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Carlfriesite |
 |
Effenberger H, Zemann J, Mayer H |
 |
American Mineralogist 63 (1978) 847-852 |
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Carlfriesite: crystal structure, revision of chemical formula, and synthesis |
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_database_code_amcsd 0000684 |
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12.576 5.662 9.994 90 115.56 90 C2/c |
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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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Te1 .71563 .58751 .85825 .001651 .006691 .002070 -.000023 .000875 -.000421 |
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Te2 0 0 0 .001031 .005186 .000895 -.000241 .000269 -.000010 |
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Ca 0 .4404 .25 .000660 .003509 .001353 0 .000073 0 |
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O1 .0804 .2183 .6616 .76 |
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O2 .0980 .2441 .1171 .83 |
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O3 .1043 .0928 .4068 .56 |
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O4 .6839 .1042 .4098 .67 |
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Krausite |
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Effenberger H, Pertlik F, Zemann J |
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American Mineralogist 71 (1986) 202-205 |
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Refinement of the crystal structure of krausite: a mineral with an |
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interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond |
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_database_code_amcsd 0001008 |
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7.920 5.146 9.014 90 102.76 90 P2_1/m |
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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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K .5746 .25 .2150 .004483 .018220 .005919 0 .000663 0 |
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Fe .0896 .25 .2278 .005196 .009346 .003849 0 .001068 0 |
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S1 .6653 .25 .6531 .005237 .009535 .005046 0 .000037 0 |
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O1 .7399 .25 .5191 .011229 .017465 .005790 0 .001693 0 |
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O2 .4794 .25 .6210 .004777 .023130 .010254 0 -.000920 0 |
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O3 .7287 .0179 .7499 .007710 .011518 .006760 .003962 .002393 .002100 |
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S2 .1554 .25 .8817 .004148 .007647 .003817 0 .001141 0 |
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O4 .0619 .25 .0062 .007458 .008591 .004108 0 .001878 0 |
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O5 .3414 .25 .9354 .003813 .023979 .007019 0 -.000258 0 |
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O6 .1014 .0167 .7861 .007207 .011612 .006178 -.002453 .003129 -.002542 |
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O7 .1035 .25 .4554 .011732 .016804 .005434 0 .000699 0 |
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H .145 .368 .488 .70 |
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Eglestonite |
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Mereiter K, Zemann J, Hewat A W |
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American Mineralogist 77 (1992) 839-842 |
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Eglestonite, [Hg2]3Cl3O2H: Confirmation of the chemical formula by neutron |
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powder diffraction |
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sample SX examined by single-crystal X-ray diffraction |
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_database_code_amcsd 0001529 |
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16.036 16.036 16.036 90 90 90 Ia-3d |
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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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Hg .17220 .01354 .00911 .001011 .002994 .002693 .000039 .000165 .000117 |
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Cl .125 .36416 .88584 1.96 |
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O .0446 .0446 .0446 1.13 |
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Eglestonite |
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Mereiter K, Zemann J, Hewat A W |
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American Mineralogist 77 (1992) 839-842 |
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Eglestonite, (Hg2)3Cl3O2H: confirmation of the chemical formula by neutron |
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powder diffraction |
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sample SN examined by powder neutron diffraction |
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_database_code_amcsd 0001530 |
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16.036 16.036 16.036 90 90 90 Ia-3d |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Hg .17229 .01331 .00910 .00087 .00294 .00254 -.00002 .00001 .00005 |
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Cl .125 .36352 .88648 1.50 |
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O .0449 .0449 .0449 1.12 |
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H .0069 .0069 .0069 .5 1.63 |
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Cordylite-(Ce) |
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Giester G, Ni Y, Jarosch D, Hughes J M, Ronsbo J G, Yang Z, Zemann J |
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American Mineralogist 83 (1998) 178-184 |
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Cordylite-(Ce): A crystal chemical investigation of material from four |
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localities, including type material |
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Sample: from Narssarssuk, Greenland, type sample, determined by the Vienna group |
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refinement based on F2 |
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_database_code_amcsd 0001963 |
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5.0905 5.0905 23.102 90 90 120 P6_3/mmc |
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atom x y z Uiso |
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Ba 0 0 0 .013 |
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Ce 1/3 2/3 .35352 .009 |
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Na 1/3 2/3 3/4 .007 |
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Ca 1/3 2/3 3/4 .007 |
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F 1/3 2/3 .25 .031 |
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C1 0 0 .6775 .009 |
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C2 2/3 1/3 .4333 .008 |
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O1 .1448 .2896 .6764 .013 |
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O2 .5205 .0410 .4348 .017 |
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Cordylite-(Ce) |
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Giester G, Ni Y, Jarosch D, Hughes J M, Ronsbo J G, Yang Z, Zemann J |
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American Mineralogist 83 (1998) 178-184 |
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Cordylite-(Ce): A crystal chemical investigation of material from four |
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localities, including type material |
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Sample: from Narssarssuk, Greenland, determined by the Vienna group, |
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refinement based on F2 |
