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Laurelite |
 |
Merlino S, Pasero M, Perchiazzi N, Kampf A R |
 |
American Mineralogist 81 (1996) 1277-1281 |
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Laurelite: Its crystal structure and relationship to alpha-PbF2 |
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_database_code_amcsd 0001838 |
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10.267 10.267 3.9844 90 90 120 P-6 |
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atom x y z occ Uiso |
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Pb1 .5845 .6934 .5 .955 .0164 |
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Pb1' .572 .710 0 .045 .051 |
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Pb2 .8855 .5984 0 .955 .0162 |
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Pb2' .853 .568 .5 .045 .002 |
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Pb3 0 0 .5 .955 .0291 |
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Pb3' 0 0 0 .045 .04 |
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Cl1 1/3 2/3 0 .022 |
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Cl2 2/3 1/3 .5 .022 |
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F1 .048 .620 .5 .018 |
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F2 .609 .570 0 .024 |
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F3 .079 .868 0 .039 |
|
F4 .834 .729 .5 .021 |
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|
| |
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Laurelite |
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Merlino S, Pasero M, Perchiazzi N, Kampf A R |
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American Mineralogist 81 (1996) 1277-1281 |
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Laurelite: Its crystal structure and relationship to alpha-PbF2 |
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Note: Re-examination of the crystal by H Yang and A Kampf showed that |
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it was twinned, and the partially occupied sites were relicts. |
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_database_code_amcsd 0018359 |
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10.267 10.267 3.9844 90 90 120 P-6 |
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atom x y z Uiso |
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Pb1 .5845 .6934 .5 .0164 |
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Pb2 .8855 .5984 0 .0162 |
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Pb3 0 0 .5 .0291 |
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Cl1 1/3 2/3 0 .022 |
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Cl2 2/3 1/3 .5 .022 |
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F1 .048 .620 .5 .018 |
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F2 .609 .570 0 .024 |
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F3 .079 .868 0 .039 |
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F4 .834 .729 .5 .021 |
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Gearksutite |
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Marchetti F, Perchiazzi N |
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American Mineralogist 85 (2000) 231-235 |
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The crystal structure of gearksutite, CaAlF4(OH).H2O |
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_database_code_amcsd 0002346 |
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4.940 6.810 6.978 101.12 94.86 110.07 P-1 |
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atom x y z Uiso |
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Ca .3562 .3876 .2225 .010 |
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Al -.0055 .8281 .3384 .008 |
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F1 .2315 .6851 .2942 .014 |
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F2 .1998 .0205 .2080 .013 |
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F3 .7342 .6746 .1146 .013 |
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F4 .2343 .3701 .5394 .012 |
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OW .7835 .2524 .1499 .015 |
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O1 .2202 .9948 .5884 .009 |
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Datolite |
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Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
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American Mineralogist 89 (2004) 767-776 |
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The atomic structure of bakerite and its relationship to datolite |
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Sample: #45837, single crystal data |
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_database_code_amcsd 0003540 |
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4.850 7.627 9.659 90 90.255 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .9916 .1066 .3357 .012 .011 .012 .013 .000 .001 .000 |
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Si .4692 .2657 .0846 .011 .011 .011 .011 .000 .001 -.001 |
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B .5692 .4107 .3417 .010 .008 .011 .012 .001 -.001 -.002 |
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O1 .2430 .4011 .0374 .013 .013 .013 .014 .002 -.001 -.001 |
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O2 .6707 .3006 .4581 .011 .008 .014 .013 .001 .000 .001 |
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O3 .6755 .3335 .2107 .012 .010 .014 .012 .000 -.001 -.001 |
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O4 .3148 .0877 .1462 .011 .010 .010 .015 -.001 .003 .001 |
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O5 .2587 .4130 .3356 .012 .010 .015 .012 .002 .001 -.002 |
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H .234 .455 .401 .020 |
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Bakerite |
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Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
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American Mineralogist 89 (2004) 767-776 |
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The atomic structure of bakerite and its relationship to datolite |
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Sample: Refinement of the conventional X-ray data for sample #92735 |
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_database_code_amcsd 0003541 |
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4.8014 7.5780 9.5419 90 90.434 90 P2_1/c |
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atom x y z occ Uiso |
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Ca .9914 .10838 .33369 .026 |
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SiT1 .4738 .26347 .08664 .75 .025 |
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BT1 .4738 .26347 .08664 .25 .025 |
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BT2 .5629 .41243 .33705 .028 |
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O1 .2604 .4081 .0389 .75 .020 |
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OH1 .2604 .4081 .0389 .25 .020 |
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O2 .6604 .3046 .4559 .027 |
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O3 .6850 .3265 .2104 .022 |
