm |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
PbM1 .1558 .1955 .25 .030 .034 .0119 -.009 0 0 |
|
BiM2 .3905 .33299 .25 .0174 .0171 .0099 .0022 0 0 |
|
PbM3 .6326 .0239 .25 .032 .044 .0250 -.013 0 0 |
|
BiM4 .6000 .4709 .25 .39 .022 .026 .0136 .001 0 0 |
|
PbM4 .6000 .4709 .25 .37 .022 .026 .0136 .001 0 0 |
|
SbM4 .6000 .4709 .25 .24 .022 .026 .0136 .001 0 0 |
|
BiM5 .9540 .34229 .25 .0187 .0226 .0103 .0006 0 0 |
|
Cu1 .6718 .1722 .25 2.0 |
|
Cu2 .281 .0696 .25 .37 1.9 |
|
S1 .5186 .2437 .25 1.0 |
|
S2 .0067 .1109 .25 1.2 |
|
S3 .4429 .0634 .25 1.1 |
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S4 .8006 .2311 .25 .9 |
|
S5 .1290 .3708 .25 1.0 |
|
S6 .7269 .3879 .25 1.4 |
|
S7 .3108 .4709 .25 1.7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rouxelite |
| |
Orlandi P, Meerschaut A, Moelo Y, Palvadeau P, Leone P |
|
The Canadian Mineralogist 43 (2005) 919-933 |
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Lead-antimony sulfosalts from Tuscany (Italy). VIII. Rouxelite, Cu2HgPb22Sb28S64(O,S)2, |
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A new sulfosalt from Buca Della Vena mine, Apuan Alps: definition and crystal structure |
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Locality: Buca Della Vena mine, Apuan Alps |
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_database_code_amcsd 0006020 |
|
43.113 4.0591 37.874 90 117.35 90 C2/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Hg 0 0 0 .032 .036 .031 .029 0 .013 0 |
|
Cu .0792 0 .1719 .030 |
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Pb1 .4860 0 .0926 .029 .030 .020 .034 0 .012 0 |
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Pb2 .3853 0 .0914 .028 .026 .022 .036 0 .014 0 |
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Pb3 .2942 0 .0992 .034 .040 .029 .034 0 .018 0 |
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Pb4 .2607 0 .1923 .033 .032 .025 .048 0 .023 0 |
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Pb5 .1566 0 .1858 .035 .028 .037 .040 0 .014 0 |
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Pb6 .2466 0 .3051 .035 .036 .029 .038 0 .015 0 |
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Pb7 .3149 0 .4278 .029 .025 .028 .036 0 .015 0 |
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Pb8 .3968 0 .5500 .033 .025 .036 .038 0 .015 0 |
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Pb9 .5208 0 .3187 .034 .042 .030 .037 0 .023 0 |
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Sb1 .0977 0 .9955 .028 .021 .033 .027 0 .009 0 |
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Sb2 .1971 0 .0028 .033 .035 .028 .032 0 .011 0 |
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Sb3 .1779 .5 .0957 .026 .029 .027 .022 0 .010 0 |
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Sb4 .0799 .5 .0851 .030 .030 .030 .031 0 .014 0 |
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Sb5 .1473 .5 .2825 .032 .024 .053 .020 0 .010 0 |
|
Sb6 .2213 .5 .3940 .021 .011 .022 .032 0 .011 0 |
|
Sb7 .3021 .5 .5162 .044 .046 .030 .081 0 .049 0 |
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Sb8 .3816 .5 .6377 .034 .034 .040 .036 0 .023 0 |
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Sb9 .4584 .083 .4991 .5 .037 .029 .040 .040 -.003 .015 -.010 |
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Sb10 .3309 .5 .3008 .059 .024 .044 .084 0 .004 0 |
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Sb11 .3526 .5 .2019 .052 .034 .034 .064 0 .001 0 |
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Sb12 .4466 .5 .2121 .041 .029 .058 .034 0 .013 0 |
|
Pb13 .3925 .5 .3991 .78 .050 .042 .059 .060 0 .032 0 |
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Sb13 .3925 .5 .3991 .22 .050 .042 .059 .060 0 .032 0 |
|
Pb14 .4827 0 .4031 .50 .047 |
|
Sb14 .4778 .112 .4002 .25 .047 |
|
Pb15 .4145 .5 .3003 .574 .045 |
