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Clinoferrosilite |
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Sueno S, Kimata M, Prewitt C T |
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American Mineralogist 69 (1984) 264-269 |
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The crystal structure of high clinoferrosilicate |
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T = 1050 C |
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_database_code_amcsd 0000936 |
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9.928 9.179 5.338 90 110.20 90 C2/c |
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atom x y z Biso |
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Fe1 0 .9014 .25 2.03 |
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Fe2 0 .2625 .25 2.84 |
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Si .2962 .0852 .2708 1.90 |
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O1 .1241 .0903 .1587 3.28 |
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O2 .3747 .2398 .3616 2.23 |
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O3 .3589 .0134 .0445 2.40 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
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Alpha-decay damage in titanite |
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sample M28658 natural from Maevatanana, Malagasy Republic |
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_database_code_amcsd 0001353 |
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6.549 8.695 7.060 90 113.87 90 C2/c |
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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 .1677 .75 .0072 .0071 .0254 0 -.0005 0 |
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Ti 0 .5 0 .0047 .0081 .0178 -.0002 .0017 .0045 |
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Si 0 .1828 .25 .0042 .0059 .0070 0 .0019 0 |
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O1 0 .5714 .25 .0118 .0083 .0082 0 .0055 0 |
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O2 .1855 .0663 .4102 .0057 .0090 .0110 .0007 .0020 .0017 |
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O3 .1025 .2893 .1185 .0068 .0088 .0098 .0001 .0037 .0008 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
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Alpha-decay damage in titanite |
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sample M28658 annealed at 1090 C, from Maevatanana, Malagasy Republic |
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_database_code_amcsd 0001354 |
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6.539 8.692 7.037 90 113.79 90 C2/c |
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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 .1681 .75 .0070 .0055 .0233 0 -.0010 0 |
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Ti 0 .5 0 .0048 .0059 .0145 .0001 .0018 .0047 |
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Si 0 .1830 .25 .0046 .0034 .0055 0 .0017 0 |
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O1 0 .5706 .25 .0145 .0071 .0058 0 .0056 0 |
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O2 .1854 .0666 .4107 .0065 .0071 .0099 .0005 .0015 .0010 |
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O3 .1024 .2896 .1177 .0064 .0064 .0074 .0022 .0031 .0033 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
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Alpha-decay damage in titanite |
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sample E2312 natural, from Sebastapol Twp., Ontario |
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_database_code_amcsd 0001355 |
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6.554 8.708 7.069 90 113.93 90 C2/c |
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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 .1675 .75 .0090 .0072 .0309 0 -.0013 0 |
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Ti 0 .5 0 .0072 .0087 .0174 .0041 .0025 .0000 |
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Si 0 .1830 .25 .0065 .0064 .0078 0 .0025 0 |
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O1 0 .5719 .25 .0127 .0081 .0087 0 .0047 0 |
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O2 .1855 .0665 .4104 .0082 .0107 .0126 .0018 .0015 .0006 |
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O3 .1027 .2897 .1186 .0098 .0093 .0128 .0018 .0052 .0009 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
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Alpha-decay damage in titanite |
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sample E2312 annealed at 1090 C, from Sebastapol Twp., Ontario |
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_database_code_amcsd 0001356 |
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6.547 8.695 7.059 90 113.94 90 C2/c |
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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 .1673 .75 .0076 .0061 .0269 0 -.0005 0 |
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Ti 0 .5 0 .0047 .0064 .0152 .0044 .0021 -.0001 |
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Si 0 .1832 .25 .0052 .0050 .0069 0 .0024 0 |
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O1 0 .5717 .25 .0102 .0056 .0072 0 .0049 0 |
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O2 .1857 .0665 .4108 .0070 .0071 .0112 .0012 .0024 .0005 |
