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Caledonite |
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Schofield P F, Wilson C C, Knight K S, Kirk C A |
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The Canadian Mineralogist 47 (2009) 649-662 |
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Proton location and hydrogen bonding in the hydrous lead copper |
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sulfates linarite, PbCu(SO4)(OH)2, and caledonite, Pb5Cu2(SO4)3CO3(OH)6 |
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Locality: Leadhills, Lanarkshire, Scotland |
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_database_code_amcsd 0006294 |
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20.085 7.141 6.563 90 90 90 Pmn2_1 |
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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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Pb1 .5 .0933 .5 .009 .016 .012 0 0 -.001 |
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Pb2 .3995 .4147 .0401 .0113 .0107 .0104 .0023 -.001 -.001 |
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Pb3 .3387 .8873 .0698 .0114 .0071 .012 -.0007 .001 .002 |
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Cu .2510 .4920 .3007 .0081 .007 .0038 -.0008 .0014 -.0010 |
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S1 .3370 .1236 .551 .006 .008 .007 .002 .001 -.001 |
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S2 .5 .560 .542 .010 .004 .007 0 0 -.004 |
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O1 .1634 .3702 .3360 .008 .013 .008 -.006 .003 .001 |
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O2 .3386 .6065 .2651 .007 .006 .007 -.001 .001 -.001 |
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O3 .2732 .3618 .0467 .006 .008 .002 -.0012 -.001 .001 |
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O4 .4409 .6796 .5381 .015 .019 .019 .007 -.002 -.007 |
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O5 .5 .435 .7230 .033 .019 .010 0 0 .008 |
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O6 .5 .432 .3589 .012 .014 .016 0 0 -.006 |
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O7 .2871 .2732 .5665 .018 .013 .015 .007 .003 -.001 |
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O8 .3037 .9475 .5028 .027 .014 .050 -.009 .0100 -.010 |
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O9 .3752 .1093 .7361 .025 .039 .016 .010 -.003 .007 |
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O10 .3833 .1691 .3791 .015 .027 .017 .003 .005 .004 |
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O11 .4459 .7555 .0529 .006 .014 .026 -.002 -.004 -.001 |
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O12 .5 .013 .143 .032 .015 .026 0 0 -.008 |
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C .5 .8428 .0815 .007 .012 .007 0 0 -.002 |
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H1 .1365 .341 .222 .051 .041 .043 -.012 -.031 .002 |
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H2 .3666 .630 .385 .038 .036 .025 -.004 .000 -.009 |
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H3 .2512 .245 .038 .039 .016 .037 -.004 -.007 .001 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Caledonite |
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Giacovazzo C, Menchetti S, Scordari F |
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Acta Crystallographica B29 (1973) 1986-1990 |
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The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6 |
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_database_code_amcsd 0009484 |
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20.089 7.146 6.560 90 90 90 Pmn2_1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Pbl .5 .0918 .5 1.3 .0006 .0066 .0086 0 0 -.0009 |
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Pb2 .3996 .4146 .0398 1.0 .0007 .0056 .0046 -.0006 -.0001 -.0003 |
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Pb3 .3386 .8870 .0684 0.9 .0007 .0031 .0060 .0002 -.0001 -.0002 |
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Cu .2511 .4910 .3121 0.9 .0005 .0039 .0057 -.0002 .0002 .0014 |
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Sl .5000 .5588 .5552 0.9 |
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S2 .3367 .1255 .5566 0.9 |
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OH1 .164 .372 .352 0.2 |
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OH2 .340 .608 .274 1.2 |
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OH3 .275 .356 .060 0.5 |
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O1 .5 .430 .728 3.0 |
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O2 .5 .435 .358 0.3 |
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O3 .441 .684 .556 0.6 |
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O4 .284 .274 .566 1.2 |
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O5 .303 .950 .516 1.3 |
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O6 .375 .109 .763 2.3 |
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O7 .385 .172 .393 1.4 |
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O8 .446 .753 .051 1.0 |
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O9 .5 .015 .136 1.8 |
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C .5 .841 .097 1.3 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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