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Sb15 .4270 .467 .3020 .213 .045 |
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Pb16 .5394 0 .2216 .452 .023 |
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Sb16 .5258 0 .2058 .548 .023 |
|
S1 .1459 .5 .9943 .059 |
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S2 .0557 .5 .9917 .042 |
|
S3 .0247 0 .0706 .022 |
|
S4 .1223 0 .0930 .030 |
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S5 .2145 0 .0962 .029 |
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S6 .1994 .5 .167 .033 |
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S7 .2687 .5 .2582 .018 |
|
S8 .1881 .5 .2543 .013 |
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S9 .0981 .5 .1573 .030 |
|
S10 .1101 0 .2432 .036 |
|
S11 .1900 0 .3435 .045 |
|
S12 .2701 .5 .3738 .016 |
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S13 .2643 0 .4573 .037 |
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S14 .3469 .5 .4939 .032 |
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S15 .3386 0 .5728 .038 |
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S16 .4114 0 .6853 .035 |
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S17 .4255 .5 .6138 .023 |
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S18 .4487 .5 .5414 .046 |
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S19 .3959 0 .4512 .041 |
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S20 .4616 .5 .4444 .020 |
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S21 .3241 0 .3452 .031 |
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S22 .4141 0 .3554 .034 |
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S23 .4820 .5 .3549 .038 |
|
S24 .3384 0 .2471 .038 |
|
S25 .4375 0 .2666 .054 |
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S26 .5113 .5 .2607 .028 |
|
S27 .2915 .5 .1551 .024 |
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S28 .3623 0 .1592 .027 |
|
S29 .4577 0 .1738 .035 |
|
S30 .5240 .5 .1629 .031 |
|
S31 .3292 .5 .0719 .022 |
|
S32 .4298 .5 .0776 .021 |
|
S33 .234 .5 .018 .33 .034 |
|
O33 .205 .5 .006 .67 .034 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Scainiite |
| |
Moelo Y, Meerschaut A, Orlandi P, Palvadeau P |
| |
European Journal of Mineralogy 12 (2000) 835-846 |
|
Lead-antimony sulfosalts from Tuscany (Italy): |
|
II - Crystal structure of scainiite, Pb14Sb30S54O5, |
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an expanded monoclinic derivative of Ba12Bi24S48 |
|
hexagonal sub-type (zinkenite group) |
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Locality: Tuscany, Italy |
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_database_code_amcsd 0006839 |
|
51.996 8.148 24.311 90 104.09 90 C2/m |
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atom x y z occ Uiso |
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Pb1 .0865 0 .5547 1/3 .047 |
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Sb1 .0865 0 .5547 2/3 .047 |
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Pb2 .0889 1/2 .5547 2/3 .037 |
|
Sb2 .0889 1/2 .5547 1/3 .037 |
|
Pb3 .1450 0 .4616 2/3 .031 |
|
Sb3 .1450 0 .4616 1/3 .031 |
|
Pb4 .1469 1/2 .4659 1/3 .030 |
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Sb4 .1469 1/2 .4659 2/3 .030 |
|
Pb5 .1044 0 .7367 .030 |
|
Sb5 .1032 1/2 .7553 .028 |
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Sb6 .5281 0 .8069 .018 |
|
Pb6 .5363 1/2 .8044 .027 |
|
Pb7 .3592 0 .8647 .033 |
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Pb8 .3586 1/2 .8694 .028 |
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Pb9 .3201 0 .6790 .029 |
|
Pb10 .3177 1/2 .6780 .028 |
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Pb11 .2717 0 .8101 .030 |
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Pb12 .2701 1/2 .8049 .034 |
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Pb13 .4141 0 .0298 .023 |