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O3 .1030 .2896 .1188 .0076 .0065 .0094 .0015 .0039 .0008 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
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Alpha-decay damage in titanite |
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sample M28173 natural, from Gjerstad, Norway |
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_database_code_amcsd 0001357 |
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6.564 8.719 7.057 90 113.79 90 C2/c |
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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 .1686 .75 .0105 .0086 .0336 0 -.0022 0 |
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Ti 0 .5 0 .0105 .0123 .0200 .0036 .0036 .0004 |
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Si 0 .1827 .25 .0094 .0084 .0102 0 .0036 0 |
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O1 0 .5717 .25 .0163 .0124 .0138 0 .0057 0 |
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O2 .1851 .0660 .4103 .0117 .0149 .0170 .0019 .0024 -.0004 |
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O3 .1033 .2895 .1188 .0130 .0130 .0169 .0022 .0060 .0016 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
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Alpha-decay damage in titanite |
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sample M28173 annealed at 1090 C, from Gjerstad, Norway |
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_database_code_amcsd 0001358 |
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6.538 8.699 7.044 90 113.76 90 C2/c |
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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 .1678 .75 .0061 .0058 .0240 0 -.0018 0 |
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Ti 0 .5 0 .0055 .0076 .0134 .0036 .0018 -.0001 |
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Si 0 .1828 .25 .0060 .0058 .0071 0 .0022 0 |
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O1 0 .5727 .25 .0111 .0089 .0065 0 .0035 0 |
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O2 .1850 .0658 .4113 .0084 .0105 .0170 .0021 .0025 .0011 |
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O3 .1035 .2892 .1187 .0104 .0084 .0169 .0027 .0059 .0010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
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Alpha-decay damage in titanite |
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sample from Cardiff U Mine, Ontario, natural |
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_database_code_amcsd 0001359 |
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6.607 8.775 7.110 90 114.08 90 C2/c |
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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 .1687 .75 .0173 .0165 .0566 0 -.0041 0 |
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Ti 0 .5 0 .0202 .0245 .0405 .0049 .0056 .0015 |
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Si 0 .1835 .25 .0171 .0190 .0241 0 .0049 0 |
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O1 0 .5709 .25 .0227 .0218 .0283 0 .0061 0 |
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O2 .1859 .0664 .4094 .0217 .0274 .0316 .0026 .0039 -.0007 |
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O3 .1019 .2904 .1194 .0198 .0257 .0322 .0031 .0079 .0033 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
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Titanite |
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Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R, |
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Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S, |
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Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
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American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
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sample from Cardiff U Mine, Ontario, annealed at 1090 C |
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_database_code_amcsd 0001360 |
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6.530 8.677 7.048 90 113.91 90 C2/c |
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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 .1669 .75 .0016 .0001 .0194 0 -.0033 0 |
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Ti 0 .5 0 .0039 .0053 .0144 -.0001 .0018 .0049 |
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Si 0 .1835 .25 .0023 .0010 .0024 0 .0016 0 |
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O1 0 .5725 .25 .0070 .0018 .0001 0 .0000 0 |
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O2 .1877 .0668 .4115 .0007 .0054 .0065 -.0009 .0000 .0010 |
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O3 .1034 .2904 .1186 .0032 .0019 .0059 .0012 .0023 .0015 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Milarite |
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Hawthorne F C, Kimata M, Cerny P, Ball N A, Rossman G R, Grice J D |
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American Mineralogist 76 (1991) 1836-1856 |
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The crystal chemistry of the milarite-group minerals |
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sample #25 from Guanajuato |
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Note: U(1,2) of WatB/NaB changed to match symmetry constraints |