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O4 .3226 .0935 .1454 .021 |
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OH5 .2582 .4115 .3368 .026 |
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|
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Bakerite |
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Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
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American Mineralogist 89 (2004) 767-776 |
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The atomic structure of bakerite and its relationship to datolite |
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Sample: Refinement of the synchrotron data for sample #92735 |
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_database_code_amcsd 0003542 |
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4.8005 7.5788 9.5432 90 90.437 90 P2_1/c |
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atom x y z occ Uiso |
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Ca .9918 .10663 .33305 .013 |
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SiT1 .4793 .2630 .0881 .75 .013 |
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BT1 .4793 .2630 .0881 .25 .013 |
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BT2 .5593 .4086 .3395 .021 |
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O1 .2592 .4013 .0346 .75 .011 |
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OH1 .2592 .4013 .0346 .25 .011 |
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O2 .6733 .3050 .4598 .011 |
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O3 .6854 .3267 .2108 .010 |
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O4 .3135 .0901 .1454 .019 |
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OH5 .2540 .4066 .3402 .011 |
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|
| |
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Bakerite |
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Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
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American Mineralogist 89 (2004) 767-776 |
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The atomic structure of bakerite and its relationship to datolite |
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Sample: Refinement of the neutron data (RT) for sample #92735 |
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_database_code_amcsd 0003543 |
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4.7967 7.5711 9.5321 90 90.427 90 P2_1/c |
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atom x y z occ Uiso |
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Ca .9936 .1082 .3315 .0054 |
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SiT1 .4761 .2578 .0896 .75 .014 |
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BT1 .4761 .2578 .0896 .25 .014 |
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BT2 .5684 .4063 .3423 .012 |
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O1 .2616 .4013 .0375 .015 |
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O2 .6681 .2999 .4611 .009 |
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O3 .6775 .3320 .2103 .011 |
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O4 .3166 .0868 .1445 .008 |
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O5 .2595 .4087 .3392 .012 |
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H1 .1995 .4668 .4328 .044 |
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H2 .3994 .4663 -.0066 .25 .044 |
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|
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|
| |
|
Bakerite |
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Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
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American Mineralogist 89 (2004) 767-776 |
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The atomic structure of bakerite and its relationship to datolite |
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Sample: Refinement of the neutron data (LT) for sample #92735 |
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_database_code_amcsd 0003544 |
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4.7892 7.5644 9.5362 90 90.476 90 P2_1/c |
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atom x y z occ Uiso |
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Ca .9958 .1103 .3326 .012 |
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SiT1 .4768 .2534 .0857 .75 .008 |
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BT1 .4768 .2534 .0857 .25 .008 |
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BT2 .5691 .4074 .3426 .010 |
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O1 .2614 .4036 .0412 .014 |
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O2 .6759 .3032 .4632 .014 |
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O3 .6762 .3259 .2126 .015 |
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O4 .3146 .0872 .1439 .009 |
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O5 .2581 .4081 .3397 .008 |
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H1 .1943 .4595 .4301 .026 |
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H2 .4142 .4826 .0047 .25 .026 |
|
|
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|
| |
|
Bakerite |
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Perchiazzi N, Gualtieri A F, Merlino S, Kampf A R |
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American Mineralogist 89 (2004) 767-776 |
|
The atomic structure of bakerite and its relationship to datolite |
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Sample: Combined refinement |
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_database_code_amcsd 0003545 |
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4.80042 7.57864 9.5426 90 90.435 90 P2_1/c |
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atom x y z occ Uiso |
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Ca .99295 .10749 .33320 .0129 |
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SiT1 .4754 .26337 .08782 .75 .0114 |
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BT1 .4754 .26337 .08782 .25 .0114 |
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BT2 .5623 .41009 .33929 .014 |
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O1 .2566 .4032 .03594 .011 |
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O2 .6685 .3032 .45842 .009 |
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O3 .6854 .3277 .21010 .008 |
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O4 .3146 .0909 .14570 .012 |
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O5 .2557 .4065 .33656 .016 |
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H1 .1877 .4614 .4290 .031 |
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H2 .4265 .4772 .0387 .25 .031 |
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| |
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Stibivanite |
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Merlino S, Orlandi P, Perchiazzi N, Basso R, Palenzona A |
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The Canadian Mineralogist 27 (1989) 625-632 |
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Polytypism in stibivanite |