|
Pb14 .4120 1/2 .0279 .030 |
|
Pb15 .1874 0 .7808 .031 |
|
Pb16 .1878 1/2 .7805 .027 |
|
Sb7 .1478 .2335 .8861 .041 |
|
Sb8 .2331 .2626 .9228 .043 |
|
Sb9 .3152 .2401 .9656 .041 |
|
Sb10 .2437 .2428 .6479 .045 |
|
Sb11 .2851 .2583 .5217 .053 |
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Sb12 .3283 .2428 .3801 .030 |
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Sb13 .3916 .2556 .7405 .029 |
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Sb14 .4361 .2427 .8998 .039 |
|
Sb15 .4863 .2617 .0644 .038 |
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Sb16 .4598 .2517 .7580 .025 |
|
Sb17 .4349 0 .6379 .020 |
|
Sb18 .4385 1/2 .6402 .023 |
|
Sb19 .4759 .2375 .5412 .050 |
|
Sb20 .4554 .2799 .3482 .029 |
|
O1 .4487 0 .7224 .045 |
|
O2 .4557 1/2 .7311 .003 |
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O3 .4500 1/2 .3133 .005 |
|
O4 .4422 .2560 .6719 .047 |
|
S1 .1483 0 .6519 .025 |
|
S2 .1492 1/2 .6594 .036 |
|
S3 .2664 0 .5838 .028 |
|
S4 .2701 1/2 .5830 .034 |
|
S5 .1899 0 .9001 .027 |
|
S6 .1930 1/2 .9032 .032 |
|
S7 .4809 0 .6180 .013 |
|
S8 .4828 1/2 .6206 .036 |
|
S9 .1930 0 .5360 .019 |
|
S10 .1928 1/2 .5378 .037 |
|
S11 .2268 0 .6973 .020 |
|
S12 .2248 1/2 .6990 .029 |
|
S13 .1124 0 .8630 .017 |
|
S14 .1113 1/2 .8614 .039 |
|
S15 .5340 0 .5438 .025 |
|
S16 .5357 1/2 .5499 .026 |
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S17 .2720 0 .9380 .038 |
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S18 .2685 1/2 .9387 .027 |
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S19 .3788 0 .6708 .040 |
|
S20 .3794 1/2 .6734 .025 |
|
S21 .3476 0 .9863 .022 |
|
S22 .3512 1/2 .9863 .026 |
|
S23 .4139 0 .8305 .036 |
|
S24 .4143 1/2 .8309 .031 |
|
S25 .5080 0 .1397 .030 |
|
S26 .5060 1/2 .1361 .022 |
|
S27 .4585 0 .9827 .035 |
|
S28 .4609 1/2 .9865 .034 |
|
S29 .3275 .2495 .5915 .024 |
|
S30 .3143 .2505 .8657 .025 |
|
S31 .3506 .2524 .7686 .020 |
|
S32 .4472 .2479 .1020 .020 |
|
S33 .2315 .2479 .8227 .025 |
|
S34 .2848 .2477 .7201 .020 |
|
S35 .3971 .2522 .9397 .024 |
|
S36 .1337 .2512 .5328 .029 |
|
S37 .0887 .2452 .6347 .028 |
|
S38 .0713 .2431 .4687 .023 |
|
S39 .3515 .2527 .2142 .024 |
|
S40 .4308 .2158 .2427 .023 |
|
S41 .4957 .2319 .2575 .021 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pillaite |
|
Meerschaut A, Palvadeau P, Moello Y, Orlandi P |
| |
European Journal of Mineralogy 13 (2001) 779-790 |
|
Lead-antimony sulfosalts from Tuscany (Italy). IV. Crystal structure of pillaite, |
|
Pb9Sb10S23ClO0.5, an expanded monoclinic derivative of hexagonal Bi(Bi2S3)9I3, |
|
from the zinkenite group |
|
Locality: Buca della Vena mine, Tuscany, Italy |
|
Note: changed Pb2(z) to 0.2572 to match reported bond distances |
|
_database_code_amcsd 0006897 |
|
49.49 4.1259 21.828 90 99.62 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .0753 .5 .2533 .028 .023 .025 .035 0 -.002 0 |
|
Pb2 -.0073 .5 .2572 .032 .021 .024 .047 0 -.001 0 |
|
Pb3 -.0897 .5 .3052 .025 .023 .028 .024 0 .004 0 |
|
Pb4 .3257 0 .3454 .032 .028 .034 .035 0 .011 0 |
|
Pb5 .3406 0 .1496 .025 .023 .030 .021 0 .003 0 |
|
Pb6 .1466 .5 .0433 .030 .033 .030 .022 0 -.007 0 |
|
Pb7 -.0749 .5 .1004 .030 .027 .034 .029 0 .000 0 |
|
Pb8 .2897 0 .4972 .75 .037 .052 .033 .028 0 .008 0 |
|
Sb8 .2897 0 .4972 .25 .037 .052 .033 .028 0 .008 0 |
|
Pb9 .2436 .5 .3440 .75 .042 .062 .033 .034 0 .020 0 |
|
Sb9 .2436 .5 .3440 .25 .042 .062 .033 .034 0 .020 0 |
|
Pb10 .1579 .5 .2470 1/3 .033 .027 .024 .053 0 .027 0 |
|
Sb10 .1579 .5 .2470 2/3 .033 .027 .024 .053 0 .027 0 |
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Pb11 .1327 0 .3915 1/3 .038 .035 .036 .041 0 .003 0 |
|
Sb11 .1327 0 .3915 2/3 .038 .035 .036 .041 0 .003 0 |
|
Sb .0493 0 .4032 .037 .050 .033 .023 0 -.007 0 |
|
Sb1 -.0307 0 .4246 .040 .062 .032 .022 0 -.008 0 |
|
Sb2 .8890 0 .4602 .039 .029 .064 .021 0 -.007 0 |