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_database_code_amcsd 0001964 |
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5.1011 5.1011 23.096 90 90 120 P6_3/mmc |
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atom x y z Uiso |
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Ba 0 0 0 .016 |
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Ce 1/3 2/3 .35385 .012 |
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Na 1/3 2/3 3/4 .016 |
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F 1/3 2/3 .25 .038 |
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C1 0 0 .6780 .012 |
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C2 2/3 1/3 .4333 .014 |
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O1 .1448 .2896 .6763 .018 |
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O2 .5218 .0436 .4347 .022 |
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Cordylite-(Ce) |
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Giester G, Ni Y, Jarosch D, Hughes J M, Ronsbo J G, Yang Z, Zemann J |
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American Mineralogist 83 (1998) 178-184 |
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Cordylite-(Ce): A crystal chemical investigation of material from four |
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localities, including type material |
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Sample: from Narssarssuk, Greenland, determined by the Miami group, |
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refinement based on F |
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_database_code_amcsd 0001965 |
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5.09155 5.09155 23.070 90 90 120 P6_3/mmc |
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atom x y z Uiso |
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Ba 0 0 0 .024 |
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Ce 1/3 2/3 .35351 .0093 |
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Na 1/3 2/3 3/4 .020 |
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F 1/3 2/3 .25 .027 |
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C1 0 0 .6802 .012 |
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C2 2/3 1/3 .4326 .011 |
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O1 .1448 .2896 .6761 .014 |
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O2 .5210 .0420 .4350 .019 |
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| |
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Cordylite-(Ce) |
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Giester G, Ni Y, Jarosch D, Hughes J M, Ronsbo J G, Yang Z, Zemann J |
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American Mineralogist 83 (1998) 178-184 |
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Cordylite-(Ce): A crystal chemical investigation of material from four |
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localities, including type material |
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Sample: from Mont St. Hilaire, determined by the Vienna group, |
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refinement based on F2 |
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_database_code_amcsd 0001966 |
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5.097 5.097 23.075 90 90 120 P6_3/mmc |
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atom x y z Uiso |
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Ba 0 0 0 .013 |
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Ce 1/3 2/3 .35339 .010 |
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Na 1/3 2/3 3/4 .011 |
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F 1/3 2/3 .25 .034 |
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C1 0 0 .6783 .007 |
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C2 2/3 1/3 .4337 .017 |
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O1 .1452 .2904 .6758 .012 |
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O2 .5197 .0394 .4346 .016 |
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|
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| |
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Cordylite-(Ce) |
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Giester G, Ni Y, Jarosch D, Hughes J M, Ronsbo J G, Yang Z, Zemann J |
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American Mineralogist 83 (1998) 178-184 |
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Cordylite-(Ce): A crystal chemical investigation of material from four |
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localities, including type material |
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Sample: from Mont St. Hilaire, determined by the Miami group, |
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refinement based on F |
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_database_code_amcsd 0001967 |
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5.09335 5.09335 23.049 90 90 120 P6_3/mmc |
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atom x y z Uiso |
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Ba 0 0 0 .0114 |
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Ce 1/3 2/3 .35331 .0082 |
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Na 1/3 2/3 3/4 .016 |
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F 1/3 2/3 .25 .024 |
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C1 0 0 .6779 .012 |
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C2 2/3 1/3 .4340 .009 |
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O1 .1445 .2890 .6760 .016 |
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O2 .5217 .0434 .4352 .012 |
|
|
| Download AMC data (View Text File)
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| |
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Cordylite-(Ce) |
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Giester G, Ni Y, Jarosch D, Hughes J M, Ronsbo J G, Yang Z, Zemann J |
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American Mineralogist 83 (1998) 178-184 |
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Cordylite-(Ce): A crystal chemical investigation of material from four |
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localities, including type material |
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Sample: from Kola Pen., refinement based on F2 |
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_database_code_amcsd 0001968 |
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5.108 5.108 23.129 90 90 120 P6_3/mmc |
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atom x y z Uiso |
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Ba 0 0 0 .019 |
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Ce 1/3 2/3 .35452 .014 |
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Na 1/3 2/3 3/4 .022 |
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F 1/3 2/3 .25 .047 |
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C1 0 0 .6790 .016 |
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C2 2/3 1/3 .4335 .020 |
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O1 .1442 .2884 .6770 .020 |
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O2 .5214 .0428 .4351 .024 |
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| Download AMC data (View Text File)
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| |
|
Cordylite-(Ce) |
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Giester G, Ni Y, Jarosch D, Hughes J M, Ronsbo J G, Yang Z, Zemann J |
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American Mineralogist 83 (1998) 178-184 |
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Cordylite-(Ce): A crystal chemical investigation of material from four |
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localities, including type material |
