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Linarite |
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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 0006293 |
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9.682 5.646 4.683 90 102.66 90 P2_1/m |
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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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Pb .3420 .25 .0123 .014 .0220 .021 0 .007 0 |
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Cu 0 0 0 .014 .0092 .009 .0016 .004 -.0005 |
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S .6687 .25 .556 .007 .008 .011 0 .001 0 |
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O1 .5254 .25 .590 .012 .022 .024 0 .006 0 |
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O2 .6624 .25 .234 .024 .038 .013 0 .006 0 |
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O3 .2527 .5372 .3107 .015 .0145 .023 -.0004 .004 -.0024 |
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O4 .9662 .25 .2526 .012 .0107 .009 0 .003 0 |
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O5 .0959 .25 .8265 .010 .0118 .010 0 .003 0 |
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H5 .0555 .25 .605 .021 .024 .018 0 .004 0 |
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H4 .8682 .25 .256 .021 .029 .036 0 .014 0 |
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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 0341 .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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Mereheadite |
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Krivovichev S V, Turner R, Rumsey M, Sidra O I, Kirk C A |
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Mineralogical Magazine 73 (2009) 103-117 |
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The crystal structure and chemistry of mereheadite |
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Locality: Merehead Quarry, Cranmore, Somerset, England |
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_database_code_amcsd 0014589 |
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17.372 27.9419 10.6661 90 93.152 90 Cm |
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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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Pb1 .8572 .89881 .4134 .0234 .027 .021 .023 .0027 .004 .0024 |
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Pb2 .1633 .40752 -.2085 .0246 .030 .022 .023 -.003 .002 -.0009 |
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Pb3 -.2337 .20451 -.4239 .0230 .022 .021 .027 .000 .005 .0002 |
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Pb4 .9556 0 .1510 .0390 .057 .031 .031 0 .005 0 |
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Pb5 .0550 .3006 -.0108 .0239 .026 .022 .024 -.0013 .001 -.0024 |
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Pb6 -.0255 .20338 -.4337 .0245 .027 .023 .023 .0023 .002 .0014 |
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Pb7 .6842 .90091 .1552 .0238 .022 .023 .026 -.0006 .0005 .0010 |
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Pb8 .3728 .19248 .4016 .0227 .024 .023 .021 -.0029 -.0007 -.0004 |
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Pb9 .4755 .10024 .1902 .0223 .020 .020 .027 -.0009 .002 -.0037 |
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Pb10 -.1159 .09839 -.248 .0235 .029 .021 .020 -.0021 .0002 .0008 |
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Pb11 .2742 .10202 -.4109 .0221 .022 .023 .021 -.0027 .002 -.0020 |
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Pb12 .2895 0 .2769 .922 .0231 .026 .025 .019 0 .005 0 |
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Pb13 -.1090 .30524 -.2534 .0215 .024 .021 .019 .0035 -.002 -.0027 |
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Pb14 .1815 0 .7627 .0255 .024 .018 .034 0 .002 0 |
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Pb15 .0001 .39648 -.4400 .0230 .023 .022 .024 -.004 .0005 .001 |
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Pb16 .3694 .30180 .0606 .925 .0193 .019 .020 .019 .0010 .0001 -.0001 |
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Pb17 .0738 .10482 -.0231 .0280 .022 .026 .036 -.0017 .0005 -.007 |
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Pb18 .2055 .19920 .1320 .0286 .025 .028 .033 .0007 -.001 -.006 |
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Pb19 .7727 0 .6024 .0196 .022 .022 .015 0 .002 0 |
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Pb20 .5871 .19535 .3495 .0232 .019 .025 .026 -.001 -.0007 -.000 |
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Pb21 -.2215 0 -.0517 .0233 .019 .027 .024 0 -.0003 0 |
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Pb22 .1636 .19533 -.2287 .0237 .023 .022 .027 .0020 .005 .0016 |
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Pb23 .5670 0 .0102 .0231 .021 .024 .024 0 -.0006 0 |
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Pb24 .2904 .10332 -.0690 .0235 .024 .025 .022 .0013 .0007 -.0030 |
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Pb25 .6048 0 .3585 .0246 .025 .027 .022 0 .005 0 |
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Pb26 .3900 0 .7648 .0210 .018 .021 .024 0 .005 0 |
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Pb27 .1006 .10703 -.6403 .0293 .035 .030 .024 -.003 .004 .001 |
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Pb28 .9868 0 .5685 .030 .031 .029 .031 0 .005 0 |
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Cl1 .172 .1983 -.549 .034 .04 .040 .019 -.023 -.005 .003 |
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Cl2 -.020 .3989 -.122 .042 .038 .028 .061 -.006 .010 -.002 |
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Cl3 .359 0 .041 .033 .053 .036 .009 0 -.010 0 |
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Cl4 .179 0 .457 .038 .040 .022 .052 0 .015 0 |
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Cl5 .375 .4014 .078 .041 .048 .026 .051 -.002 .020 .004 |
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Cl6 .085 .1032 -.321 .040 .052 .024 .048 .005 .021 .015 |
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Cl7 .097 .5 -.303 .035 .020 .027 .061 0 .028 0 |
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Cl8 .763 0 .257 .039 .045 .030 .044 0 .031 0 |
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Cl9 .3938 .1983 .081 .025 .009 .019 .049 .004 .013 .003 |
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Cl10 .977 0 .858 .032 .047 .036 .012 0 -.010 0 |
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Cl11 .064 .3030 -.351 .022 .037 .015 .015 -.003 -.003 -.001 |
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Cl12 .267 .1021 .247 .036 .050 .021 .040 .007 .017 -.011 |
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Cl13 .480 .3015 -.125 .034 .042 .038 .019 -.000 -.009 .001 |
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Cl14 .289 .2981 .293 .034 .041 .017 .045 -.008 .022 -.004 |
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Cl15 .681 .8973 .468 .020 .014 .029 .019 .007 .002 -.000 |
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Pb1A .187 0 .157 .078 .020 |
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Pb2A .474 .303 .194 .075 .018 |
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O1 -.111 .359 -.410 .014 |
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O2 .273 .157 -.250 .019 |
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O3 .289 .053 .757 .031 |
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O4 .582 .946 .206 .016 |
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O5 .572 .153 .154 .020 |
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O6 .171 .446 -.025 .011 |
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O7 -.133 .254 -.417 .026 |
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O8 -.009 .357 -.625 .022 |
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O9 -.139 .1521 -.417 .010 |
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O10 .176 .154 -.042 .014 |
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O11 .775 .948 .766 .014 |
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O12 -.112 .050 -.418 .018 |
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OH1 .176 .050 -.049 .028 |
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OH2 -.022 .136 -.611 .032 |
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OH3 .478 .2433 .386 .008 |
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OH4 .093 .157 .184 .040 |
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OH5 .064 .051 .186 .036 |
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OH6 .948 0 .354 .062 |
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OH7 .585 .258 .145 .028 |
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C .424 0 .466 .069 |
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O1A .470 0 .385 .069 |
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O1B .405 .037 .525 .069 |
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B -.270 .198 -.116 .069 |
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O2A -.238 .173 -.192 .069 |
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O2B -.283 .240 -.085 .069 |
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O2C -.311 .167 -.057 .069 |
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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
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