|
Sb3 .2741 .5 .1902 .029 .017 .027 .045 0 .010 0 |
|
Sb4 .2853 .5 .0135 .026 .018 .033 .027 0 .004 0 |
|
Sb5 .2083 0 .1711 .035 .014 .068 .023 0 -.001 0 |
|
Sb6 -.0031 .0571 .0874 .5 .036 .037 .044 .031 -.008 .016 -.012 |
|
Sb7 -.0708 .0675 -.0655 .5 .044 .028 .072 .037 .014 .015 .006 |
|
S1 .1658 .5 .3748 .029 |
|
S2 .0852 .5 .3901 .032 |
|
S3 .0081 .5 .4114 .046 |
|
S4 -.0689 .5 .4365 .036 |
|
S5 .3559 0 .4729 .025 |
|
S6 .2971 .5 .4076 .026 |
|
S7 .2670 0 .2729 .039 |
|
S8 .2816 0 .1085 .025 |
|
S9 .2894 0 -.0626 .030 |
|
S10 .1960 0 .2782 .042 |
|
S11 .2366 0 .4339 .027 |
|
S12 .1165 0 .2730 .024 |
|
S13 .0349 0 .2891 .021 |
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S14 -.0460 0 .3134 .023 |
|
S15 .8750 0 .3489 .022 |
|
S16 .3225 .5 .2309 .024 |
|
S17 .3346 .5 .0506 .027 |
|
S18 .1589 0 .1348 .024 |
|
S19 -.0997 .5 .8745 .025 |
|
S20 -.0385 .5 .0175 .028 |
|
S21 .0236 .5 .1520 .027 |
|
S22 -.0354 0 .1606 .025 |
|
S23 .8993 0 .0125 .019 |
|
Cl .3915 .5 .1860 .030 |
|
O .2092 .5 .2080 .5 .037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Moeloite |
| |
Orlandi P, Meerschaut A, Palvadeau P, Merlino S |
| |
European Journal of Mineralogy 14 (2002) 599-606 |
|
Lead-antimony sulfosalts from Tuscany (Italy). V. Definition and crystal |
|
structure of moeloite, Pb6Sb6S14(S3), a new mineral from the Ceragiola |
|
marble quarry |
|
Locality: Tuscany, Italy |
|
_database_code_amcsd 0006941 |
|
15.328 4.0400 23.054 90 90 90 P2_122_1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .0807 0 .1261 .029 .051 .008 .028 -.001 -.003 .005 |
|
Pb2 .1820 -.0012 .2950 .022 .032 .011 .024 .002 .001 .000 |
|
Pb3 .3028 -.0010 .4617 .021 .024 .010 .029 .004 -.004 .001 |
|
Sb1 .1751 .5100 .6037 .063 .018 .131 .039 -.017 .008 -.020 |
|
Sb2 .0645 .5110 .4304 .070 .014 .168 .028 .019 .001 -.042 |
|
Sb3 -.0605 .5400 .2563 .054 .025 .076 .061 .053 .015 .009 |
|
S1 .0907 .4960 .2220 .015 |
|
S2 .2306 -.0280 .6682 .031 |
|
S3 .2065 .5230 .3849 .015 |
|
S4 .3122 .5060 .5528 .015 |
|
S5 -.0456 .4890 .0699 .017 |
|
S6 .1216 .0060 .5066 .030 |
|
S7 .0173 .0090 .3510 .025 |
|
S8 -.1015 -.0340 .1885 .032 |
|
S9 0 .2380 0 .023 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pellouxite |
| |
Palvadeau P, Meerschaut A, Orlandi P, Moelo Y |
| |
European Journal of Mineralogy 16 (2004) 845-855 |
|
Lead-antimony sulfosalts from Tuscany (Italy). VII. Crystal structure of |
|
pellouxite, ~ (Cu,Ag)2Pb21Sb23S55ClO, an expanded monoclinic derivative |
|
of Ba12Bi24S48 hexagonal sub-type (zinkenite group) |
|
Locality: Tuscany, Italy |
|
_database_code_amcsd 0007082 |
|
55.824 4.0892 24.128 90 113.14 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu1 .1382 0 .1842 .68 .043 .055 .055 .026 0 .024 0 |
|
Ag1 .1473 0 .1853 .26 .043 .055 .055 .026 0 .024 0 |
|
Pb1 .1054 0 .2782 .028 .032 .026 .031 0 .017 0 |
|
Pb2 .1074 0 .6028 .023 .027 .026 .016 0 .008 0 |
|
Pb3 -.0640 0 .1252 .030 .025 .044 .024 0 .011 0 |
|
Pb4 .2736 .5 .2089 .023 .030 .019 .026 0 .018 0 |
|
Pb5 .0179 0 .2220 .029 .024 .032 .025 0 .002 0 |
|
Pb6 .1860 .5 .1508 .037 .033 .044 .034 0 .013 0 |
|
Pb7 .0703 0 .4149 .031 .050 .027 .018 0 .014 0 |
|
Pb8 .2476 .5 .3508 .035 .040 .041 .029 0 .017 0 |
|
Pb9 .1449 0 -.0372 .035 .020 .032 .048 0 .007 0 |
|
Pb10 .1495 0 .7864 .5 .024 .015 .025 .021 0 -.004 0 |
|
Sb10 .1427 0 .7911 .5 .024 .015 .025 .021 0 -.004 0 |
|
Pb11 .1027 .5390 .0524 .22 .031 .030 .051 .012 -.015 .008 -.011 |
|
Sb11 .0994 .5680 .0389 .28 .031 .030 .051 .012 -.015 .008 -.011 |
|
Pb12 .2853 0 .5191 .5 .042 .052 .057 .032 0 .032 0 |
|
Sb12 .2850 0 .5052 .5 .042 .052 .057 .032 0 .032 0 |
|
Sb1 .1805 .5 .6182 .025 .020 .034 .022 0 .011 0 |
|
Sb2 .1426 .5 .4496 .039 .021 .063 .024 0 -.001 0 |
|
Sb3 .2214 0 .0544 .029 .025 .036 .015 0 -.002 0 |
|
Sb4 .0774 .5 .7161 .038 .025 .058 .033 0 .015 0 |
|