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Sample: from Bayan Obo, refinement based on F2 |
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_database_code_amcsd 0001969 |
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5.109 5.109 23.289 90 90 120 P6_3/mmc |
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atom x y z Uiso |
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Ba 0 0 0 .031 |
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Ce 1/3 2/3 .35451 .021 |
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Na 1/3 2/3 3/4 .029 |
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F 1/3 2/3 .25 .066 |
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C1 0 0 .6778 .025 |
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C2 2/3 1/3 .4342 .030 |
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O1 .1441 .2882 .6762 .032 |
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O2 .5212 .0424 .4350 .043 |
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Mroseite |
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Fischer R, Pertlik F, Zemann J |
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The Canadian Mineralogist 13 (1975) 383-387 |
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The crystal structure of mroseite, CaTeO2(CO3) |
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_database_code_amcsd 0005119 |
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6.988 11.201 10.566 90 90 90 Pbca |
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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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Ca .48009 .17222 -.00906 .002135 .000729 .001512 -.000035 -.000125 .000082 |
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Te .09155 .01470 .13362 .005324 .002140 .002311 -.000157 .000284 -.000023 |
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C .2632 .2619 .2573 1.7 |
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O1 .3553 .3614 .2760 .6 |
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O2 .2283 .1962 .3503 1.2 |
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O3 .2158 .2285 .1398 .7 |
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O4 .5226 .3919 .0270 1.2 |
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O5 .1585 .4970 .0802 1.0 |
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|
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Mixite |
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Miletich R, Zemann J, Nowak M |
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Physics and Chemistry of Minerals 24 (1997) 411-422 |
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Reversible hydration in synthetic mixite, BiCu6(OH)6(AsO4)3.nH2O(n<=3): |
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hydration kinetics and crystal chemistry |
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Sample: H20 |
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_database_code_amcsd 0008026 |
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13.633 13.633 5.913 90 90 120 P6_3/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Bi 1/3 2/3 1/4 1.64 .00311 .00311 .01045 .001555 0 0 |
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Cu .41073 .09644 .49716 1.60 .00379 .00237 .00838 .00128 -.00041 .00006 |
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As .65647 .14974 1/4 1.33 .00257 .00239 .00889 .00126 0 0 |
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O1 .7991 .2138 1/4 1.63 .00143 .00411 .01185 -.00120 0 0 |
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O2 .6092 .0079 1/4 1.57 .00289 .00205 .00656 -.00016 0 0 |
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O3 .6045 .1787 .4816 1.56 .00299 .00281 .00944 .00127 .00004 -.00206 |
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OH4 .3699 -.0097 1/4 1.58 .00425 .00269 .00602 .00170 0 0 |
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OH5 .4427 .1970 3/4 1.52 .00494 .00241 .00493 .00216 0 0 |
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WatO6 .010 .179 1/4 2/12 2.6 |
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WatO7 .185 .068 .012 2/12 3.2 |
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WatO8 .159 .204 .104 1/12 1.9 |
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WatO9 .190 .113 .112 1/12 2.5 |
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WatO10 .175 .161 -.007 1/12 2.7 |
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|
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|
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Mixite |
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Miletich R, Zemann J, Nowak M |
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Physics and Chemistry of Minerals 24 (1997) 411-422 |
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Reversible hydration in synthetic mixite, BiCu6(OH)6(AsO4)3.nH2O(n<=3): |
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hydration kinetics and crystal chemistry |
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Sample: N2 |
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_database_code_amcsd 0008027 |
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13.631 13.631 5.905 90 90 120 P6_3/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Bi 1/3 2/3 1/4 1.30 .00246 .00246 .00833 .00123 0 0 |
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Cu .41039 .09640 .49746 1.23 .00309 .00183 .00629 .00114 -.00014 .00001 |
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As .65630 .14978 1/4 1.00 .00180 .00177 .00637 .00075 0 0 |
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O1 .8012 .2158 1/4 1.37 .00168 .00356 .00657 -.00093 0 0 |
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O2 .6082 .0075 1/4 1.57 .00442 .00227 .00856 -.00093 0 0 |
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O3 .6049 .1776 .4825 1.35 .00178 .00278 .00967 .00102 .00039 -.00135 |
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OH4 .3695 -.0057 1/4 1.26 .00352 .00225 .00654 .00191 0 0 |
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OH5 .4403 .1961 3/4 1.59 .00443 .00245 .00723 .00178 0 0 |
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WatO6 .021 .185 1/4 1/12 3.3 |
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WatO8 .168 .195 .083 1/12 3.0 |
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WatO9 .191 .118 .109 1/24 2.1 |
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|
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|
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Lorandite |
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Zemann A, Zemann J |
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Acta Crystallographica 12 (1959) 1002-1006 |
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Zur kenntnis der kristallstruktur von lorandit, TlAsS2 |
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_database_code_amcsd 0009237 |
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12.27 11.33 6.11 90 104.2 90 P2_1/a |
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atom x y z Biso |
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Tl1 .051 .313 .160 3.75 |
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Tl2 .101 .056 .732 3.75 |
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As1 .190 .820 .237 3.75 |
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As2 .151 .585 .554 3.75 |
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S1 .125 .320 .750 3.75 |
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S2 .150 .580 .200 3.75 |
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S3 .125 .790 .510 3.75 |
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S4 .200 .030 .200 3.75 |
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|
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|
| |