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_database_code_amcsd 0001415 |
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10.410 10.410 13.845 90 90 120 P6/mcc |
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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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CaA 1/3 2/3 .2437 .5 .0189 |
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NaB 1/3 2/3 .0404 .047 0.0685 0.0685 0.0695 .03425 0 0 |
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WatB 1/3 2/3 .0404 .167 0.0685 0.0685 0.0695 .03425 0 0 |
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KC 0 0 .25 0.0206 0.0206 0.0204 0.0103 0 0 |
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Si1 .08239 .33642 .11217 0.0100 0.0117 0.0067 0.0053 -.0005 -.0008 |
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Al2 0 .5 .25 .27 0.0110 0.0101 0.0074 0.0055 0 0 |
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Be2 0 .5 .25 .73 0.0110 0.0101 0.0074 0.0055 0 0 |
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O1 .0954 .3835 0 0.0290 0.0222 0.0071 0.0128 0 0 |
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O2 .1957 .2761 .1342 0.0178 0.0244 0.0160 0.0146 -.0017 -.0029 |
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O3 .1160 .4730 .1804 0.0145 0.0138 0.0104 0.0074 -.0003 -.0028 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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Milarite |
|
Hawthorne F C, Kimata M, Cerny P, Ball N A, Rossman G R, Grice J D |
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American Mineralogist 76 (1991) 1836-1856 |
|
The crystal chemistry of the milarite-group minerals |
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sample #33 from Tittling |
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Note: U(1,2) of WatB/NaB/KC changed to match symmetry constraints |
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_database_code_amcsd 0001416 |
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10.404 10.404 13.825 90 90 120 P6/mcc |
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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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CaA 1/3 2/3 .2410 .492 .0154 |
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YA 1/3 2/3 .2410 .008 .0154 |
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NaB 1/3 2/3 .0349 .060 0.0427 0.0427 0.0900 .02135 0 0 |
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WatB 1/3 2/3 .0349 .180 0.0427 0.0427 0.0900 .02135 0 0 |
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KC 0 0 .25 0.0183 0.0183 0.0204 .00915 0 0 |
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Si1 .08168 .33625 .11257 0.0087 0.0103 0.0073 0.0047 -.0003 -.0007 |
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Al2 0 .5 .25 .243 0.0098 0.0093 0.0081 0.0049 0 0 |
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Be2 0 .5 .25 .757 0.0098 0.0093 0.0081 0.0049 0 0 |
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O1 .0946 .3830 0 0.0298 0.0208 0.0068 0.0129 0 0 |
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O2 .1951 .2759 .1340 0.0169 0.0230 0.0162 0.0145 -.0022 -.0024 |
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O3 .1154 .4729 .1804 0.0131 0.0125 0.0112 0.0070 -.0006 -.0024 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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Milarite |
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Hawthorne F C, Kimata M, Cerny P, Ball N A, Rossman G R, Grice J D |
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American Mineralogist 76 (1991) 1836-1856 |
|
The crystal chemistry of the milarite-group minerals |
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sample #35 from east Siberia |
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Note: U(1,2) of WatB/NaB changed to match symmetry constraints |
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_database_code_amcsd 0001417 |
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10.415 10.415 13.763 90 90 120 P6/mcc |
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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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CaA 1/3 2/3 .2372 .5 .0159 |
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WatB 1/3 2/3 .0250 .230 0.0361 0.0361 0.1214 .01805 0 0 |
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NaB 1/3 2/3 .0250 .112 0.0361 0.0361 0.1214 .01805 0 0 |
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KC 0 0 .25 0.0186 0.0186 0.0196 0.0093 0 0 |
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Si1 .07988 .33542 .11324 0.0095 0.0112 0.0069 0.0052 -.0006 -.0011 |
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Al2 0 .5 .25 .18 0.0080 0.0079 0.0083 0.0040 0 0 |
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Be2 0 .5 .25 .82 0.0080 0.0079 0.0083 0.0040 0 0 |
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O1 .0929 .3822 0 0.0332 0.0234 0.0073 0.0146 0 0 |
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O2 .1939 .2758 .1347 0.0190 0.0256 0.0172 0.0159 -.0033 -.0045 |
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O3 .1142 .4727 .1807 0.0157 0.0132 0.0112 0.0082 -.0002 -.0030 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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Milarite |
|