Sb5 .0367 .5 .5258 .038 .030 .044 .050 0 .026 0 |
|
Sb6 -.0066 .5 .3436 .031 .026 .045 .028 0 .019 0 |
|
Sb7 .2992 .0540 .0877 .5 .016 .023 .010 .012 -.007 .005 -.002 |
|
Sb8 .0566 .5770 .1208 .5 .022 .020 .031 .016 -.007 .008 -.006 |
|
Sb9 -.0201 .5838 .0490 .5 .026 .023 .039 .018 -.007 .010 -.009 |
|
Sb13 .1789 .5531 .3239 .5 .042 .030 .031 .040 .008 -.013 -.005 |
|
S1 .1038 .5 -.0582 .024 |
|
S2 .1180 .5 .6966 .019 |
|
S3 .0589 .5 .2224 .019 |
|
S4 .2382 0 .4323 .021 |
|
S5 .2256 0 .1585 .024 |
|
S6 .2724 0 .3087 .017 |
|
S7 .2049 0 .5524 .026 |
|
S8 .0335 .5 .3265 .018 |
|
S9 .1005 .5 .3677 .018 |
|
S10 .0776 .5 .5113 .018 |
|
S11 .3063 0 .1939 .017 |
|
S12 .0977 0 .7924 .023 |
|
S13 .0890 0 .1453 .028 |
|
S14 -.0228 .5 .1476 .022 |
|
S15 -.0594 0 .0135 .023 |
|
S16 .1413 0 .0881 .047 |
|
S17 .1831 .5 .0330 .029 |
|
S18 .0582 0 .6156 .030 |
|
S19 .2558 .5 .0762 .027 |
|
S20 .1296 0 .5017 .025 |
|
S21 -.0257 0 .2688 .029 |
|
S22 .1710 0 .6763 .024 |
|
S23 .1379 .5 .2388 .023 |
|
S24 .0153 0 .0876 .030 |
|
S25 .0186 0 .4418 .038 |
|
S26 .1609 0 .3794 .040 |
|
S27 .1504 .5 .8733 .040 |
|
S28 .1941 0 .2637 .5 .031 |
|
Cl .1994 0 .2654 .5 .031 |
|
O1 .3154 .5 .0925 .5 .022 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Marrucciite |
| |
Orlandi P, Moelo Y, Campostrini I, Meerschaut A |
| |
European Journal of Mineralogy 19 (2007) 267-279 |
|
Lead-antimony sulfosalts from Tuscany (Italy). IX. Marrucciite, |
|
Hg3Pb16Sb18S46,a new sulfosalt from Buca della Vena mine, Apuan Alps: |
|
definition and crystal structure |
|
Locality: Buca della Vena mine, Apuan Alps, Tuscany, Italy |
|
_database_code_amcsd 0007219 |
|
48.32 4.1170 24.056 90 118.84 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Hg1 0 0 .5 .0242 .0272 .0279 .0170 0 .0103 0 |
|
Hg2 -.12993 .5 .56857 .0316 .0452 .0353 .0259 0 .0265 0 |
|
Pb1 -.02600 .5 .61767 .0233 .0301 .0222 .0249 0 .0190 0 |
|
Pb2 .06881 .5 .65812 .0233 .0324 .0142 .0243 0 .0144 0 |
|
Pb3 -.18617 0 .37752 .0250 .0223 .0232 .0287 0 .0118 0 |
|
Pb4 .21497 .5 .26235 .0247 .0261 .0192 .0228 0 .0071 0 |
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Pb5 .11942 .5 .85218 .0201 .024 .0168 .0216 0 .0126 0 |
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Pb6 .16059 .5 .05133 .0239 .0372 .0159 .0247 0 .0198 0 |
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Pb7 .11078 .5 .16352 .0225 .023 .0208 .0294 0 .0171 0 |
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Pb8 -.0545 .5 .7468 .63 .021 .020 .0226 .028 0 .016 0 |
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Sb8 -.0458 .5 .7568 .37 .021 .020 .0226 .028 0 .016 0 |
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Pb9 .0342 0 .8194 .41 .028 .019 .0335 .047 0 .028 0 |
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Sb9 .0377 0 .8090 .59 .028 .019 .0335 .047 0 .028 0 |
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Sb1 -.0960 .0818 .46646 .5 .020 .0176 .024 .0175 -.0009 .0086 -.0015 |
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Sb2 -.23449 .5 .44876 .0295 .048 .0184 .042 0 .038 0 |
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Sb3 .17107 0 .35666 .0241 .040 .0167 .0168 0 .0150 0 |
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Sb4 .33929 .5 .24036 .0225 .0250 .0265 .0218 0 .0160 0 |
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Sb5 .20481 0 -.0425 .0322 .0187 .0186 .059 0 .0184 0 |
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Sb6 .24964 0 .15138 .0230 .0199 .0306 .0223 0 .0133 0 |
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Sb7 .07073 .044 -.0138 .5 .029 .0141 .039 .0269 .012 .0048 -.001 |
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Sb10 -.02174 .038 .9141 .5 .036 .032 .033 .026 .003 .0009 .011 |
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S1 .0190 0 .6107 .015 |
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S2 -.0555 .5 .4805 .014 |