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_database_code_amcsd 0005232 |
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17.916 4.790 5.509 90 90 90 Pmcn |
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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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Sb -.08889 .46995 .17640 .0113 .0107 .0107 .0008 -.0003 -.0007 |
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V -.25 .12246 .32504 .0107 .0151 .0086 0 0 .0004 |
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O1 -.25 -.21343 .34081 .0309 .0165 .0245 0 0 .0051 |
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O2 -.17787 .24051 .07425 .0075 .0142 .0098 -.0019 .0014 -.0008 |
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O3 -.04311 .16118 .36597 .0131 .0209 .0091 .0019 .0035 .0019 |
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Bideauxite |
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Cooper M A, Hawthorne F C, Merlino S, Pasero M, Perchiazzi N |
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The Canadian Mineralogist 37 (1999) 915-921 |
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Stereoactive lone-pair behavior of Pb in the crystal structure of |
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bideauxite: Pb2AgCl3F(OH) |
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Sample: CH |
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_database_code_amcsd 0005624 |
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14.1273 14.1273 14.1273 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .22185 .22185 .22185 .0206 .0206 .0206 -.0038 -.0038 -.0038 |
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Ag 1/2 1/2 1/2 .0340 .0340 .0340 .0101 .0101 .0101 |
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Cl .8380 1/8 1/8 .0360 .0219 .0219 0 0 -.0014 |
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OH .0548 .0548 .0548 .5 .0158 .0158 .0158 -.0012 -.0012 -.0012 |
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F .0548 .0548 .0548 .5 .0158 .0158 .0158 -.0012 -.0012 -.0012 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bideauxite |
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Cooper M A, Hawthorne F C, Merlino S, Pasero M, Perchiazzi N |
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The Canadian Mineralogist 37 (1999) 915-921 |
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Stereoactive lone-pair behavior of Pb in the crystal structure of |
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bideauxite: Pb2AgCl3F(OH) |
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Sample MPP |
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_database_code_amcsd 0005625 |
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14.1376 14.1376 14.1376 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .22192 .22192 .22192 .0303 .0303 .0303 -.0040 -.0040 -.0040 |
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Ag 1/2 1/2 1/2 .0446 .0446 .0446 .0110 .0110 .0110 |
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Cl .8375 1/8 1/8 .0444 .0317 .0317 0 0 -.0002 |
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OH .0539 .0539 .0539 .5 .0243 .0243 .0243 -.0005 -.0005 -.0005 |
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F .0539 .0539 .0539 .5 .0243 .0243 .0243 -.0005 -.0005 -.0005 |
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|
| Download AMC data (View Text File)
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|
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|
Normandite |
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Perchiazzi N, McDonald A M, Gault R A, Johnsen O, Merlino S |
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The Canadian Mineralogist 38 (2000) 641-648 |
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The crystal structure of normandite and its crystal-chemical |
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relationships with lavenite |
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Locality: Amdrup Fjord |
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_database_code_amcsd 0005649 |
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10.798 9.835 7.090 90 108.08 90 P2_1/a |
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atom x y z occ Uiso |
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Ti .28825 .10359 .02313 .612 .0119 |
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Zr .28825 .10359 .02313 .388 .0119 |
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Mn .43743 .36943 .85858 .0139 |
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Ca .30224 .10885 .5255 .66 .0158 |
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Na .30224 .10885 .5255 .34 .0158 |
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Na .4256 .3786 .3398 .83 .0206 |
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Ca .4256 .3786 .3398 .17 .0206 |
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Si1 .62168 .16485 .2136 .0107 |
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Si2 .62051 .16633 .6705 .0106 |
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O1 .6397 .1628 .4508 .0246 |
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O2 .7411 .2627 .2050 .0156 |
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O3 .7480 .2512 .8020 .0166 |
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O4 .6537 .0111 .1633 .0177 |
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O5 .6300 .0088 .7400 .0186 |
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O6 .4784 .2209 .0959 .0145 |
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O7 .4852 .2392 .6538 .0172 |
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O8 .6235 .4755 .9577 .0179 |
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F .3881 .5050 .5998 .0226 |
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|
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|
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Normandite |
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Perchiazzi N, McDonald A M, Gault R A, Johnsen O, Merlino S |
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The Canadian Mineralogist 38 (2000) 641-648 |
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The crystal structure of normandite and its crystal-chemical |
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relationships with lavenite |
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Locality: Mont Saint-Hilaire, Quebec, Canada |
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_database_code_amcsd 0005650 |
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10.799 9.801 7.054 90 108.075 90 P2_1/a |
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atom x y z occ Uiso |
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Ti .28342 .10168 .0210 .876 .0054 |
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Nb .28342 .10168 .0210 .124 .0054 |
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Mn .43676 .36666 .85877 .784 .00926 |
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Ca .43676 .36666 .85877 .216 .00926 |
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Ca .30008 .10778 .52449 .72 .00955 |
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Na .30008 .10778 .52449 .28 .00955 |