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Lithiophosphate |
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Zemann J |
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Acta Crystallographica 13 (1960) 863-867 |
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Die kristallstruktur von lithiumphosphat, Li3PO4 |
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Note: this is the quenchable high-temperature form |
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_database_code_amcsd 0009246 |
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6.12 10.53 4.93 90 90 90 Pmnb |
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atom x y z Biso |
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Li1 .495 .162 .304 1.1 |
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Li2 .75 .422 .196 1.1 |
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P .25 .4115 .308 .5 |
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O1 .042 .342 .205 .9 |
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O2 .25 .052 .295 .9 |
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O3 .75 .090 .125 .9 |
|
|
| Download AMC data (View Text File)
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|
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Cu2K(H3O2)(SO4)2 |
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Chevrier G, Giester G, Jarosch D, Zemann J |
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Acta Crystallographica C46 (1990) 175-177 |
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Neutron diffraction study of the hydrogen-bond system |
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in Cu2K(H3O2)(SO4)2 |
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_database_code_amcsd 0010091 |
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8.955 6.265 7.628 90 117.45 90 C2/m |
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atom x y z occ Biso |
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K 0 .5 .5 1.13 |
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Cu .25 .25 0 .63 |
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S .08005 0 .28776 .52 |
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O1 .18600 0 .18542 .85 |
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O2 .18462 0 .49968 1.10 |
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O3 -.02809 .19442 .22737 .84 |
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Oh .15621 .5 .07523 .68 |
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H1 .01876 .5 .01207 .5 1.63 |
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H2 .20284 .5 .21942 1.93 |
|
|
| Download AMC data (View Text File)
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Zabuyelite |
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Effenberger H, Zemann J |
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Zeitschrift fur Kristallographie 150 (1979) 133-138 |
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Verfeinerung der kristallstruktur des lithiumkarbonates, Li2CO3 |
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_database_code_amcsd 0010813 |
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8.3593 4.9725 6.1975 90 114.83 90 C2/c |
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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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Li .1965 .4484 .8344 .0053 .0139 .0111 .0007 .0034 .0011 |
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C 0 .0657 .25 .0035 .0094 .0051 0 .0019 0 |
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O1 0 .3213 .25 .0047 .0060 .0194 0 .0037 0 |
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O2 .1459 -.0635 .3127 .0037 .0097 .0102 .0016 .0024 .0010 |
|
|
| Download AMC data (View Text File)
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|
| |
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Norsethite |
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Effenberger H, Zemann J |
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Zeitschrift fur Kristallographie 171 (1985) 275-280 |
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Single crystal X-Ray investigation of norsethite, BaMg(CO3)2: |
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one more mineral with an aplanar carbonate group |
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Locality: synthetic |
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Sample: Model 1 |
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_database_code_amcsd 0010924 |
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5.022 5.022 16.770 90 90 120 R-3m |
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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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Ba 0 0 0 .0113 .0113 .0158 .00565 0 0 |
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Mg 0 0 .5 .0096 .0096 .013 .0048 0 0 |
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C 0 0 .2391 .0108 .0108 .013 .0054 0 0 |
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O .1463 -.1463 .2420 .043 .043 .024 .039 .002 -.002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Norsethite |
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Effenberger H, Zemann J |
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Zeitschrift fur Kristallographie 171 (1985) 275-280 |
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Single crystal X-Ray investigation of norsethite, BaMg(CO3)2: |
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one more mineral with an aplanar carbonate group |
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Locality: synthetic |
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Sample: Model 2 |
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_database_code_amcsd 0010925 |
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5.022 5.022 16.770 90 90 120 R32 |
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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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Ba 0 0 0 .0113 .0113 .0158 .00565 0 0 |
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Mg 0 0 .5 .0095 .0095 .013 .00475 0 0 |
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C 0 0 .2392 .0110 .0110 .012 .0055 0 0 |
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O .164 -.129 .2416 .035 .042 .025 .033 -.010 -.014 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Norsethite |
|
Effenberger H, Zemann J |
|
Zeitschrift fur Kristallographie 171 (1985) 275-280 |
|
Single crystal X-Ray investigation of norsethite, BaMg(CO3)2: |
|
one more mineral with an aplanar carbonate group |
|
Locality: synthetic |
|
Sample: Model 3 |
|
_database_code_amcsd 0010926 |
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5.022 5.022 16.770 90 90 120 R-3m |
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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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Ba 0 0 0 .0113 .0113 .0159 .00565 0 0 |
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Mg 0 0 .5 .0095 .0095 .014 .00475 0 0 |
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C 0 0 .2392 .0109 .0109 .013 .0054 0 0 |
|
O .174 -.118 .2416 .5 .025 .029 .025 .022 -.005 -.008 |
|
|
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|
| |
|
Natrochalcite |
|
Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 179 (1987) 431-442 |
|
The crystal structure of the natrochalcite-type compounds Me+Cu2(OH)(zO4)2*H2O |
|
[Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds |
|
Locality: synthetic |
|
_database_code_amcsd 0010968 |
|
8.809 6.187 7.509 90 118.74 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na 0 .5 .5 .0152 .0364 .0184 0 .0048 0 |
|
Cu .25 .25 0 .0060 .0062 .0083 .0004 .0026 -.0009 |
|
S .09107 0 .30151 .0055 .0070 .0051 0 .0022 0 |
|
O1 .1933 0 .192 .0142 .0134 .0145 0 .0109 0 |