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S3 -.0771 0 .5801 .022 |
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S4 -.1931 0 .4880 .024 |
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S5 .2167 .555 .3926 .5 .022 |
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S6 -.1278 .551 .6701 .5 .025 |
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S7 -.1386 .5 .4629 .019 |
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S8 -.2349 .5 .3455 .020 |
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S9 .1639 0 .2487 .016 |
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S10 .3560 .049 .3201 .5 .027 |
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S11 .1832 .554 .8635 .5 .033 |
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S12 .2255 .564 .0483 .5 .022 |
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S13 .2707 .5 .2305 .023 |
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S14 .3913 .5 .2426 .018 |
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S15 .1532 0 -.0448 .020 |
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S16 .1996 0 .1554 .016 |
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S17 .0479 .5 .7570 .023 |
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S18 .0010 .5 .8633 .023 |
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S19 -.0472 .542 -.0456 .5 .020 |
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S20 .0910 .534 -.0556 .5 .021 |
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S21 -.0203 0 .7225 .023 |
|
S22 -.0711 0 .8130 .016 |
|
S23 .1198 0 .0861 .017 |
|
|
| Download AMC data (View Text File)
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O5 S2 Sm2 Ti2 |
| |
Boyer C, Deudon C, Meerschaut A |
| |
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 2 (1999) 93-99 |
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Synthesis and structure determination of the new Sm2 Ti2 O5 S2 compound |
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_cod_database_code 1009075 |
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_database_code_amcsd 0016936 |
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3.819 3.819 22.96399 90 90 90 I4/mmm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sm1 0 0 .16616 .0018 .0018 .00006 0 0 0 |
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Ti1 .5 .5 .07811 |
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S1 .5 .5 .20368 |
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O1 .5 .5 0 |
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O2 .5 0 .0975 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Gd0.957 S |
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Rouxel J, Moelo Y, Lafond A, DiSalvo F, Meerschaut A, Roesky R |
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Inorganic Chemistry 33 (1994) 3358-3363 |
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Role of vacancies in misfit layered compounds: the case of the |
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gadolinium chromium sulfide compound |
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_cod_database_code 1005015 |
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_database_code_amcsd 0012710 |
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5.454 5.8098 21.461 90 90 90 Cmca |
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atom x y z occ |
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Gd1 0 .1631 .17048 .957 |
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S1 .5 .161 .1998 |
|
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| Download AMC data (View Text File)
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|
| |
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Nb Se3 |
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Hodeau J, Marezio M, Roucau C, Ayroles R, Meerschaut A, Rouxel J, Monceau P |