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Na .4243 .3781 .3372 .0089 |
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Si1 .6206 .1645 .2106 .0060 |
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Si2 .6209 .1660 .6704 .0060 |
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O1 .6431 .1601 .4516 .0147 |
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O2 .7395 .2647 .2014 .0102 |
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O3 .7461 .2555 .8002 .0103 |
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O4 .6527 .0107 .1589 .0110 |
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O5 .6334 .0085 .7431 .0114 |
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O6 .4765 .2206 .0967 .0095 |
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O7 .4843 .2366 .6485 .0119 |
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O8 .6262 .4747 .9571 .0127 |
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F .3896 .5054 .5992 .0167 |
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|
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|
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|
Mosandrite |
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Bellezza M, Merlino S, Perchiazzi N |
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The Canadian Mineralogist 47 (2009) 897-908 |
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Mosandrite: Structural and crystal-chemical relationships with rinkite |
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Locality: nepheline syenite pegmatites on Laven Island, Langesundsfjord, Norway |
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_database_code_amcsd 0006295 |
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7.398 5.595 18.662 90 101.37 90 P2_1/c |
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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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TiM1 0 0 0 .96 .023 .014 .040 .015 -.003 .004 -.018 |
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NbM1 0 0 0 .04 .023 .014 .040 .015 -.003 .004 -.018 |
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WatM2 .5 0 0 .70 .027 .024 .044 .013 -.002 .001 -.008 |
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NaM2 .5 0 0 .14 .027 .024 .044 .013 -.002 .001 -.008 |
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CaM2 .5 0 0 .16 .027 .024 .044 .013 -.002 .001 -.008 |
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NaM3 .7507 .5013 .0004 .05 .028 .028 .021 .035 -.001 .007 .005 |
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CaM3 .7507 .5013 .0004 .23 .028 .028 .021 .035 -.001 .007 .005 |
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CeM3 .7507 .5013 .0004 .07 .028 .028 .021 .035 -.001 .007 .005 |
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CaM4 .0944 .6658 .1925 .65 .016 .015 .014 .018 .000 .003 .001 |
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CeM4 .0944 .6658 .1925 .31 .016 .015 .014 .018 .000 .003 .001 |
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ZrM4 .0944 .6658 .1925 .04 .016 .015 .014 .018 .000 .003 .001 |
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CaM5 .5973 .6646 .1918 .83 .016 .015 .016 .019 .000 .004 .002 |
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CeM5 .5973 .6646 .1918 .17 .016 .015 .016 .019 .000 .004 .002 |
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Sil .3504 .1605 .1385 .014 .017 .013 .012 -.001 .001 -.002 |
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Si2 .7837 .1595 .1365 .014 .019 .014 .010 .000 .003 .000 |
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O1 .2135 .1579 .0611 .032 .032 .041 .017 -.011 -.009 -.002 |
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O2 .8379 .1504 .0581 .030 .038 .039 .017 .008 .0145 -.004 |
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O3 .3369 .3991 .1850 .021 .027 .014 .023 -.002 .008 -.005 |
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O4 .8464 .3984 .1817 .024 .023 .018 .030 .000 .004 -.009 |
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O5 .3366 .9326 .1903 .022 .027 .019 .021 -.001 .006 .002 |
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O6 .8521 .9337 .1886 .019 .026 .012 .020 .002 .004 .001 |
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O7 .5569 .1543 .1189 .040 .015 .065 .043 -.003 .011 -.006 |
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OHF1 .0311 .6958 .0623 .65 .036 .037 .050 .020 .000 .006 .000 |
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FF1 .0311 .6958 .0623 .35 .036 .037 .050 .020 .000 .006 .000 |
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WatF2 .5295 .6659 .0611 .46 .043 .069 .044 .017 -.004 .001 -.006 |
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OHF2 .5295 .6659 .0611 .44 .043 .069 .044 .017 -.004 .001 -.006 |
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FF2 .5295 .6659 .0611 .10 .043 .069 .044 .017 -.004 .001 -.006 |
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|
| Download AMC data (View Text File)
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Roumaite |
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Biagioni C, Bonaccorsi E, Merlino S, Parodi G C, Perchiazzi N, |
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Chevrier V, Bersani D |
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The Canadian Mineralogist 48 (2010) 17-28 |
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Roumaite, (Ca,Na)3(Ca,REE,Na)4(Nb,Ti)[Si2O7]2(OH)F3, from Rouma Island, |
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Los Archipelago, Guinea: A new mineral species related to dovyrenite |
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Locality: Rouma Island, Los Archipelago, Guinea |
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_database_code_amcsd 0006312 |
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7.473 11.294 18.778 90 101.60 90 Cc |
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atom x y z occ Uiso |
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CaM2 .7429 .8755 .4796 .46 .0189 |
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NaM2 .7429 .8755 .4796 .30 .0189 |
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CaM3 .9903 .8751 .9799 .60 .0279 |
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NaM3 .9903 .8751 .9799 .15 .0279 |
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NaM4 .9896 .3753 .9803 .60 .0276 |
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CaM4 .9896 .3753 .9803 .35 .0276 |
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CeM5 .6436 .7056 .2894 .60 .0084 |
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NaM5 .6436 .7056 .2894 .40 .0084 |
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CaM6 .3355 .4524 .1683 .65 .0046 |
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CeM6 .3355 .4524 .1683 .175 .0046 |
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NaM6 .3355 .4524 .1683 .175 .0046 |
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CaM7 .6390 .7938 .7862 .68 .0086 |
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CeM7 .6390 .7938 .7862 .17 .0086 |
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NaM7 .6390 .7938 .7862 .17 .0086 |
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CaM8 .3338 .9550 .1708 .45 .0046 |