|
O2 .2088 0 .5181 .0140 .0183 .0056 0 .0007 0 |
|
O3 -.0201 .1969 .2442 .0080 .0077 .0120 .0014 .0027 .0001 |
|
OH4 .1574 .5 .0750 .5 .0064 .0076 .0073 0 .0036 0 |
|
Wat4 .1574 .5 .0750 .5 .0064 .0076 .0073 0 .0036 0 |
|
|
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|
| |
|
RbCu2(OH)(SeO4)2(H2O) |
| |
Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 179 (1987) 431-442 |
|
The crystal structure of the natrochalcite-type compounds (Me+)Cu2(OH)(zO4)2*H2O |
|
[Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds |
|
Locality: synthetic |
|
_database_code_amcsd 0010969 |
|
9.246 6.483 7.940 90 116.11 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Rb 0 .5 .5 .0147 .0208 .0117 0 .0028 0 |
|
Cu .25 .25 0 .0099 .0111 .0139 .0000 .0031 -.0009 |
|
Se .07206 0 .27885 .0093 .0105 .0097 0 .0025 0 |
|
O1 .1880 0 .1697 .0180 .0173 .0194 0 .0127 0 |
|
O2 .1797 0 .5031 .0173 .0314 .0087 0 .0003 0 |
|
O3 -.0415 .2094 .2156 .0134 .0117 .0185 .0017 .0027 -.0019 |
|
OH4 .1557 .5 .0719 .5 .0156 .0132 .0176 0 .0075 0 |
|
Wat4 .1557 .5 .0719 .5 .0156 .0132 .0176 0 .0075 0 |
|
|
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|
| |
|
RbCu2(OH)(SO4)2(H2O) |
| |
Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 179 (1987) 431-442 |
|
The crystal structure of the natrochalcite-type compounds (Me+)Cu2(OH)(zO4)2*H2O |
|
[Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds |
|
Locality: synthetic |
|
_database_code_amcsd 0010970 |
|
9.005 6.305 7.802 90 116.22 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Rb 0 .5 .5 .0106 .0228 .0113 0 .0029 0 |
|
Cu .25 .25 0 .0071 .0095 .0148 .0004 .0037 -.0009 |
|
S .07277 0 .27646 .0070 .0106 .0099 0 .0031 0 |
|
O1 .1819 0 .1798 .0116 .0153 .0144 0 .0070 0 |
|
O2 .1695 0 .4819 .0130 .0252 .0112 0 .0027 0 |
|
O3 -.0344 .1931 .2155 .0098 .0104 .0178 .0011 .0033 -.0013 |
|
OH4 .1548 .5 .0732 .5 .0091 .0105 .0176 0 .0066 0 |
|
Wat4 .1548 .5 .0732 .5 .0091 .0105 .0176 0 .0066 0 |
|
|
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|
| |
|
KCu2(OH)(SeO4)2(H2O) |
| |
Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 179 (1987) 431-442 |
|
The crystal structure of the natrochalcite-type compounds (Me+)Cu2(OH)(zO4)2*H2O |
|
[Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds |
|
Locality: synthetic |
|
_database_code_amcsd 0010971 |
|
9.186 6.423 7.830 90 117.26 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 .5 .0131 .0182 .0121 0 .0041 0 |
|
Cu .25 .25 0 .0077 .0085 .0111 -.0001 .0029 -.0006 |
|
Se .07820 0 .28821 .0068 .0081 .0076 0 .0027 0 |
|
O1 .1901 0 .1736 .0140 .0134 .0154 0 .0102 0 |
|
O2 .1954 0 .5171 .0163 .0251 .0083 0 .0010 0 |
|
O3 -.0373 .2113 .2267 .0117 .0090 .0147 .0021 .0030 -.0011 |
|
Wat4 .1561 .5 .0722 .5 .0094 .0108 .0123 0 .0049 0 |
|
Oh4 .1561 .5 .0722 .5 .0094 .0108 .0123 0 .0049 0 |
|
H .173 .5 .177 .5 |
|
|
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|
| |
|
NaCu2(OH)(SeO4)2(H2O) |
| |
Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 179 (1987) 431-442 |
|
The crystal structure of the natrochalcite-type compounds (Me+)Cu2(OH)(zO4)2*H2O |
|
[Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds |
|
Locality: synthetic |
|
_database_code_amcsd 0010972 |
|
9.063 6.303 7.678 90 118.45 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na 0 .5 .5 .0197 .0262 .0251 0 .0097 0 |
|
Cu .25 .25 0 .0084 .0105 .0124 .0003 .0036 -.0005 |
|
Se .08666 0 .30139 .0075 .0106 .0097 0 .0035 0 |
|
O1 .1876 0 .1713 .0193 .0155 .0222 0 .0154 0 |
|
O2 .2254 0 .5313 .0179 .0251 .0106 0 .0006 0 |
|
O3 -.0329 .2143 .2478 .0105 .0129 .0159 .0020 .0034 -.0003 |
|
Wat4 .1559 .5 .0714 .5 .0097 .0128 .0121 0 .0055 0 |
|
Oh4 .1559 .5 .0714 .5 .0097 .0128 .0121 0 .0055 0 |
|
H .211 .5 .194 .5 |
|
|
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|
| |
|
KCu2(OH)(SO4)2(H2O) |
| |
Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 179 (1987) 431-442 |
|
The crystal structure of the natrochalcite-type compounds (Me+)Cu2(OH)(zO4)2*H2O |
|
[Me+ = Na,K,Rb; z = S,Se], with special reference to the hydrogen bonds |
|
Locality: synthetic |
|
_database_code_amcsd 0010973 |
|
8.955 6.265 7.628 90 117.45 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 .5 .5 .0096 .0203 .0106 0 .0029 0 |
|
Cu .25 .25 0 .0057 .0072 .0110 .0003 .0027 -.0010 |
|
S .08019 0 .28786 .0053 .0079 .0069 0 .0024 0 |
|
O1 .1862 0 .1851 .0099 .0137 .0124 0 .0074 0 |
|
O2 .1847 0 .5000 .0106 .0216 .0068 0 .0016 0 |
|
O3 -.0283 .1946 .2276 .0080 .0086 .0133 .0016 .0025 -.0008 |
|
Wat4 .1560 .5 .0746 .5 .0071 .0090 .0107 0 .0042 0 |
|
OH4 .1560 .5 .0746 .5 .0071 .0090 .0107 0 .0042 0 |
|
H .184 .5 .194 .5 |
|
|
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|
| |
|
Cerussite |
|
Chevrier G, Giester G, Heger G, Jarosch D, Wildner M, Zemann J |
|
Zeitschrift fur Kristallographie 199 (1992) 67-74 |
|
Neutron single-crystal refinement of cerussite, PbCO3, and comparison with other |
|
aragonite-type carbonates |
|
Locality: Pribram, Czech Republic |
|
_database_code_amcsd 0011016 |
|
5.179 8.492 6.141 90 90 90 Pmcn |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .25 .41702 .24560 .0115 .0101 .0110 0 0 .0001 |
|
C .25 .76221 .08718 .0098 .0107 .0087 0 0 .0000 |
|
O1 .25 .91299 .09649 .0206 .0116 .0183 0 0 .0028 |
|
O2 .46445 .68597 .08893 .0110 .0181 .0216 .0032 .0011 -.0033 |
|
|
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|
| |
|
Natrochalcite |
|
Chevrier G, Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 206 (1993) 7-14 |
|
Neutron refinements of NaCu2(H3O2)(SO4)2 and RbCu2(H3O2)(SeO4)2: |
|
Variation of the hydrogen bond system in the natrochalcite-type series |
|
Locality: synthetic |
|
_database_code_amcsd 0011040 |
|
8.809 6.187 7.509 90 118.74 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na 0 .5 .5 .0152 .0389 .0170 0 .0037 0 |
|
Cu .25 .25 0 .0053 .0052 .0072 .0003 .0021 -.0011 |
|
S .0909 0 .3013 .0048 .0059 .0035 0 .0012 0 |
|
O1 .1931 0 .1919 .0131 .0118 .0145 0 .0109 0 |
|
O2 .2091 0 .5177 .0137 .0163 .0048 0 -.0004 0 |
|
O3 -.0201 .1967 .2440 .0073 .0077 .0107 .0014 .0020 -.0002 |
|
Oh .1576 .5 .0754 .0056 .0069 .0076 0 .0033 0 |
|
H1 .0169 .5 .0069 .5 .0072 .0169 .0231 0 .0102 0 |
|
H2 .2070 .5 .2239 .0222 .0248 .0148 0 .0087 0 |
|
|
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|
| |
|
RbCu2(SO4)2(OH)(H2O) |
| |
Chevrier G, Giester G, Zemann J |
|
Zeitschrift fur Kristallographie 206 (1993) 7-14 |
|
Neutron refinements of NaCu2(H3O2)(SO4)2 and RbCu2(H3O2)(SeO4)2: |
|
Variation of the hydrogen bond system in the natrochalcite-type series |
|
Locality: synthetic |
|
_database_code_amcsd 0011041 |
|
9.246 6.483 7.940 90 116.11 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Rb1 0 .5 .5 .0128 .0179 .0099 0 .0030 0 |
|
Cu1 .25 .25 0 .0070 .0081 .0108 -.0002 .0028 -.0006 |
|
S1 .0720 0 .2789 .0066 .0077 .0074 0 .0025 0 |
|
O1 .1874 0 .1697 .0124 .0132 .0151 0 .0083 0 |
|
O2 .1801 0 .5029 .0157 .0272 .0085 0 .0017 0 |
|
O3 -.0413 .2093 .2161 .0113 .0091 .0139 .0019 .0023 -.0014 |
|
Oh .1565 .5 .0727 .0107 .0107 .0151 0 .0058 0 |
|
H1 .0277 .5 .0210 .5 .0221 .0258 .0324 0 .0165 0 |
|
H2 .1972 .5 .2089 .0339 .0327 .0224 0 .0135 0 |
|
|
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|
| |
|
Pharmacosiderite |
|
Zemann J |
| |
Experientia 3 (1947) 452-452 |
|
Uber die struktur des pharmakosiderits |
|
Note: the K atom could not be located |
|
_database_code_amcsd 0012642 |
|
7.94 7.94 7.94 90 90 90 P-43m |
|
atom x y z |
|
As .5 0 0 |
|
Fe .125 .125 .125 |
|
O1 .125 .125 .375 |
|
OH2 .875 .875 .875 |
|
Wat3 0 .5 .5 |
|
Wat4 .653 .653 .653 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Carlinite |
|
Giester G, Lengauer C L, Tillmanns E, Zemann J |
| |
Journal of Solid State Chemistry 168 (2002) 322-330 |
|
Tl2S: Re-determination of crystal structure and stereochemical discussion |
|
Locality: synthetic |
|
_database_code_amcsd 0014029 |