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Journal of Physics C: Solid State Physics 11 (1978) 4117-4134 |
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Charge density waves in Nb Se3 at 145 K: Crystal structures x-ray and |
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electron diffraction studies |
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_cod_database_code 1009037 |
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_database_code_amcsd 0016898 |
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10.009 3.4805 15.629 90 109.47 90 P2_1/m |
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atom x y z |
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Nb1 .6532 .25 .1185 |
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Nb2 .3162 .75 .2059 |
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Nb3 .2942 .25 .4613 |
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Se1 .4421 .75 .0665 |
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Se2 .8344 .75 .0877 |
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Se3 .8035 .75 .2390 |
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Se4 .1644 .25 .0869 |
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Se5 .1788 .25 .2759 |
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Se6 .5273 .25 .2488 |
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Se7 .0826 .75 .4246 |
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Se8 .4441 .75 .4054 |
|
Se9 .2443 .75 .5755 |
|
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| Download AMC data (View Text File)
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|
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Nb Se3 |
| |
Hodeau J, Marezio M, Roucau C, Ayroles R, Meerschaut A, Rouxel J, Monceau P |
| |
Journal of Physics C: Solid State Physics 11 (1978) 4117-4134 |
|
Charge density waves in Nb Se3 at 145 K: Crystal structures X-Ray and |
|
electron diffraction studies |
|
_cod_database_code 1009061 |
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_database_code_amcsd 0016922 |
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9.984 3.4831 15.591 90 109.47 90 P2_1/m |
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atom x y z |
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Nb1 .652 .25 .1177 |
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Nb2 .687 .25 .7946 |
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Nb3 .296 .25 .4611 |
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Se1 .556 .25 .9336 |
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Se2 .17 .25 .9124 |
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Se3 .197 .25 .7617 |
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Se4 .162 .25 .0861 |
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Se5 .178 .25 .277 |
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Se6 .53 .25 .2507 |
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Se7 .915 .25 .5748 |
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Se8 .557 .25 .5939 |
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Se9 .755 .25 .4234 |
|
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| Download AMC data (View Text File)
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|
| |
|
Crookesite |
|
Eriksson L, Werner P E, Berger R, Meerschaut A |
| |
Journal of Solid State Chemistry 90 (1991) 61-68 |
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Structure refinement of TlCu7Se4 from X-ray powder profile data |
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Locality: synthetic |
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Sample: GH |
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Note: Cell parameters are an average of Table 1 values |
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_database_code_amcsd 0013691 |