Hawthorne F C, Kimata M, Cerny P, Ball N A, Rossman G R, Grice J D |
|
American Mineralogist 76 (1991) 1836-1856 |
|
The crystal chemistry of the milarite-group minerals |
|
sample #30 from Rossing |
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_database_code_amcsd 0001418 |
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10.396 10.396 13.781 90 90 120 P6/mcc |
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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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CaA 1/3 2/3 .2390 .5 .0141 |
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WatB 1/3 2/3 .0298 .235 0.0548 0.0548 0.0927 0.0274 0 0 |
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NaB 1/3 2/3 .0298 .087 0.0548 0.0548 0.0927 0.0274 0 0 |
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KC 0 0 .25 0.0172 0.0172 0.0207 0.0086 0 0 |
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Si1 .0811 .3363 .1127 0.0075 0.0095 0.0074 0.0043 -.0005 -.0011 |
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Al2 0 .5 .25 .217 0.0094 0.0048 0.0093 0.0047 0 0 |
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Be2 0 .5 .25 .783 0.0094 0.0048 0.0093 0.0047 0 0 |
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O1 .0940 .3837 0 0.0330 0.0225 0.0067 0.0155 0 0 |
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O2 .1949 .2759 .1342 0.0159 0.0235 0.0188 0.0146 -.0034 -.0046 |
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O3 .1147 .4733 .1809 0.0120 0.0110 0.0098 0.0060 -.0006 -.0023 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Milarite |
|
Hawthorne F C, Kimata M, Cerny P, Ball N A, Rossman G R, Grice J D |
|
American Mineralogist 76 (1991) 1836-1856 |
|
The crystal chemistry of the milarite-group minerals |
|
sample #36 from Jaguaracu |
|
_database_code_amcsd 0001419 |
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10.342 10.342 13.777 90 90 120 P6/mcc |
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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) |
|
CaA 1/3 2/3 .23572 .383 .0046 |
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YA 1/3 2/3 .23572 .117 .0046 |
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NaB 1/3 2/3 .0499 .012 0.0578 0.0578 0.0649 0.0289 0 0 |
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KC 0 0 .25 0.0182 0.0182 0.0216 0.0091 0 0 |
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Si1 .08132 .33844 .11249 0.0077 0.0107 0.0078 0.0047 -.0004 -.0013 |
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Al2 0 .5 .25 .160 0.0104 0.0105 0.0083 0.0052 0 0 |
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Be3 0 .5 .25 .840 0.0104 0.0105 0.0083 0.0052 0 0 |
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O1 .0946 .3873 0 0.0319 0.0206 0.0080 0.0123 0 0 |
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O2 .1959 .2779 .1333 0.0168 0.0244 0.0197 0.0154 -.0036 -.0052 |
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O3 .1158 .4751 .1821 0.0118 0.0129 0.0113 0.0065 0.0005 -.0028 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Milarite |
|
Hawthorne F C, Kimata M, Cerny P, Ball N A, Rossman G R, Grice J D |
|
American Mineralogist 76 (1991) 1836-1856 |
|
The crystal chemistry of the milarite-group minerals |
|
sample #37 from Strange Lake |
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_database_code_amcsd 0001420 |
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10.340 10.340 13.758 90 90 120 P6/mcc |
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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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CaA 1/3 2/3 .2314 .345 .0084 |
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YA 1/3 2/3 .2314 .155 .0084 |
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NaB 1/3 2/3 .050 .005 0.0238 0.0238 0.0327 0.0119 0 0 |
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KC 0 0 .25 0.0172 0.0172 0.0197 0.0086 0 0 |
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Si1 .08085 .3380 .11262 0.0069 0.0095 0.0051 0.0041 -.0002 -.0011 |
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Al2 0 .5 .25 .12 0.0058 0.0048 0.0032 0.0029 0 0 |
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Be2 0 .5 .25 .88 0.0058 0.0048 0.0032 0.0029 0 0 |
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O1 .0941 .3872 0 0.0315 0.0203 0.0042 0.0129 0 0 |
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O2 .1959 .2776 .1327 0.0156 0.0234 0.0175 0.0157 -.0037 -.0044 |
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O3 .1155 .4747 .1822 0.0108 0.0112 0.0088 0.0069 -.0002 -.0027 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Spangolite |
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Hawthorne F C, Kimata M, Eby R K |
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American Mineralogist 78 (1993) 649-652 |
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The crystal structure of spangolite, a complex copper sulfate sheet mineral |
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_database_code_amcsd 0001585 |
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8.254 8.254 14.354 90 90 120 P31c |
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atom x y z occ Uiso |
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Cu1 .0915 .4649 0 .0147 |
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Cu2 .7979 .0405 -.0132 .0137 |