|
12.150 12.150 18.190 90 90 120 R3 |
|
atom x y z Uiso |
|
Tl1 .1257 .2030 -.0781 .0457 |
|
Tl2 .4685 .9065 -.0969 .0452 |
|
Tl3 .8065 .5719 -.0992 .0449 |
|
Tl4 .2407 .1060 .1046 .0451 |
|
Tl5 .5399 .7488 .0846 .0453 |
|
Tl6 .8712 .4124 .0850 .0457 |
|
S1 0 0 .0365 .047 |
|
S2 1/3 2/3 -.0255 .047 |
|
S3 2/3 1/3 -.0261 .048 |
|
S4 .0025 .6630 .0269 .041 |
|
S5 .9992 .3234 -.0200 .047 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Carlinite |
|
Giester G, Lengauer C L, Tillmanns E, Zemann J |
| |
Journal of Solid State Chemistry 168 (2002) 322-330 |
|
Tl2S: Re-determination of crystal structure and stereochemical discussion |
|
Sample: hypothetical idealized structure |
|
_database_code_amcsd 0014030 |
|
12.150 12.150 18.190 90 90 120 R3 |
|
atom x y z |
|
Tl1 1/9 2/9 -.0914 |
|
Tl2 4/9 8/9 -.0914 |
|
Tl3 7/9 5/9 -.0914 |
|
Tl4 2/9 1/9 .0914 |
|
Tl5 5/9 7/9 .0914 |
|
Tl6 8/9 4/9 .0914 |
|
S1 0 0 0 |
|
S2 1/3 2/3 0 |
|
S3 2/3 1/3 0 |
|
S4 0 2/3 0 |
|
S5 0 1/3 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Piypite |
|
Effenberger H, Zemann J |
|
Mineralogical Magazine 48 (1984) 541-546 |
|
The crystal structure of caratiite |
|
Locality: Mount Vesuvius, Naples, Italy |
|
_database_code_amcsd 0014478 |
|
13.60 13.60 4.98 90 90 90 I4 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K .1905 .1279 -.0379 1.92 .0019 .0030 .0222 .0002 .0005 .0015 |
|
Cu2+ .05627 .40789 0 1.12 .0015 .0015 .0116 .0002 -.0001 .0003 |
|
O 0 .5 .7572 1.11 .0017 .0016 .0093 -.0001 0 0 |
|
S .4426 .2347 -.0179 1.14 .0019 .0012 .0118 .0002 -.0003 .0008 |
|
O1 .4230 .2103 .2705 1.99 .0044 .0019 .0133 .0005 .0005 .0003 |
|
O2 .3807 .1706 -.1884 2.12 .0018 .0036 .0246 -.0001 .0005 -.0040 |
|
O3 .5456 .2157 -.0778 2.03 .0018 .0018 .0354 .0001 .0004 .0008 |
|
O4 .4158 .3369 -.0531 2.52 .0041 .0015 .0346 .0011 .0004 .0025 |
|
Cu1+Me 0 0 .4482 .5 2.85 .0045 .0045 .0188 0 0 0 |
|
Cl 0 0 -.0513 3.15 .0026 .0026 .0579 0 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bernardite |
|
Pasava J, Pertlik F, Stumpfl E F, Zemann J |
|
Mineralogical Magazine 53 (1989) 531-538 |
|
Bernardite, a new thallium arsenic sulphosalt from Allchar, |
|
Macedonia, with a determination of the crystal structure |
|
Locality: Allchar, Macedonia |
|
_database_code_amcsd 0014490 |
|
15.647 8.038 10.750 90 91.27 90 P2_1/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Tl .27798 .15448 .82965 .0433 .0308 .0353 -.0001 -.0012 -.0038 |
|
As1 .5531 .6694 .9003 .0329 .0336 .0279 .0165 .0050 .0049 |
|
As2 .0654 .4545 .8825 .0187 .0215 .0245 -.0004 .0016 -.0009 |
|
As3 .2626 .6342 .9401 .0238 .0176 .0236 -.0026 -.0015 .0006 |
|
As4 .5783 .1216 .8859 .0227 .0191 .0231 -.0025 -.0001 .0006 |
|
As5 .8894 .2148 .8626 .0255 .0234 .0225 -.0010 .0007 -.0005 |
|
S1 .4276 .1105 .3997 .0338 .0249 .0255 -.0017 -.0004 -.0053 |
|
S2 .5628 .1451 .0955 .0225 .0205 .0253 .0015 .0009 -.0014 |
|
S3 .3364 .1051 .0998 .0263 .0193 .0310 .0013 .0016 -.0010 |
|
S4 .0328 .1809 .8886 .0208 .0215 .0455 -.0018 .0026 .0005 |
|
S5 .1816 .4148 .0118 .0323 .0199 .0257 -.0058 -.0050 .0032 |
|
S6 .1320 .4494 .6979 .0453 .0305 .0279 .0152 .0122 .0066 |
|
S7 .8475 .3294 .5614 .0309 .0246 .0215 -.0030 .0010 -.0015 |
|
S8 .6860 .1778 .3639 .0272 .0239 .0214 .0066 -.0017 -.0028 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nabokoite |
|
Pertlik F, Zemann J |
| |
Mineralogy and Petrology 38 (1988) 291-298 |
|
The crystal structure of nabokoite, Cu7TeO4(SO4)5*KCl: |
|
The first example of a Te(IV)O4 pyramid with exactly tetragonal symmetry |
|
Locality: Mount Tolbachik, Kamchatka, USSR |
|
_database_code_amcsd 0014618 |
|
9.833 9.833 20.5910 90 90 90 *P4/ncc |
|
.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) |
|
Cu1 .4857 .2738 .8952 .0137 .0084 .0150 .0007 .0031 -.003 |
|
Cu2 .25 .25 .6985 .0077 .0077 .0359 0 0 0 |
|
Cu3 0 0 0 .0148 .0128 .0094 -.0058 .0026 -.0009 |
|
Te1 .25 0.25 .9960 .0165 .0165 .0373 0 0 0 |
|
S1 .5681 .9937 .8525 .0115 .0101 .0133 .0012 .0016 -.0006 |
|
S2 .75 .25 0 .0132 .0132 .0005 0 0 0 |
|
O1 .4255 .9544 .8381 .0092 .0170 .0228 -.0042 -.0012 -.0087 |
|
O2 .6624 .9297 .8089 .0156 .0115 .0174 .0009 .0038 -.0023 |
|
O3 .5844 .1421 .8437 .0174 .0128 .0103 .0005 .0086 0.0028 |
|
O4 .6024 .9560 .9202 .0115 .0224 .0130 .0019 -.0018 -.0012 |
|
O5 .6545 .3294 .9601 .0183 .0170 .0134 .0010 -.0090 0.0076 |
|
O6 .3655 .3912 .9499 .0095 .0083 .0111 -.0029 -.0007 -.0005 |
|
K .75 .25 .75 .0923 .0923 .0127 -.0802 0 0 |
|
Cl .25 .25 .8225 .0233 .0233 .0084 0 0 0 |
|
|
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|
| |
|
Yafsoanite |
|
Jarosch D, Zemann J |
| |
Mineralogy and Petrology 40 (1989) 111-116 |
|
Yafsoanite: a garnet type calcium-tellurium(VI)-zinc oxide |
|
Locality: Aldan, USSR |
|
_database_code_amcsd 0014623 |
|
12.632 12.632 12.632 90 90 90 Ia3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 .25 .125 .024 .024 .017 .024 0 0 |
|
Te 0 0 0 .0181 .0181 .0181 .005 .005 .005 |
|
Zn 0 .25 .375 .029 .029 .036 0 0 0 |
|
O -.0258 .0479 .1426 .019 .019 .017 .001 .004 .002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Butschliite |
|
Knobloch D, Pertlik F, Zemann J |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1980 (1980) 230-236 |
|
Crystal structure refinements of buetschliite and eitelite: |
|
a contribution to the stereochemistry of trigonal carbonate minerals |
|
Note: synthetic |
|
_database_code_amcsd 0014764 |
|
5.387 5.387 18.16 90 90 120 R-3m |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 0 .20909 .0125 .0125 .0016 .00625 0 0 |
|
Ca 0 0 0 .0103 .0103 .0007 .00515 0 0 |
|
C 0 0 .58945 .0173 .0173 .0001 .00865 0 0 |
|
O .13763 -.13763 .58736 .0146 .0146 .0019 .0098 -.0001 .0001 |
|
|
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Eitelite |
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Knobloch D, Pertlik F, Zemann J |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1980 (1980) 230-236 |
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Crystal structure refinements of buetschliite and eitelite: |
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a contribution to the stereochemistry of trigonal carbonate minerals |
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Note: synthetic |
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_database_code_amcsd 0014765 |
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4.946 4.946 16.422 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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Na 0 0 .20144 .0168 .0168 .0019 .0084 0 0 |
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Mg 0 0 0 .0098 .0098 .0006 .0049 0 0 |
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C 0 0 .59049 .0091 .0091 .0005 .00455 0 0 |
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O .21004 .91957 .58941 .0145 .0187 .0013 .0108 .0007 .0012 |
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Nordenskioldine |
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Effenberger H, Zemann J |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 111-114 |
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The detailed crystal structure of nordenskioeldine, CaSn(BO3)2 |
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Locality: Stiepelman mine, SW Africa |
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_database_code_amcsd 0014799 |
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4.858 4.858 16.0800 90 90 120 R-3 |
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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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Ca 0 0 0 .0067 .0067 .0061 .00335 0 0 |
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Sn 0 0 .5 .0034 .0034 .0046 .0017 0 0 |
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B 0 0 .2395 .0050 .0050 .0059 .0025 0 0 |
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O .2663 -.0313 .2417 .0059 .0073 .0091 .0044 -.0013 -.0032 |
