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Paratacamite |
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Fleet M E |
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Acta Crystallographica B31 (1975) 183-187 |
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The crystal structure of paratacamite, Cu2(OH)3Cl |
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Sample: Ordered structure, considered to be the true structure |
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_database_code_amcsd 0009525 |
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13.654 13.654 14.041 90 90 120 R-3 |
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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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Cu1 0 0 .5 .69 |
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Cu2 .5 .5 .5 .00159 .00184 .00102 .00087 .00001 -.00017 |
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Cu3 .4133 .3302 .3318 .00179 .00156 .00200 .00094 -.00011 .00019 |
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Cu4 .4119 .5778 .3326 .00145 .00134 .00107 .00064 -.00019 -.00011 |
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OH1 .5593 .6180 .4047 .58 |
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OH2 .564 .4322 .3908 .77 |
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OH3 .3666 .4284 .3905 2.51 |
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OH4 .0643 .1255 .3921 1.06 |
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Cl1 0 0 .1954 1.19 |
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Cl2 .5004 .5026 .1933 1.18 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Paratacamite |
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Fleet M E |
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Acta Crystallographica B31 (1975) 183-187 |
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The crystal structure of paratacamite, Cu2(OH)3Cl |
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Sample: Substructure, can be considered as the average structure |
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_database_code_amcsd 0009526 |
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6.827 6.827 14.041 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 0 .5 .00639 .00639 .00095 .00319 0 0 |
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Cu2 .5 0 0 .00742 .00624 .00154 .00312 .00053 .00026 |
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O .2064 .7936 .0614 .01076 .00766 .00254 .00383 .00394 .00197 |
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Cl 0 0 .1938 .00912 .00912 .00137 .00456 0 0 |
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H .14 .28 .12 |
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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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Paratacamite |
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Fleet M E |
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Acta Crystallographica B31 (1975) 183-187 |
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The crystal structure of paratacamite, Cu2(OH)3Cl |
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Sample: Substructure, with disordered oxygens |
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_database_code_amcsd 0009527 |
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6.827 6.827 14.041 90 90 120 R-3 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu1 0 0 .5 .00639 .00639 .00095 .00319 0 0 |
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Cu2 .5 0 0 .00742 .00624 .00154 .00312 .00053 .00026 |
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O1 .210 .790 .065 .76 |
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O2 .195 .805 .048 .24 |
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Cl 0 0 .1938 .00912 .00912 .00137 .00456 0 0 |
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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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Paratacamite-(Ni) |
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Sciberras M J, Leverett P, Williams P A, Hibbs D E, |
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Downes P J, Welch M D, Kampf A R |
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Australian Journal of Mineralogy 17 (2013) 39-44 |
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Paratacamite-(Ni), Cu3(Ni,Cu)Cl2(OH)6, a new mineral |
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from the Carr Boyd Rocks mine, Western Australia |
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Locality: Carr Boyd Rocks mine, Western Australia |
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_database_code_amcsd 0020731 |
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13.682 13.682 13.916 90 90 120 R-3 |
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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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NiMl 0 0 .5 .71 .0105 .0122 .0122 .007 .0061 0 0 |
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CuMl 0 0 .5 .27 .0105 .0122 .0122 .007 .0061 0 0 |
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CoMl 0 0 .5 .02 .0105 .0122 .0122 .007 .0061 0 0 |
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NiM2 .5 .5 .5 .71 .0109 .0129 .0122 .0070 .0059 .0009 .0004 |
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CuM2 .5 .5 .5 .27 .0109 .0129 .0122 .0070 .0059 .0009 .0004 |
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CoM2 .5 .5 .5 .02 .0109 .0129 .0122 .0070 .0059 .0009 .0004 |
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Cu3 .4167 .3336 .3332 .0131 .0138 .0123 .0130 .0065 -.0008 -.0022 |
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Cu4 .4165 .5833 .3334 .0126 .0134 .0127 .0119 .0068 -.0003 .0010 |
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Cll 0 0 .1937 .0168 .019 .019 .012 .0095 0 0 |
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Cl2 .5002 .5 .1935 .0161 .019 .018 .0112 .0101 -.0002 .0008 |
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O1 .5631 .6262 .3953 .014 .016 .010 .019 .009 -.001 .002 |
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O2 .5639 .4380 .3956 .017 .014 .023 .014 .011 -.005 .0004 |
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O3 .3744 .4375 .3946 .019 .014 .021 .025 .012 .007 .001 |
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O4 .0640 .1266 .3958 .016 .009 .020 .016 .005 -.001 -.004 |
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H1 .5942 .7049 .4118 .021 |
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H2 .6037 .4046 .4275 .025 |
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H3 .2994 .4063 .4186 .028 |
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H4 .0980 .1951 .4357 .024 |
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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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Paratacamite-(Mg) |
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Kampf A R, Sciberras M J, Leverett P, Williams P A, Malcherek T, Schluter J, |
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Welch M D, Dini M, Donoso A A M |
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Mineralogical Magazine 77 (2013) 3113-3124 |
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Paratacamite-(Mg), Cu3(Mg,Cu)Cl2(OH)6; a new substituted basic copper |
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chloride mineral from Camerones, Chile |
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Locality: Cuya village, Camarones Valley, Arica Province, Chile |
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_database_code_amcsd 0020447 |
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13.689 13.689 14.025 90 90 120 R-3 |
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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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Cu1 0 0 .5 .38 .0117 .0121 .0117 .011 .00605 0 0 |
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Mg1 0 0 .5 .6 .0117 .0121 .0117 .011 .00605 0 0 |
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Mn1 0 0 .5 .1 .0117 .0121 .0117 .011 .00605 0 0 |
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Ni1 0 0 .5 .1 .0117 .0121 .0117 .011 .00605 0 0 |
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Cu2 .5 .5 .5 .38 .0120 .0129 .0126 .0096 .0057 .0002 .0004 |
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Mg2 .5 .5 .5 .6 .0120 .0129 .0126 .0096 .0057 .0002 .0004 |
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Mn2 .5 .5 .5 .1 .0120 .0129 .0126 .0096 .0057 .0002 .0004 |
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Ni2 .5 .5 .5 .1 .0120 .0129 .0126 .0096 .0057 .0002 .0004 |
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Cu3 .4162 .3322 .3329 .0114 .0108 .0098 .0134 .0050 -.0011 -.0022 |
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Cu4 .4151 .5818 .3333 .0117 .0107 .0105 .0139 .0054 -.0011 .0012 |
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Cl1 0 0 .1941 .0160 .0166 .0160 .015 .0083 0 0 |
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Cl2 .5006 .5004 .1943 .0147 .0159 .0161 .0122 .0080 .0001 .0004 |
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O1 .5613 .6246 .3962 .014 .009 .010 .019 .003 -.001 -.004 |
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O2 .5625 .4353 .3958 .014 .012 .012 .017 .006 -.002 .002 |
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O3 .3699 .4341 .3940 .016 .012 .011 .021 .005 .004 .001 |
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O4 .0646 .1270 .3953 .014 .011 .013 .017 .006 -.001 -.006 |
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H1 .5988 .6911 .4306 .020 |
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H2 .5942 .4000 .4296 .020 |
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H3 .2927 .3970 .3964 .023 |
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H4 .0939 .1897 .4340 .021 |
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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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