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