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Pharmacosiderite |
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Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 1 (1948) 1-13 |
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Formel und strukturtyp des pharmakosiderits |
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Note: the K atom could not be located |
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Locality: Cornwall, England |
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_database_code_amcsd 0015629 |
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7.91 7.91 7.91 90 90 90 P-43m |
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atom x y z |
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As .5 0 0 |
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Fe .131 .131 .131 |
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O1 .125 .125 .375 |
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OH2 .875 .875 .875 |
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Wat3 0 .5 .5 |
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Wat4 .653 .653 .653 |
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Pharmacoalumite |
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Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 1 (1948) 1-13 |
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Formel und strukturtyp des pharmakosiderits |
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_database_code_amcsd 0015630 |
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7.72 7.72 7.72 90 90 90 P-43m |
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atom x y z occ |
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K .5 .5 .5 |
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Al .125 .125 .125 |
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As .5 0 0 |
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O1 .129 .129 .371 |
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Wat2 .875 .875 .873 1/3 |
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Wat3 0 .5 .5 |
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OH4 .689 .689 .689 |
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Schafarzikite |
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Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 2 (1951) 166-175 |
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Formel und kristallstruktur des schafarzikits |
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Locality: Pernek, Slovakia - 30 km north of Bratislava |
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_database_code_amcsd 0015631 |
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8.59 8.59 5.92 90 90 90 P4_2/mbc |
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atom x y z |
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Fe 0 .5 .25 |
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Sb .175 .167 0 |
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O1 .669 .169 .25 |
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O2 .114 .614 0 |
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Trippkeite |
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Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 2 (1951) 417-423 |
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Formel und kristallstruktur des trippkeits |
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Note: coordinates of Cu and As corrected per Pertlik, 1975 |
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Locality: Copiapo, Chile |
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_database_code_amcsd 0015632 |
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8.59 8.59 5.56 90 90 90 P4_2/mbc |
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atom x y z |
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Cu 0 .5 .25 |
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As .20 .16 0 |
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O1 .69 .19 .25 |
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O2 .11 .61 0 |
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Polyhalite |
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Schlatti M, Sahl K, Zemann A, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 14 (1970) 75-86 |
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Die kristallstruktur des polyhalits, K2Ca2Mg(SO4)4(H2O)2 |
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_database_code_amcsd 0015636 |
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11.69 16.330 7.60 91.6 90.0 91.9 F-1 |
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atom x y z Biso |
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K .13189 .28615 .63004 1.30 |
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Ca .11914 .37120 .12619 .80 |
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Mg 0 0 0 .75 |
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S1 .12582 .07054 .63225 .65 |
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S2 .12061 .17896 .11415 .68 |
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O1 .02782 .12014 .59472 1.50 |
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O2 .22760 .12428 .66306 1.04 |
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O3 .10304 .01950 .78843 1.13 |
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O4 .14787 .01101 .48555 1.35 |
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O5 .13167 .22955 .27763 1.35 |
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O6 .09617 .23414 .96862 1.34 |
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O7 .02245 .11814 .13130 1.23 |
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O8 .22550 .13457 .08081 1.13 |
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Wat9 .13515 .45748 .63492 1.06 |
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Covellite |
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Kalbskopf R, Pertlik F, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 22 (1975) 242-249 |
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Verfeinerung der kristallstruktur des covellins, CuS, mit einkristalldaten |
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_database_code_amcsd 0015657 |
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3.796 3.796 16.360 90 90 120 P6_3/mmc |
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atom x y z Biso |
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Cu 1/3 2/3 .75 1.98 |
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Cu 1/3 2/3 .1073 1.16 |
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S 1/3 2/3 .25 1.42 |
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S 0 0 .0622 .85 |
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Eglestonite |
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Mereiter K, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 23 (1976) 105-115 |
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Neubearbeitung des quecksilberminerals eglestonit: |
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kristallstruktur, chemische zusammensetzung und synthese |
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Note: Synthetic sample. |
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_database_code_amcsd 0015660 |
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16.036 16.036 16.036 90 90 90 Ia-3d |
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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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Hg .17208 .01365 .00908 2.28 .00104 .00299 .00280 -.00001 .00010 .00025 |
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Cl .125 .36297 -.11297 1.60 |
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O .0466 .0466 .0466 1.80 |
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Ankerite |