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S 0 0 -.2246 .0283 |
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Cl 1/3 2/3 .1495 .0346 |
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Al 2/3 1/3 -.0143 .0122 |
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O1 .1835 .0346 -.2593 .0570 |
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O2 0 0 -.1217 .0212 |
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Oh3 .8086 .2492 -.0830 .0150 |
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Oh4 .5283 .4121 .0584 .0143 |
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Oh5 .2962 .4517 -.0618 .0158 |
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Oh6 .0364 .2176 .0484 .0140 |
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OH7A .552 .0071 .255 .5 .0471 |
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OH7B .644 .0970 .250 .5 .0471 |
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H3 .81 .25 .85 .012 |
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H4 .53 .41 .13 .012 |
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H5 .30 .45 .87 .012 |
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H6 .04 .22 .12 .012 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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TlAlSiO4 |
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Kyono A, Kimata M, Shimizu M |
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American Mineralogist 85 (2000) 1287-1293 |
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The crystal structure of TlAlSiO4: The role of inert pairs in exclusion |
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of Tl from silicate minerals |
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_database_code_amcsd 0002510 |
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5.4095 9.4232 8.2629 90 90 90.01 P2_1/n |
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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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Tl .7502 .1891 .4973 .0428 .0260 .0328 .0008 -.0002 .0010 |
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Si .2503 .0765 .2052 .0236 .0231 .0231 .0002 -.0021 .0006 |
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Al .2490 .4168 .3082 .0106 .0106 .0140 .0021 .0001 -.0018 |
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O1 .2500 .0657 .0140 .0263 .0611 .0172 .0017 -.0015 -.0018 |
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O2 .2447 .2379 .2639 .0713 .0172 .0754 .0167 .0128 .0014 |
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O3 .0066 .9982 .2788 .0274 .0334 .0275 -.0034 .0020 -.0044 |
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O4 .4932 -.0012 .2824 .0198 .0368 .0202 .0131 .0022 .0012 |
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Getchellite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 696-700 |
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Structural reinvestigation of getchellite As0.98Sb1.02S3.00 |
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_database_code_amcsd 0003539 |
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11.949 9.028 10.130 90 116.15 90 P2_1/a |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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AsM1 .1230 .3545 .1692 .31 2.61 .025 .028 .044 -.005 .013 .004 |
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SbM1 .1230 .3545 .1692 .69 2.61 .025 .028 .044 -.005 .013 .004 |
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AsM2 .2333 .7245 .1424 .94 2.30 .026 .022 .041 -.001 .017 -.000 |
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SbM2 .2333 .7245 .1424 .06 2.30 .026 .022 .041 -.001 .017 -.000 |
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AsM3 .4854 .4401 .3182 .48 2.40 .026 .021 .048 .000 .019 -.002 |
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SbM3 .4854 .4401 .3182 .52 2.40 .026 .021 .048 .000 .019 -.002 |
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AsM4 .8257 .5221 .4610 .22 2.65 .029 .026 .048 -.002 .019 -.001 |
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SbM4 .8257 .5221 .4610 .78 2.65 .029 .026 .048 -.002 .019 -.001 |
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S1 .0739 .6164 .1780 2.68 .022 .017 .064 -.005 .020 -.003 |
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S2 .2842 .3478 .4235 2.99 .035 .028 .059 -.003 .028 -.014 |
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S3 .3877 .7545 .3751 2.99 .039 .031 .032 .005 .005 -.017 |
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S4 .3171 .5197 .0899 2.55 .026 .030 .041 .002 .014 -.011 |
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S5 .4486 .1843 .2369 2.90 .039 .023 .055 -.012 .027 -.008 |
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S6 .6392 .4932 .2321 2.52 .031 .025 .039 -.006 .015 -.003 |
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample #1 |
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_database_code_amcsd 0003549 |
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11.282 3.8296 11.225 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47063 .25 .32602 1.22 .0193 .0106 .0164 0 -.0017 0 |
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Sb2 .35061 .75 .03603 1.53 .0181 .0169 .0230 0 .0044 0 |
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S1 .2922 .25 .1918 1.16 .0158 .0146 .0135 0 .0009 0 |