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10.4500 10.4500 3.9708 90 90 90 I4/m |
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atom x y z occ |
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Tl 0 0 0 |
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Cu1 .0224 .3667 0 |
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Cu2 .3213 .2187 0 .75 |
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Se .2453 .4320 0 |
|
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| Download AMC data (View Text File)
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|
| |
|
Crookesite |
|
Eriksson L, Werner P E, Berger R, Meerschaut A |
| |
Journal of Solid State Chemistry 90 (1991) 61-68 |
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Structure refinement of TlCu7Se4 from X-ray powder profile data |
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Locality: synthetic |
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Sample: STADI/P |
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Note: Cell parameters are an average of Table 1 values |
|
_database_code_amcsd 0013692 |
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10.4500 10.4500 3.9708 90 90 90 I4/m |
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atom x y z occ |
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Tl 0 0 0 |
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Cu1 .0197 .3703 0 |
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Cu2 .325 .2210 0 .75 |
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Se .2441 .4336 0 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Crookesite |
|
Eriksson L, Werner P E, Berger R, Meerschaut A |
| |
Journal of Solid State Chemistry 90 (1991) 61-68 |
|
Structure refinement of TlCu7Se4 from X-ray powder profile data |
|
Locality: Skrikerum mine, Sweden |
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Sample: Single crystal |
|
_database_code_amcsd 0013693 |
|
10.4445 10.4445 3.9378 90 90 90 I4/m |
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atom x y z occ Biso |
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Tl 0 0 0 3.9 |
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Cu1 .0208 .3680 0 3.4 |
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Cu2 .324 .220 0 .63 3.6 |
|
Se .2436 .4309 0 3.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nb O4 Se3 Sm3 |
| |
Meerschaut A, Boyer C, Lafond A, Cario L, Rouxel J |
| |
Journal of Solid State Chemistry 136 (1998) 122-126 |
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Synthesis and structure determination of Sm3 Nb Se3 O4 |
|
_cod_database_code 1009067 |
|
_database_code_amcsd 0016928 |
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6.8943 7.7529 14.7644 90 90 90 Pnma |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sm1 .78130 .25 .58276 .0050 .0059 .0059 0 .00038 0 |
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Sm2 .21486 -.00680 .65383 .0055 .0065 .0084 -.00004 .00039 -.00025 |
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Nb1 .82588 .75 .56850 .0059 .0068 .0047 0 .0004 0 |
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Se1 .49523 .25 .72884 .0055 .0096 .0070 0 -.0008 0 |
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Se2 .55039 .75 .70307 .0057 .0086 .0074 0 -.0004 0 |
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Se3 .5 0 .5 .0190 .0371 .0107 -.0208 .0069 -.0101 |
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O1 .8575 .75 .4394 .009 .004 .005 0 -.002 0 |
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O2 .8854 -.0287 .6132 .006 .014 .017 .001 -.004 .000 |
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O3 .1323 .75 .5694 .004 .010 .011 0 -.001 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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