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CeM8 .3338 .9550 .1708 .275 .0046 |
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NaM8 .3338 .9550 .1708 .275 .0046 |
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NbM1 .7354 .6274 .9769 .55 .0258 |
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TiM1 .7354 .6274 .9769 .45 .0258 |
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Si1 .0832 .6998 .1176 .0168 |
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Si2 .5215 .7005 .1184 .0075 |
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Si3 .8807 .9544 .3398 .0095 |
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Si4 .4477 .9530 .3400 .0147 |
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O1 .3946 .6559 .7917 .0223 |
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O2 .3930 .0751 .3004 .0159 |
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O3 .6765 .9457 .3610 .0189 |
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O4 .5184 .5526 .9189 .0180 |
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O5 .0910 .5879 .1700 .0004 |
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O6 .3849 .8425 .2924 .0200 |
|
O7 .3983 .5767 .3017 .0129 |
|
O8 .2962 .7023 .0966 .0208 |
|
O9 .5932 .8167 .1680 .0022 |
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O10 .3917 .9498 .4199 .0224 |
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O11 .0883 .8165 .1659 .0042 |
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O12 .9555 .6962 .0384 .0068 |
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O13 .5778 .6972 .0400 .0086 |
|
O14 .5960 .5898 .1718 .0014 |
|
F1 .7657 .4775 .0397 .75 .0176 |
|
OH1 .7657 .4775 .0397 .25 .0176 |
|
F2 .7031 .7061 .4160 .75 .0154 |
|
OH2 .7031 .7061 .4160 .25 .0154 |
|
F3 .7018 .7689 .9140 .75 .0164 |
|
OH3 .7018 .7689 .9140 .25 .0164 |
|
F4 .2697 .4544 .0397 .75 .0148 |
|
OH4 .2697 .4544 .0397 .25 .0148 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Burpalite |
|
Merlino S, Perchiazzi N, Khomyakov A P, Pushcharovsky D Y, Kulikova I M, Kuzmin V I |
| |
European Journal of Mineralogy 2 (1990) 177-185 |
|
Burpalite, a new mineral from Burpalinskii massif, North Transbajkal, USSR: |
|
its crystal structure and OD character |
|
Locality: Burpalinskii massif, North Transbajkal, USSR |
|
_database_code_amcsd 0006380 |
|
10.1173 10.4446 7.2555 90 90.039 90 P2_1/a |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .3769 -.0743 -.1231 1.57 .0161 .0216 .0219 -.0073 -.0002 .0043 |
|
Na2 .3744 -.0708 .3759 1.39 .0171 .0204 .0152 .0003 .0001 -.0032 |
|
Ca .1052 -.1999 .1260 1.29 .0178 .0155 .0156 -.0052 .0006 .0001 |
|
Zr .1070 -.1997 .6247 1.21 .0148 .0170 .0141 .0014 -.0007 -.0002 |
|
Si1 .1671 .1204 -.3479 1.07 .0124 .0106 .0177 .0013 -.0008 .0001 |
|
Si2 .1702 .1215 .0995 1.04 .0093 .0113 .0189 -.0015 -.0002 .0005 |
|
O1 .1681 .1468 -.1206 3.23 .0639 .0498 .0091 .0131 .0038 .0004 |
|
O2 .2658 .2316 .5830 1.90 .0180 .0158 .0385 -.0056 .0086 -.0052 |
|
O3 .2660 .2391 .1652 2.24 .0204 .0242 .0405 -.0035 -.0010 -.0117 |
|
O4 .0189 .1499 .5909 2.25 .0175 .0212 .0469 .0022 .0025 .0009 |
|
O5 .0171 .1469 .1584 2.49 .0132 .0363 .0449 .0055 .0011 -.0032 |
|
O6 .2148 -.0261 .6158 1.43 .0188 .0174 .0183 .0037 .0050 -.0040 |
|
O7 .2243 -.0173 .1381 1.98 .0313 .0090 .0351 .0048 -.0071 .0017 |
|
F1 .4894 .1110 -.1272 2.08 .0304 .0180 .0306 .0038 -.0005 -.0021 |
|
F2 .4837 .1203 .3745 1.72 .0172 .0132 .0351 .0061 .0006 .0003 |
|
|
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|
| |
|
Dinite |
|
Franzini L, Pasero M, Perchiazzi N |
| |
European Journal of Mineralogy 3 (1991) 855-861 |
|
Re-discovery and re-definition of dinite, C20H36, |
|
a forgotten organic mineral from Garfagnana, northern Tuscany, Italy |
|
Locality: Garfagnana, northern Tuscany, Italy |
|
_database_code_amcsd 0006432 |
|
12.356 12.762 11.427 90 90 90 P2_12_12_1 |
|
atom x y z Uiso |
|
C1 .0801 .6792 .2410 .05 |
|
C2 .1657 .6988 .3341 .064 |
|
C3 .3429 .6572 .4333 .059 |
|
C4 .4456 .5917 .4316 .057 |
|
C5 .6155 .5462 .3087 .057 |
|
C6 .6582 .5509 .1834 .093 |
|
C7 .5835 .4998 .0932 .106 |
|
C8 .4703 .5498 .0960 .088 |
|
C9 .2321 .5929 .1233 .068 |
|
C10 .1384 .6733 .1233 .062 |
|
C11 .2622 .6238 .3397 .05 |
|
C12 .4970 .5886 .3103 .05 |
|
C13 .4176 .5467 .2179 .057 |
|
C14 .3157 .6177 .2192 .048 |
|
C15 -.0000 .7724 .2448 .088 |
|
C16 -.0946 .7672 .1610 .092 |
|
C17 .0188 .5760 .2661 .082 |
|
C18 .6874 .6174 .3831 .080 |
|
C19 .6271 .4359 .3640 .095 |
|
C20 .3800 .4282 .2431 .093 |
|
|
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|
| |
|
Uranopolycrase |
|
Aurisicchio C, Orlandi P, Pasero M, Perchiazzi N |
| |
European Journal of Mineralogy 5 (1993) 1161-1165 |
|
Uranopolycrase, the uranium-dominant analogue of polycrase-(Y), |
|
a new mineral from Elba Island, Italy, and its crystal structure |
|
Locality: Elba Island, Italy |
|
_database_code_amcsd 0006507 |
|
14.51 5.558 5.173 90 90 90 Pbcn |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
U 0 .2266 .25 .62 1.08 .013 .016 .012 0 0 0 |
|
Y 0 .2266 .25 .29 1.08 .013 .016 .012 0 0 0 |
|
Th 0 .2266 .25 .07 1.08 .013 .016 .012 0 0 0 |
|
Mn 0 .2266 .25 .03 1.08 .013 .016 .012 0 0 0 |
|
Ca 0 .2266 .25 .02 1.08 .013 .016 .012 0 0 0 |
|
Nd 0 .2266 .25 .01 1.08 .013 .016 .012 0 0 0 |
|
Ti .1690 .3222 .8152 .73 .63 .009 .005 .010 .001 .001 -.001 |
|
Nb .1690 .3222 .8152 .18 .63 .009 .005 .010 .001 .001 -.001 |
|
Ta .1690 .3222 .8152 .06 .63 .009 .005 .010 .001 .001 -.001 |
|
O1 .092 .433 .526 .2 |
|
O2 .084 .096 .916 .8 |
|
O3 .257 .135 .647 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pb2FeCl3(OH)4.H2O |
| |
Pasero M, Perchiazzi N, Bigi S, Franzini M, Merlino S |
| |
European Journal of Mineralogy 9 (1997) 43-51 |
|
Pb2FeCl3(OH)4.H2O, a newly discovered natural phase from Tuscany, |
|
Italy: physio-chemical data, crystal structure, and OD character |
|
Locality: Tuscany, Italy |
|
_database_code_amcsd 0006643 |
|
8.033 6.253 9.221 90 102.98 90 P2_1 |
|
atom x y z Uiso |
|
Pb1 .8462 .2133 .8084 .0198 |
|
Pb2 .3181 .2555 .8119 .0227 |
|
Fe -.002 .484 .505 .017 |
|
Cl1 .137 .229 .058 .020 |
|
Cl2 .649 .226 .065 .022 |
|
Cl3 .463 .465 .359 .032 |
|
OH1 -.063 .487 .298 .001 |
|
OH2 .056 .442 .732 .024 |
|
OH3 .165 .713 .495 .011 |
|
OH4 .169 .247 .512 .022 |
|
Wat5 .436 .950 .284 .053 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brochantite |
|
Merlino S, Perchiazzi N, Franco D |
| |
European Journal of Mineralogy 15 (2003) 267-275 |
|
Brochantite, Cu4SO4(OH)6: OD character, polytypism and crystal structures |
|
Sample: MDO_1 polytype |
|
Locality: Val Fucinaia, Tuscany, Italy |
|
_database_code_amcsd 0006971 |
|
13.140 9.863 6.024 90 103.16 90 P2_1/a |
|
atom x y z Uiso |
|
Cu1 .2061 .9911 .4799 .0207 |
|
Cu2 .2023 .9908 -.0237 .0244 |
|
Cu3 .1181 .2614 .1819 .0185 |
|
Cu4 .1199 .2571 .6848 .0197 |
|
S .3877 .1989 .3167 .0233 |
|
OH1 .0936 .1325 .417 .022 |
|
OH2 .0827 .1345 -.082 .022 |
|
OH3 .1590 .3823 .454 .021 |
|
OH4 .1556 .3826 -.052 .020 |
|
OH5 .2559 .0936 .758 .022 |
|
OH6 .1428 .8991 .198 .023 |
|
O7 .2797 .145 .260 .027 |
|
O8 .3822 .351 .312 .028 |
|
O9 .4435 .149 .142 .029 |
|
O10 .4415 .152 .547 .026 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brochantite |
|
Merlino S, Perchiazzi N, Franco D |
| |