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S2 .5496 .75 .1231 1.20 .0165 .0126 .0166 0 .0016 0 |
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S3 .3748 .75 .4388 1.24 .0219 .0114 .0137 0 -.0028 0 |
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample #2 |
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_database_code_amcsd 0003550 |
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11.311 3.8389 11.223 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47061 .25 .32595 1.449 .0216 .0147 .0187 0 .0017 0 |
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Sb2 .35059 .75 .03602 1.755 .0210 .0208 .0249 0 -.0043 0 |
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S1 .29214 .25 .19181 1.39 .0204 .0169 .0155 0 -.0011 0 |
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S2 .5498 .75 .1230 1.46 .0209 .0158 .0186 0 -.0023 0 |
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S3 .3751 .75 .4389 1.45 .0228 .0161 .0162 0 .0031 0 |
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample #3 |
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_database_code_amcsd 0003551 |
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11.2845 3.8220 11.203 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47058 .25 .32599 1.53 .0230 .0173 .0179 0 .0018 0 |
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Sb2 .35060 .75 .03600 1.82 .0226 .0230 .0236 0 -.0044 0 |
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S1 .2918 .25 .1919 1.49 .025 .018 .0137 0 -.0014 0 |
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S2 .5496 .75 .1229 1.56 .024 .017 .0184 0 -.0013 0 |
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S3 .3754 .75 .4389 1.50 .025 .017 .0146 0 .0022 0 |
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample #4 |
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_database_code_amcsd 0003552 |
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11.3197 3.8332 11.2330 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47065 .25 .32599 1.279 .0181 .0133 .0172 0 .00181 0 |
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Sb2 .35054 .75 .03603 1.587 .0166 .0197 .0240 0 -.00447 0 |
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S1 .29215 .25 .19193 1.27 .0168 .0172 .0144 0 -.0011 0 |
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S2 .54969 .75 .12291 1.27 .0157 .0156 .0169 0 -.0015 0 |
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S3 .37495 .75 .43873 1.28 .0200 .0144 .0143 0 .0024 0 |
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| Download AMC data (View Text File)
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb1.935Bi.065S3 |
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_database_code_amcsd 0003553 |
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11.3122 3.8428 11.221 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47149 .25 .32601 .964 1.406 .0207 .0148 .0180 0 -.0017 0 |
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Bi1 .47149 .25 .32601 .036 1.406 .0207 .0148 .0180 0 -.0017 0 |
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Sb2 .34992 .75 .03608 .972 1.728 .0190 .0216 .0251 0 .0043 0 |
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Bi2 .34992 .75 .03608 .028 1.728 .0190 .0216 .0251 0 .0043 0 |
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S1 .2918 .25 .1919 1.35 .0193 .0173 .0148 0 .0010 0 |
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S2 .5496 .75 .1231 1.32 .0167 .0159 .0176 0 .0018 0 |
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S3 .3751 .75 .4388 1.32 .0200 .0156 .0147 0 -.0018 0 |
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| Download AMC data (View Text File)
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb1.637Bi.363S3 |
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_database_code_amcsd 0003554 |
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11.274 3.8739 11.160 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47560 .25 .32610 .796 2.11 .0244 .0269 .0288 0 .0012 0 |
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Bi1 .47560 .25 .32610 .204 2.11 .0244 .0269 .0288 0 .0012 0 |
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Sb2 .34720 .75 .03520 .840 2.30 .0188 .0322 .0365 0 -.0021 0 |
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Bi2 .34720 .75 .03520 .160 2.30 .0188 .0322 .0365 0 -.0021 0 |
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S1 .2898 .25 .1925 2.07 .020 .027 .031 0 -.001 0 |
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S2 .5491 .75 .1252 2.28 .020 .037 .029 0 -.000 0 |
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S3 .3756 .75 .4396 2.33 .023 .035 .031 0 .002 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb1.483Bi.517S3 |
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_database_code_amcsd 0003555 |
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11.318 3.883 11.226 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47440 .25 .32590 .698 2.48 .0270 .0283 .0390 0 .0020 0 |
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Bi1 .47440 .25 .32590 .302 2.48 .0270 .0283 .0390 0 .0020 0 |
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Sb2 .34790 .75 .03550 .786 2.55 .0202 .0325 .044 0 -.0028 0 |
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Bi2 .34790 .75 .03550 .214 2.55 .0202 .0325 .044 0 -.0028 0 |
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S1 .2913 .25 .1924 1.9 .013 .026 .033 0 -.001 0 |