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Beran A, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 24 (1977) 279-286 |
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Refinement and comparison of the crystal structures of a dolomite and of an Fe-rich ankerite |
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Locality: Erzberg, Etage Dreikonig, Styria, Austria |
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_database_code_amcsd 0015665 |
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4.830 4.830 16.167 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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Ca 0 0 0 .01075 .01075 .00051 .005375 0 0 |
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Fe 0 0 .5 .63 .00750 .00750 .00056 .00375 0 0 |
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Mg 0 0 .5 .27 .00750 .00750 .00056 .00375 0 0 |
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Ca 0 0 .5 .05 .00750 .00750 .00056 .00375 0 0 |
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Mn 0 0 .5 .05 .00750 .00750 .00056 .00375 0 0 |
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C 0 0 .2442 .00913 .00913 .00027 .004565 0 0 |
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O .2506 -.0283 .2449 .01091 .01539 .00127 .00869 -.00083 -.00101 |
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Dolomite |
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Beran A, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 24 (1977) 279-286 |
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Refinement and comparison of the crystal structures of a dolomite and of an Fe-rich ankerite |
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Locality: Oberdorf, Styria, Austria |
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_database_code_amcsd 0015666 |
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4.812 4.812 16.020 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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Ca 0 0 0 .00877 .00877 .00043 .004385 0 0 |
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Mg 0 0 .5 .94 .00453 .00453 .00020 .002265 0 0 |
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Fe 0 0 .5 .05 .00453 .00453 .00020 .002265 0 0 |
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Mn 0 0 .5 .01 .00453 .00453 .00020 .002265 0 0 |
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C 0 0 .2429 .00664 .00664 .00043 .00332 0 0 |
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O .2485 -.0343 .2439 .00906 .01297 .00090 .00722 -.00065 -.00088 |
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Tunisite |
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Effenberger H, Kluger F, Pertlik F, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 28 (1981) 65-77 |
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Tunisit: kristallstruktur und revision der chemischen formel |
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_database_code_amcsd 0015681 |
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11.1983 11.1983 6.5637 90 90 90 *P4/nmm |
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.25 -.25 0 |
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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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Na .25 .25 .93704 2.55 .00328 .00328 .02514 0 0 0 |
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Ca 0 0 0 2.56 .00579 .00579 .01065 .00464 -.00604 -.00604 |
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Al .40479 -.40479 .5 .52 .00097 .00097 .00342 .00000 -.00002 -.00002 |
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C .25 .51396 .15653 .67 .00126 .00135 .00398 0 0 .00022 |
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O_c3 .46093 .64970 .75908 .90 .00266 .00116 .00449 -.00014 -.00084 -.00009 |
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O_c4 .25 .46534 .98187 1.26 .00292 .00340 .00339 0 0 -.00142 |
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O_h1 .25 .90696 .59918 .74 .00123 .00221 .00274 0 0 -.00041 |
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O_h2 .43878 .43878 .60715 .77 .00118 .00118 .00645 -.00014 .00009 .00009 |
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H1 .25 .934 .720 .77 |
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H2 .391 .391 .577 2.21 |
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Cl .25 .25 .46863 2.46 .00201 .00201 .03084 0 0 0 |
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Machatschkiite |
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Effenberger H, Mereiter K, Pimminger M, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 30 (1982) 145-155 |
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Machatschkiite: Crystal structure and revision of the chemical formula |
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Locality: "Grube Anton" Heubachtal, Schiltach, Black Forest, Germany |
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_database_code_amcsd 0015688 |
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15.127 15.127 22.4710 90 90 120 R3c |
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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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Ca1 .8711 .3078 .6629 1.28 .00203 .00153 .00071 .00094 .00001 .00011 |
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Ca2 .5166 .7141 .8303 1.15 .00221 .00135 .00058 .00110 -.00004 -.00002 |
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As1 .5494 .9642 .876 .78 .00106 .00104 .00048 .00061 .00001 -.00011 |
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As2 1/3 2/3 .7053 .91 |
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PX 1/3 2/3 .9128 .60 |
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O11 .5911 .8790 .8732 1.4 |
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O12 .5231 .9885 .9443 1.2 |
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OH13 .6580 .0725 .8512 1.4 |
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O14 .4575 .9351 .8264 1.4 |
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O21 1/3 2/3 .6320 2.6 |
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O22 .4537 .7079 .7307 1.0 |
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O31 1/3 2/3 .8431 .90 |
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O32 .4265 .6614 .9308 1.4 |
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Wat1 .9315 .4898 .6548 1.5 |
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Wat2 .8963 .3733 .7649 2.5 |
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Wat3 .9676 .3690 .5700 1.4 |
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Wat4 .7173 .2146 .7219 1.8 |
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Wat5 .8683 .2916 .8892 1.9 |
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Scotlandite |
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Pertlik F, Zemann J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 34 (1985) 289-295 |
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The crystal structure of scotlandite, PbSO3 |
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Locality: Susanna mine, Leadhills, Lanarkshire, Scotland |
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_database_code_amcsd 0015703 |
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4.505 5.333 6.405 90 106.24 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 .6458 .25 .2806 .0107 .0178 .0199 0 .0040 0 |
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S .0857 .75 .1756 .010 .014 .016 0 .002 0 |
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O1 .7408 .75 .1409 .006 .016 .031 0 .003 0 |
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O2 .1996 .5270 .3269 .016 .022 .013 .001 .004 -.002 |
|
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|
| |
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