European Journal of Mineralogy 15 (2003) 267-275 |
|
Brochantite, Cu4SO4(OH)6: OD character, polytypism and crystal structures |
|
Sample: MDO_2 polytype |
|
Locality: Capo Calamita, Elba island, Tuscany, Italy |
|
_database_code_amcsd 0006972 |
|
12.776 9.869 6.026 90.15 90 90 P2_1/n |
|
atom x y z Uiso |
|
Cu1 .2066 .9902 .3770 .0118 |
|
Cu2 .2019 .9906 -.1249 .0135 |
|
Cu3 .1183 .2608 .1261 .0111 |
|
Cu4 .1205 .2569 .6258 .0109 |
|
S .3881 .1991 .1226 .015 |
|
OH1 .091 .130 .374 .016 |
|
OH2 .084 .136 -.125 .009 |
|
OH3 .158 .381 .374 .014 |
|
OH4 .158 .385 -.122 .012 |
|
OH5 .258 .094 .628 .023 |
|
OH6 .142 .897 .124 .019 |
|
O7 .275 .141 .126 .023 |
|
O8 .383 .352 .125 .016 |
|
O9 .442 .147 -.084 .023 |
|
O10 .443 .150 .329 .020 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Cuspidine |
|
Bellezza M, Merlino S, Perchiazzi N |
| |
European Journal of Mineralogy 16 (2004) 957-969 |
|
Chemical and structural study of the Zr,Ti-disilicates in the venanzite |
|
from Pian di Celle, Umbria, Italy |
|
Locality: Pian di Celle, Umbria, Italy |
|
_database_code_amcsd 0007083 |
|
10.919 10.485 7.485 90 109.55 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca1 .3125 .0879 .0290 .86 .016 |
|
Zr1 .3125 .0879 .0290 .14 .016 |
|
Ca2 .4198 .3682 .8399 .016 |
|
Ca3 .3061 .0950 .5307 .016 |
|
Ca4 .4235 .3684 .3310 .83 .015 |
|
Na4 .4235 .3684 .3310 .17 .015 |
|
Si1 .6309 .1893 .2260 .014 |
|
Si2 .6226 .1874 .6545 .013 |
|
O1 .6221 .2197 .4376 .038 |
|
O2 .7525 .2781 .2303 .021 |
|
O3 .7421 .2748 .7783 .024 |
|
O4 .6687 .0430 .2104 .028 |
|
O5 .6556 .0403 .7042 .033 |
|
O6 .4906 .2344 .0921 .023 |
|
O7 .4801 .2355 .6412 .021 |
|
F1 .6049 .4962 .9292 .019 |
|
F2 .3955 .4985 .5744 .020 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Gotzenite |
|
Bellezza M, Merlino S, Perchiazzi N |
| |
European Journal of Mineralogy 16 (2004) 957-969 |
|
Chemical and structural study of the Zr,Ti-disilicates in the venanzite |
|
from Pian di Celle, Umbria, Italy |
|
Locality: Pian di Celle, Umbria, Italy |
|
_database_code_amcsd 0007084 |
|
9.636 7.341 5.737 89.94 100.74 101.06 P-1 |
|
atom x y z occ Uiso |
|
Ca1 .6322 .9096 .2218 .86 .013 |
|
Zr1 .6322 .9096 .2218 .14 .013 |
|
Ca2 .6345 .4078 .2194 .011 |
|
Ca3 .9935 .2421 .4960 .68 .018 |
|
Na3 .9935 .2421 .4960 .32 .018 |
|
Ca4 0 .5 0 .58 .025 |
|
Na4 0 .5 0 .42 .025 |
|
Ti5 0 0 0 .98 .018 |
|
Si1 .7179 .6529 .7478 .012 |
|
Si2 .7229 .2132 .7510 .016 |
|
O1 .7592 .4424 .7899 .024 |
|
O2 .6147 .6689 .9339 .017 |
|
O3 .6181 .1407 .9314 .016 |
|
O4 .6467 .6648 .4764 .021 |
|
O5 .6706 .1664 .4755 .027 |
|
O6 .8791 .7806 .8184 .022 |
|
O7 .8848 .1722 .8307 .023 |
|
F1 .8888 .4757 .3059 .019 |
|
F2 .8856 .9688 .2635 .028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grenmarite |
| |
Bellezza M, Franzini M, Larsen A O , Merlino S, Perchiazzi N |
| |
European Journal of Mineralogy 16 (2004) 971-978 |
|
Grenmarite, a new member of the gotzenite-seidozerite-rosenbuschite |
|
group from the Langesundsfjord district, Norway: definition and crystal structure |
|
Locality: Langesundsfjord district, Norway |
|
_database_code_amcsd 0007085 |
|
5.608 7.139 18.575 90 102.60 90 P2/c |
|
atom x y z occ Uiso |
|
Zr1 .2004 .1197 .0733 .88 .012 |
|
Mn1 .2004 .1197 .0733 .12 .012 |
|
Zr2 0 .1143 .25 .54 .012 |
|
Ti2 0 .1143 .25 .46 .012 |
|
Mn3 .5 .3533 .25 .76 .016 |
|
Na3 .5 .3533 .25 .24 .016 |
|
Na4 .2051 .6151 .0695 .85 .023 |
|
Mn4 .2051 .6151 .0695 .15 .023 |
|
Na5 0 .6152 .25 .86 .023 |
|
Ca5 0 .6152 .25 .14 .023 |
|
Na6 .5 .8589 .25 .76 .028 |
|
Ca6 .5 .8589 .25 .24 .028 |
|
Si1 .7237 .3884 .1034 .012 |
|
Si2 .7203 .8413 .1041 .012 |
|
O1 .7355 .6144 .1071 .029 |
|
O2 .4473 .3259 .0661 .022 |
|
O3 .4398 .9015 .0755 .020 |
|
O4 .9256 .3239 .0587 .020 |
|
O5 .9035 .9074 .0515 .019 |
|
O6 .7911 .3185 .1891 .019 |
|
O7 .8161 .9100 .1881 .019 |
|
O8 .2439 .1266 .1851 .019 |
|
F .3025 .5879 .1919 .034 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Parascorodite |
|
Perchiazzi N, Ondrus P, Skala R |
| |
European Journal of Mineralogy 16 (2004) 1003-1007 |
|
Ab initio X-ray powder structure determination of parascorodite, Fe(H2O)2AsO4 |
|
_database_code_amcsd 0007087 |
|
8.9232 8.9232 9.9296 90 90 120 P-3c1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 1/3 2/3 .3070 .056 .058 .058 .051 .029 0 0 |
|
Fe2 0 0 0 .038 .048 .048 .017 .024 0 0 |
|
Wat .8615 .5046 .0642 .014 |
|
As1 .2735 0 .25 .020 .019 .021 .017 .010 -.0001 -.0003 |
|
O1 .4621 .1664 .2999 .012 |
|
O2 .2136 .0695 .1175 .017 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Glaukosphaerite |
|
Perchiazzi N, Merlino S |
| |
European Journal of Mineralogy 18 (2006) 787-792 |
|
The malachite-rosasite group: crystal structures of glaukosphaerite and |
|
pokrovskite |
|
_database_code_amcsd 0007184 |
|
12.0613 9.3653 3.1361 90 98.085 90 P2_1/a |
|
atom x y z occ Biso |
|
CuMe1 .2129 .9979 .991 .55 |
|
NiMe2 .3901 .7675 .6112 .5 .55 |
|
CuMe2 .3901 .7675 .6112 .5 .55 |
|
C .1360 -.2716 .5943 1.7 |
|
O1 .1284 -.1357 .5116 .8 |
|
O2 .2324 -.3354 .6193 .8 |
|
O3 .0473 -.3437 .6521 .8 |
|
OH4 .3504 .9024 .038 .8 |
|
OH5 .4216 .6241 .113 .8 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pokrovskite |
|
Perchiazzi N, Merlino S |
| |
European Journal of Mineralogy 18 (2006) 787-792 |
|
The malachite-rosasite group: crystal structures of glaukosphaerite and |
|
pokrovskite |
|
_database_code_amcsd 0007185 |
|
12.2396 9.3506 3.1578 90 96.445 90 P2_1/a |
|
atom x y z occ Biso |
|
MgMe1 .2122 .0045 .983 .88 1.0 |
|
MgMe2 .3989 .7710 .574 .88 1.0 |
|
C .1503 -.2637 .5365 5.9 |
|
O1 .1499 -.1279 .4448 3.0 |
|
O2 .2400 -.3377 .5307 3.0 |
|
O3 .0612 -.3249 .6339 3.0 |
|
OH4 .3656 .9162 .062 3.0 |
|
OH5 .4294 .6266 .103 3.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pumpellyite-(Al) |
| |
Hatert F, Pasero M, Perchiazzi N, Theye T |
| |
European Journal of Mineralogy 19 (2007) 247-253 |
|
Pumpellyite-(Al), a new mineral from Bertrix, Belgian Ardennes |
|
Locality: Bertrix, Ardennes mountains, Belgium |
|
_database_code_amcsd 0007217 |
|
8.818 5.898 19.126 90 97.26 90 A2/m |
|
atom x y z occ Uiso |
|
Ca1 .2501 .5 .3397 .041 |
|
Ca2 .1903 .5 .1547 .041 |
|
AlM1 .5 .25 .25 .75 .034 |
|
FeM1 .5 .25 .25 .125 .034 |
|
MgM1 .5 .25 .25 .125 .034 |
|
AlM2 .2543 .2485 .4963 .025 |
|
Si1 .0556 0 .0934 .034 |
|
Si2 .1711 0 .2477 .034 |
|
Si3 .4627 0 .4042 .034 |
|
O1 .1415 .2230 .0703 .047 |
|
O2 .2793 .2265 .2452 .047 |
|
O3 .3701 .2286 .4171 .047 |
|
O4 .1243 .5 .4408 .047 |
|
O5 .1256 0 .4590 .047 |
|
O6 .3662 .5 .0478 .047 |
|
O7 .3706 0 .0315 .047 |
|
O8 .0389 0 .1776 .047 |
|
O9 .4830 .5 .1755 .047 |
|
O10 .0658 0 .3129 .047 |
|
O11 .5097 .5 .3188 .047 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Chukanovite |
| |
Pekov I V, Perchiazzi N, Merlino S, Kalachev V N, Merlini M, Zadov A E |
| |
European Journal of Mineralogy 19 (2007) 891-898 |
|
Chukanovite, Fe2(CO3)(OH)2, a new mineral from the weathered iron meteorite Dronino |
|
Locality: Dronino meteorite, Dronino village, Kasimov district, Ryazan Oblast, Russia |
|
_database_code_amcsd 0007252 |
|
12.396 9.407 3.2152 90 97.78 90 P2_1/a |
|
atom x y z Biso |
|
Fe1 .2114 .0005 .979 1.12 |
|
Fe2 .3983 .7675 .554 1.12 |
|
C .143 -.265 .493 3 |
|
O1 .139 -.135 .368 1.6 |
|
O2 .233 -.332 .546 1.6 |
|
O3 .055 -.328 .556 1.6 |
|
OH4 .379 .900 .058 1.6 |
|