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S2 .5492 .75 .1250 1.7 .013 .023 .028 0 -.003 0 |
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S3 .3754 .75 .4395 2.0 .020 .027 .031 0 .002 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb1.463Bi.537S3 |
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_database_code_amcsd 0003556 |
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11.309 3.871 11.1876 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47430 .25 .32630 .702 1.85 .0262 .0210 .0232 0 .0016 0 |
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Bi1 .47430 .25 .32630 .298 1.85 .0262 .0210 .0232 0 .0016 0 |
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Sb2 .34820 .75 .03520 .762 2.04 .0203 .0259 .0312 0 -.0028 0 |
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Bi2 .34820 .75 .03520 .238 2.04 .0203 .0259 .0312 0 -.0028 0 |
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S1 .2908 .25 .1926 1.40 .018 .018 .017 0 -.000 0 |
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S2 .5492 .75 .1237 1.41 .017 .017 .019 0 -.004 0 |
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S3 .3755 .75 .4395 1.44 .020 .019 .015 0 .002 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Stibnite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb1.426Bi.574S3 |
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_database_code_amcsd 0003557 |
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11.318 3.8872 11.228 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47530 .25 .32590 .684 2.00 .0345 .0196 .0219 0 -.0022 0 |
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Bi1 .47530 .25 .32590 .316 2.00 .0345 .0196 .0219 0 -.0022 0 |
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Sb2 .34720 .75 .03490 .743 2.16 .0289 .0244 .0286 0 .0027 0 |
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Bi2 .34720 .75 .03490 .257 2.16 .0289 .0244 .0286 0 .0027 0 |
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S1 .2907 .25 .1924 1.75 .028 .021 .017 0 .004 0 |
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S2 .5493 .75 .1243 1.85 .027 .023 .021 0 .002 0 |
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S3 .3754 .75 .4395 1.89 .028 .025 .019 0 -.005 0 |
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| Download AMC data (View Text File)
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Bismuthinite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb.910Bi1.090S3 |
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_database_code_amcsd 0003558 |
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11.256 3.8966 11.205 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .47868 .25 .32581 .426 1.76 .0289 .0189 .0189 0 .0019 0 |
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Bi1 .47868 .25 .32581 .574 1.76 .0289 .0189 .0189 0 .0019 0 |
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Sb2 .34476 .75 .03390 .484 1.83 .0213 .0229 .0253 0 -.0022 0 |
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Bi2 .34476 .75 .03390 .516 1.83 .0213 .0229 .0253 0 -.0022 0 |
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S1 .2872 .25 .1929 1.35 .018 .019 .014 0 -.005 0 |
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S2 .5491 .75 .1276 1.35 .016 .020 .015 0 .001 0 |
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S3 .3746 .75 .4410 1.51 .022 .019 .017 0 .008 0 |
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| Download AMC data (View Text File)
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Bismuthinite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb0.387Bi1.613S3 |
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_database_code_amcsd 0003559 |
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11.336 3.9562 11.186 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .48158 .25 .32569 .178 1.71 .0307 .0154 .0190 0 .0023 0 |
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Bi1 .48158 .25 .32569 .822 1.71 .0307 .0154 .0190 0 .0023 0 |
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Sb2 .34232 .75 .03411 .210 1.82 .0256 .0199 .0236 0 -.0011 0 |
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Bi2 .34232 .75 .03411 .790 1.82 .0256 .0199 .0236 0 -.0011 0 |
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S1 .2850 .25 .1939 1.30 .024 .015 .011 0 -.003 0 |
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S2 .5495 .75 .1287 1.37 .021 .016 .015 0 -.003 0 |
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S3 .3756 .75 .4415 1.60 .028 .020 .014 0 .001 0 |
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| Download AMC data (View Text File)
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Bismuthinite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb0.362Bi1.638S3 |
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_database_code_amcsd 0003560 |
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11.310 3.9526 11.119 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .48127 .25 .32580 .166 1.38 .0184 .0145 .0194 0 .0029 0 |
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Bi1 .48127 .25 .32580 .834 1.38 .0184 .0145 .0194 0 .0029 0 |
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Sb2 .34257 .75 .03429 .196 1.49 .0131 .0194 .0240 0 -.0017 0 |
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Bi2 .34257 .75 .03429 .804 1.49 .0131 .0194 .0240 0 -.0017 0 |
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S1 .2862 .25 .1931 0.96 .007 .016 .014 0 .001 0 |