OH5 .427 .619 .132 1.6 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Rosasite |
|
Perchiazzi N |
| |
Zeitschrift fur Kristallographie Supplement 23 (2006) 505-510 |
|
Crystal structure determination and Rietveld refinement of rosasite |
|
and mcguinnessite |
|
Locality: Ojuela mine, Durango, Mexico |
|
_database_code_amcsd 0011132 |
|
12.8976 9.3705 3.1623 90 110.262 90 P2_1/a |
|
atom x y z occ Uiso |
|
Cu1 .2103 .0007 .449 .0129 |
|
Zn2 .3945 .2302 .1730 .8 .0163 |
|
Cu2 .3945 .2302 .1730 .2 .0163 |
|
C .1414 .2745 .6654 .011 |
|
O1 .1353 .1420 .760 .009 |
|
O2 .2312 .3433 .863 .014 |
|
O3 .0520 .3447 .471 .017 |
|
OH4 .3543 .0946 .648 .012 |
|
OH5 .4187 .385 -.256 .049 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mcguinnessite |
|
Perchiazzi N |
| |
Zeitschrift fur Kristallographie Supplement 23 (2006) 505-510 |
|
Crystal structure determination and Rietveld refinement of rosasite |
|
and mcguinnessite |
|
Locality: Red Mountain, California, USA |
|
_database_code_amcsd 0011133 |
|
12.9181 9.3923 3.1622 90 111.233 90 P2_1/a |
|
atom x y z occ Uiso |
|
Cu1 .2117 -.0043 .446 .79 .0147 |
|
Mg1 .2117 -.0043 .446 .21 .0147 |
|
Mg2 .3920 .2283 .179 .85 .0196 |
|
Cu2 .3920 .2283 .179 .15 .0196 |
|
C .1374 .2705 .6614 .083 |
|
O1 .1311 .1360 .724 .042 |
|
O2 .2289 .3361 .8708 .027 |
|
O3 .0477 .3431 .490 .033 |
|
OH4 .3518 .0907 .614 .033 |
|
OH5 .4235 .3769 -.257 .012 |
|
|
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|
| |
|
Rinkite |
|
Bellezza M, Merlino S, Perchiazzi N, Raade G |
| |
Atti della Societa Toscana di Scienze Naturali, Memorie, Serie A 114 (2009) 1-3 |
|
: a chemical and structural study |
|
Locality: Barkevik skerry, Langesundsfjord, Norway |
|
_database_code_amcsd 0017796 |
|
7.421 5.709 19.019 90 101.23 90 P2_1/c |
|
atom x y z occ Biso |
|
CaM2 .5 0 0 .10 3.34 |
|
NaM3 .7547 .5010 .00110 .46 4.21 |
|
CaM3 .7547 .5010 .00110 .54 4.21 |
|
CaM4 .0935 .6624 .19121 .71 3.07 |
|
CeM4 .0935 .6624 .19121 .29 3.07 |
|
CaM5 .5972 .6660 .19122 .84 3.16 |
|
CeM5 .5972 .6660 .19122 .16 3.16 |
|
TiM1 0 0 0 .86 3.45 |
|
ZrM1 0 0 0 .09 3.45 |
|
NbM1 0 0 0 .05 3.45 |
|
NaM2 .5 0 0 .90 3.34 |
|
Si1 .3511 .1560 .13998 2.67 |
|
Si2 .7845 .1554 .13785 2.68 |
|
O1 .2197 .1511 .06120 3.93 |
|
O2 .8309 .1419 .05804 3.64 |
|
O3 .3379 .3972 .18387 3.67 |
|
O4 .8429 .4018 .17807 4.04 |
|
O5 .3334 .9352 .19159 3.39 |
|
O6 .8561 .9386 .19143 3.25 |
|
O7 .5585 .1415 .12134 3.79 |
|
FOF1 .0308 .7012 .06006 .55 3.71 |
|
OOF1 .0308 .7012 .06006 .45 3.71 |
|
FOF2 .5279 .6555 .06071 .80 4.44 |
|
OOF2 .5279 .6555 .06071 .20 4.44 |
|
|
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|
| |
|
Fiedlerite |
|
Merlino S, Pasero M, Perchiazzi N |
|
Mineralogical Magazine 58 (1994) 69-78 |
|
Fiedlerite: revised chemical formula |
|
[Pb3Cl4F(OH)*H2O], OD description and crystal |
|
structure refinement of the two MDO polytypes |
|
Locality: Baratti, Italy |
|
Note: 1A polytype |
|
_database_code_amcsd 0014504 |
|
8.574 8.045 7.276 89.96 102.05 103.45 P-1 |
|
atom x y z Biso |
|
Pb1 .3700 .2145 .3251 1.28 |
|
Pb2 .8954 .3521 .2727 1.08 |
|
Pb3 .9011 .8463 .2595 1.09 |
|
Cl1 .192 .421 .083 1.4 |
|
Cl2 .345 .459 .634 1.5 |
|
Cl3 .195 .923 .090 1.4 |
|
Cl4 .349 .966 .636 1.7 |
|
F .931 .857 .611 1.3 |
|
OH .947 .361 .613 0.6 |
|
Wat .505 .753 .995 1.8 |
|
|
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|
| |
|
Fiedlerite |
|
Merlino S, Pasero M, Perchiazzi N |
|
Mineralogical Magazine 58 (1994) 69-78 |
|
Fiedlerite: revised chemical formula Pb3Cl4F(OH)*(H2O), OD |
|
description and crystal structure refinement of the two MDO polytypes |
|
Note: 2M_1 polytype |
|
Locality: Laurion, Greece |
|
_database_code_amcsd 0014505 |
|
16.681 8.043 7.281 90 102.56 90 P2_1/a |
|
atom x y z Biso |
|
Pb1 .1848 .1259 .3252 1.10 |
|
Pb2 .4473 .122 .2741 1.13 |
|
Pb3 .4510 .630 .2584 1.07 |
|
Cl1 .0955 .362 .082 1.3 |
|
Cl2 .1725 .363 .637 1.3 |
|
Cl3 .0982 .862 .092 1.1 |
|
Cl4 .1748 .868 .634 1.5 |
|
F .467 .609 .612 0.6 |
|
OH .472 .105 .613 0.9 |
|
Wat .247 .610 .987 2.7 |
|
|
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|
| |
|
Penfieldite |
|
Merlino S, Pasero M, Perchiazzi N, Gianfagna A |
|
Mineralogical Magazine 59 (1995) 341-347 |
|
X-ray and electron diffraction study of penfieldite: |
|
average structure and multiple cells |
|
Locality: Etruscan iron slag, Baratti beach, Piombiono, Tuscany, Italy |
|
_database_code_amcsd 0014517 |
|
11.393 11.393 4.024 90 90 120 P-6 |
|
atom x y z Biso |
|
Pb1 .6221 .5386 .5 1.21 |
|
Pb2 .1743 .2739 0 1.15 |
|
Cl1 .8564 .8059 .5 .9 |
|
Cl2 .8272 .5324 0 1.4 |
|
Cl3 .3212 .4683 .5 1.3 |
|
OH .590 .652 0 1.0 |
|
|
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|
| |
|
Matlockite |
|
Pasero M, Perchiazzi N |
|
Mineralogical Magazine 60 (1996) 833-836 |
|
Crystal structure refinement of matlockite |
|
Locality: Baratti beach, Tuscany, Italy |
|
_database_code_amcsd 0014521 |
|
4.110 4.110 7.246 90 90 90 *P4/nmm |
|
.25 -.25 0 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .25 .25 .2058 .0070 .0070 .0070 0 0 0 |
|
F .25 .75 0 .005 .005 .005 0 0 0 |
|
Cl .25 .25 .6497 .012 .012 .008 0 0 0 |
|
|
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View JMOL 3-D Structure
|
| |
|
Hiortdahlite |
|
Merlino S, Perchiazzi N |
| |
Mineralogy and Petrology 37 (1987) 25-35 |
|
The crystal structure of hiortdahlite II |
|
Locality: Kipawa River, Canada |
|
Note: this is a polytype of Hiortdahlite I |
|
_database_code_amcsd 0014615 |
|
11.012 10.342 7.359 89.92 109.21 90.06 P-1 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .4217 .3766 .3371 .56 2.09 .0254 .0323 .0200 -.0019 .0053 .0019 |
|
CaNa1 .4217 .3766 .3371 .44 2.09 .0254 .0323 .0200 -.0019 .0053 .0019 |
|
Na2 .9203 .1218 .3316 .5 2.21 .0317 .0310 .0228 .0114 .0113 .0046 |
|
CaNa2 .9203 .1218 .3316 .5 2.21 .0317 .0310 .0228 .0114 .0113 .0046 |
|
Zr .3002 .0985 .0251 2.00 .0280 .0264 .0214 .0006 .0079 .0008 |
|
Ca1 .4269 .3709 .8425 1.67 .0287 .0122 .0245 -.0057 .0115 -.0032 |
|
Ca2 .3039 .0979 .5267 2.00 .0331 .0181 .0251 -.0088 .0100 -.0045 |
|
Ca4 .8030 .3988 .5264 1.22 .0153 .0183 .0124 .0063 .0040 .0038 |
|
Ca3 .9297 .1281 .8457 .8 1.53 .024 .0154 .0188 .0000 .0069 -.0010 |
|
YCa3 .9297 .1281 .8457 .2 1.53 .024 .0254 .0188 .0000 .0069 -.0010 |
|
Y .8053 .4039 .0272 .68 1.50 .0287 .0127 .0162 .0022 .0081 -.0001 |
|
NaY .8053 .4039 .0272 .32 1.50 .0287 .0127 .0162 .0022 .0081 -.0001 |
|
Si1 .6227 .1725 .2184 1.46 .0197 .0175 .0175 -.0006 .0049 .0012 |
|
Si2 .6205 .1745 .6575 1.23 .0153 .0165 .0175 .0028 .0076 .0001 |
|
Si3 .1265 .3190 .2223 1.32 .0183 .0154 .0141 -.0012 .0024 .0012 |
|
Si4 .1216 .3210 .6563 1.06 .0124 .0118 .0149 -.0007 .0029 .0019 |
|
O1 .6250 .1706 .4413 6.08 .070 .149 .0115 .022 .0127 .0052 |
|
O2 .7377 .2733 .2282 2.60 .0271 .0136 .0592 -.0010 .0158 .0034 |
|
O3 .7438 .2612 .7655 3.20 .0348 .0352 .0431 -.0028 .0019 .0020 |
|
O4 .6571 .0292 .1741 2.40 .0332 .0211 .0444 .0087 .0228 .0049 |
|
O5 .6450 .0295 .7380 3.55 .0521 .0375 .0329 .0126 -.0027 .0053 |
|
O6 .4785 .2133 .0981 2.51 .0078 .0488 .0296 .0138 -.0064 .0105 |
|
O7 .4843 .2340 .6366 2.70 .0265 .0251 .0564 -.0012 .0210 -.0141 |
|
O8 .1340 .2987 .4456 5.47 .118 .069 .0317 -.0177 .0394 -.0115 |
|
O9 .2409 .2272 .2105 2.25 .0218 .0246 .0394 .0004 .0107 -.0097 |
|
O10 .2393 .2325 .7891 2.71 .0236 .0344 .0316 .0009 -.0088 .0074 |
|
O11 .1587 .470 .2009 2.67 .0495 .0072 .0440 -.0079 .0145 -.0062 |
|
O12 .1484 .4658 .7055 4.13 .065 .0330 .0510 -.0196 .008 .0107 |
|
O13 .9874 .2702 .0908 2.97 .0296 .0300 .0418 -.0061 -.0036 -.0170 |
|
O14 .9828 .2688 .6434 2.80 .0245 .0302 .0577 -.0018 .0217 .0047 |
|
O15 .1123 .0157 .9408 1.92 .0132 .0364 .0250 -.0016 .0083 -.0045 |
|
F1 .6116 .4949 .9333 .5 1.88 .0124 .0267 .0283 .0041 .0013 .0018 |
|
OF1 .6116 .4949 .9333 .5 1.88 .0124 .0267 .0283 .0041 .0013 .0018 |
|
F2 .3913 .5081 .5761 2.67 .0365 .0351 .0347 -.0038 .0183 -.0099 |
|
F3 .8906 -.0005 .5827 2.81 .0268 .0227 .0515 -.0086 .0049 -.0052 |
|
|
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|
| |
|
Hiortdahlite |
|
Merlino S, Perchiazzi N |
| |
Mineralogy and Petrology 37 (2010) 25-35 |
|
The crystal structure of hiortdahlite II |
|
Locality: Kipawa river, Canada |
|
_database_code_amcsd 0017878 |
|
11.012 10.342 7.359 89.92 109.21 90.06 P-1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cal .4269 .3709 .8425 1.67 .0287 .0122 .0245 -.0057 .0115 -.0032 |
|
Ca2 .3039 .0979 .5267 2.00 .0331 .0181 .0251 -.0088 .0100 -.0045 |
|
Ca3 .9297 .1281 .8457 1.53 .0240 .0154 .0188 0 .0069 -.0010 |
|
Ca4 .8030 .3988 .5264 1.22 .0153 .0183 .0124 .0063 .0040 .0038 |
|
Zr .3002 .0985 .0251 2.00 .0280 .0264 .0214 .0006 .0079 .0008 |
|
Y .8053 .4039 .0272 1.50 .0287 .0127 .0162 .0022 .0081 -.0001 |
|
NaCal .4217 .3766 .3371 2.09 .0254 .0323 .0200 -.0053 .0052 .0019 |
|
NaCa2 .9203 .1218 .3316 2.21 .0317 .0310 .0228 .0114 .0113 .0046 |
|
Sil .6227 .1725 .2184 1.46 .0197 .0175 .0175 -.0006 .0049 .0012 |
|
Si2 .6205 .1745 .6575 1.23 .0153 .0165 .0175 .0028 .0076 .0001 |
|
Si3 .1265 .3190 .2223 1.32 .0183 .0154 .0141 -.0012 .0024 .0012 |
|
Si4 .1216 .3210 .6563 1.06 .0124 .0118 .0149 -.0007 .0029 .0019 |
|
O1 .6250 .1706 .4413 6.08 .0701 .1490 .0115 .0221 .0127 .0052 |
|
O2 .7377 .2733 .2282 2.60 .0271 .0136 .0592 -.0010 .0158 .0034 |
|
O3 .7438 .2612 .7655 3.20 .0348 .0352 .0431 -.0028 .0019 .0020 |
|
O4 .6571 .0292 .1741 2.40 .0332 .0211 .0444 .0087 .0228 .0049 |
|
O5 .6450 .0295 .7380 3.55 .0521 .0375 .0329 .0126 -.0027 .0053 |
|
O6 .4785 .2133 .0981 2.51 .0078 .0488 .0296 .0138 -.0064 .0105 |
|
O7 .4843 .2340 .6366 2.70 .0265 .0251 .0564 -.0012 .0210 -.0141 |
|
O8 .1340 .2987 .4456 5.47 .1179 .0691 .0317 -.0177 .0394 -.0115 |
|
O9 .2409 .2272 .2105 2.25 .0218 .0246 .0394 .0004 .0107 -.0097 |
|
O10 .2393 .2325 .7891 2.71 .0236 .0344 .0316 .0009 -.0088 .0074 |
|
O11 .1587 .4700 .2009 2.67 .0495 .0072 .0440 -.0079 .0145 -.0062 |
|
O12 .1484 .4658 .7055 4.13 .0647 .0330 .0510 -.0196 .0080 .0107 |
|
O13 .9874 .2702 .0908 2.97 .0296 .0300 .0418 -.0061 -.0036 -.0170 |
|
O14 .9828 .2688 .6434 2.80 .0245 .0302 .0577 -.0018 .0217 .0047 |
|
O15 .1123 .0157 .9408 1.92 .0132 .0364 .0250 -.0016 .0083 -.0045 |
|
Fl .6116 .4949 .9333 1.88 .0124 .0267 .0283 .0041 .0013 .0018 |
|
F2 .3913 .5081 .5761 2.67 .0365 .0351 .0347 -.0038 .0183 -.0099 |
|
F3 .8906 -.0005 .5827 2.81 .0268 .0227 .0515 -.0086 .0049 -.0052 |
|
|
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|
| |
|
Baghdadite |
|
Biagioni C, Bonaccorsi E, Perchiazzi N, Merlino S |
| |
Periodico di Mineralogia 79 (2010) 1-9 |
|
Single crystal refinement of the structure of baghdadite from |
|
Fuka (Okayama Prefecture, Japan) |
|
Locality: Fuka, Okayama Prefecture, Japan |
|
_database_code_amcsd 0017879 |
|
10.432 10.163 7.356 90 90.96 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca1 .59869 .19131 .62743 .0098 |
|
Ca2 .58822 .17104 .11794 .0095 |
|
Ca3 .61464 .57760 .63440 .0104 |
|
Zr .11369 .93630 .12244 .86 .0069 |
|
Ti .11369 .93630 .12244 .14 .0069 |
|
Si1 .81585 .37539 .83442 .0073 |
|
Si2 .80773 .36541 .40244 .0070 |
|
O1 .7747 .3929 .6177 .0156 |
|
O2 .7545 .0032 .0833 .0108 |
|
O3 .0324 .6169 .1402 .0156 |
|
O4 .7427 .7342 .1056 .0135 |
|
O5 .2237 .2650 .3565 .0112 |
|
O6 .7596 .4998 .3088 .0147 |
|
O7 .9573 .3344 .3779 .0130 |
|
O8 .5104 .3899 .0943 .0107 |
|
O9 -.0152 .1095 .6603 .0125 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Chapmanite |
|
Ballirano P, Maras A, Marchetti F, Merlino S, Perchiazzi N |
| |
Powder Diffraction 13 (1998) 44-49 |
|
Rietveld refinement of chapmanite SbFe2Si2O8OH, |
|
a TO dioctahderal kaolinite-like mineral |
|
Locality: Tafone mine, Tucsany, Italy |
|
_database_code_amcsd 0015317 |
|
5.225 8.997 7.780 90 101.71 90 Cm |
|
atom x y z Biso |
|
Sb .423 .5 .742 3 |
|
Fe .505 .1681 .0053 3 |
|
Si .298 .167 .361 3 |
|
O1 .297 .3337 -.127 3 |
|
O2 .296 0 -.130 3 |
|
O3 .223 .1705 .1469 3 |
|
OH .692 0 .145 3 |
|
O4 .073 .251 .441 3 |
|
O5 .326 0 .439 3 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hiortdahlite |
|
Merlino S, Perchiazzi N |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 34 (1985) 297-310 |
|
The crystal structure of hiortdahlite I |
|
_database_code_amcsd 0015704 |
|
11.0149 10.9409 7.3534 109.350 109.879 83.434 P-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .3074 .4039 .2296 .0242 .0212 .0257 .0050 .0104 .0081 |
|
Ca2 .1928 .9036 .4217 .0188 .0144 .0114 -.0059 .0036 .0032 |
|
Ca3 .1912 .8996 .9187 .0134 .0073 .0066 -.0031 .0036 .0008 |
|
Ca4 .4232 .1270 .8935 .0216 .0171 .0155 .0040 .0076 .0074 |
|
Ca5 .0776 .6221 .9682 .4 .0193 .0179 .0191 -.0033 .0035 .0056 |
|
Na5 .0776 .6221 .9682 .6 .0193 .0179 .0191 -.0033 .0035 .0056 |
|
Na6 .4215 .1239 .3983 .0118 .0103 .0102 .0073 .0056 .0046 |
|
Zr1 .2968 .4021 .7216 .0160 .0129 .0123 -.0016 .0046 .0035 |
|
Zr2 .0680 .6249 .4770 1/3 .0171 .0164 .0168 -.0024 .0052 .0058 |
|
Ti2 .0680 .6249 .4770 1/6 .0171 .0164 .0168 -.0024 .0052 .0058 |
|
Ca2 .0680 .6249 .4770 1/6 .0171 .0164 .0168 -.0024 .0052 .0058 |
|
Mn2 .0680 .6249 .4770 1/6 .0171 .0164 .0168 -.0024 .0052 .0058 |
|
Fe2 .0680 .6249 .4770 1/6 .0171 .0164 .0168 -.0024 .0052 .0058 |
|
Si1 .6219 .3319 .8185 .0104 .0132 .0120 -.0016 .0036 .0030 |
|
Si2 .6204 .3304 .3792 .0108 .0124 .0111 -.0011 .0032 .0036 |
|
Si3 .1255 .1848 .2460 .0115 .0111 .0127 .0020 .0038 .0031 |
|
Si4 .1248 .1854 .8109 .0121 .0104 .0124 -.0001 .0035 .0030 |
|
O1 .6204 .3572 .6114 .0308 .0470 .0235 .0013 .0139 .0195 |
|
O2 .1353 .2149 .0477 .0814 .0326 .0253 -.0034 .0293 .0047 |
|
O3 .4871 .2655 .2287 .0173 .0190 .0207 -.0023 -.0009 .0008 |
|
O4 .1608 .0370 .7222 .0547 .0171 .0317 .0120 .0234 .0119 |
|
O5 .7357 .2308 .8689 .0199 .0172 .0258 .0031 .0040 .0102 |
|
O6 .1485 .0363 .2158 .0497 .0175 .0291 .0103 .0184 .0102 |
|
O7 .1160 .4821 .6525 .0176 .0483 .0200 .0204 .0024 .0019 |
|
O8 .7480 .2467 .3589 .0185 .0307 .0248 .0112 .0057 .0056 |
|
O9 .0158 .2343 .6986 .0157 .0260 .0485 -.0034 -.0090 .0193 |
|
O10 .2409 .2754 .8379 .0136 .0280 .0346 -.0019 .0077 .0164 |
|
O11 .3619 .5220 .6137 .0583 .0175 .0318 -.0057 .0187 .0079 |
|
O12 .4773 .2881 .7796 .0126 .0221 .0350 -.0039 .0079 .0104 |
|
O13 .2461 .2715 .4277 .0157 .0193 .0227 .0040 .0031 -.0008 |
|
O14 .0124 .2396 .2653 .0179 .0189 .0362 .0042 .0125 .0031 |
|
O15 .3381 .5252 .0161 .0361 .0140 .0148 -.0067 .0030 -.0033 |
|
F1 .3907 .0090 .0591 .0135 .0208 .0318 -.0037 .0064 .0082 |
|
F2 .3930 .0088 .5706 .0154 .0270 .0208 -.0005 .0026 .0026 |
|
F3 .1114 .5051 .2028 .6 .0208 .0325 .0593 .0056 .0170 .0214 |
|
OH .1114 .5051 .2028 .4 .0208 .0325 .0593 .0056 .0170 .0214 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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