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S2 .5494 .75 .1275 1.04 .011 .016 .013 0 .000 0 |
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S3 .3762 .75 .4411 1.14 .011 .019 .014 0 .002 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bismuthinite |
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Kyono A, Kimata M |
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American Mineralogist 89 (2004) 932-940 |
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Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample: Sb0.320Bi1.680S3 |
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_database_code_amcsd 0003561 |
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11.3180 3.9547 11.1631 90 90 90 Pnma |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb1 .48165 .25 .32575 .144 1.310 .0198 .0136 .0163 0 .0027 0 |
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Bi1 .48165 .25 .32575 .856 1.310 .0198 .0136 .0163 0 .0027 0 |
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Sb2 .34226 .75 .03421 .176 1.396 .0146 .0178 .0206 0 -.0014 0 |
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Bi2 .34226 .75 .03421 .824 1.396 .0146 .0178 .0206 0 -.0014 0 |
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S1 .2850 .25 .1937 .96 .0122 .0158 .0086 0 -.0018 0 |
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S2 .5496 .75 .1279 .89 .0130 .0123 .0085 0 .0015 0 |
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S3 .3759 .75 .4414 1.08 .0143 .0161 .0107 0 .0020 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bismuthinite |
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Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample #1 |
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_database_code_amcsd 0003562 |
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11.316 3.9709 11.178 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi1 .48339 .25 .32581 1.46 .0215 .0164 .0175 0 -.0034 0 |
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Bi2 .34069 .75 .03429 1.58 .0184 .0213 .0204 0 .0012 0 |
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S1 .2854 .25 .1941 1.12 .016 .013 .013 0 -.002 0 |
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S2 .5500 .75 .1284 1.32 .018 .019 .014 0 .001 0 |
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S3 .3756 .75 .4423 1.27 .017 .018 .013 0 -.002 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Bismuthinite |
|
Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample #2 |
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_database_code_amcsd 0003563 |
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11.345 3.994 11.193 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi1 .4835 .25 .3257 1.47 .0199 .0150 .0208 0 .0040 0 |
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Bi2 .3407 .75 .0339 1.50 .0158 .0192 .0221 0 -.0018 0 |
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S1 .2835 .25 .1943 1.1 .013 .016 .013 0 -.004 0 |
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S2 .5495 .75 .1286 1.2 .017 .015 .014 0 .003 0 |
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S3 .3767 .75 .4414 1.0 .012 .016 .009 0 .003 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Bismuthinite |
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Kyono A, Kimata M |
|
American Mineralogist 89 (2004) 932-940 |
|
Structural variations induced by difference of the inert pair effect |
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in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3 |
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Sample #3 |
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_database_code_amcsd 0003564 |
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11.3540 3.9911 11.188 90 90 90 Pnma |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi1 .4833 .25 .3256 1.30 .0216 .0107 .0172 0 -.0023 0 |
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Bi2 .3408 .75 .0341 1.42 .0192 .0150 .0199 0 .0012 0 |
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S1 .2829 .25 .1920 .9 .014 .016 .003 0 .004 0 |
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S2 .5492 .75 .1287 .9 .010 .012 .014 0 -.003 0 |
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S3 .3752 .75 .4425 .8 .011 .014 .005 0 -.001 0 |
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| Download AMC data (View Text File)
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Chalcostibite |
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Kyono A, Kimata M |
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American Mineralogist 90 (2005) 162-165 |
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Crystal structures of chalcostibite (CuSbS2) and emplectite (CuBiS2): Structural |
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relationship of stereochemical activity between chalcostibite and emplectite |
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_database_code_amcsd 0003673 |
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6.018 3.7958 14.495 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu .7478 .75 .1724 .0300 .0308 .0312 .0281 0 .0010 0 |
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Sb .2260 .25 .06333 .0241 .0249 .0243 .0229 0 -.0011 0 |
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S1 .6221 .25 .0950 .0229 .0222 .0242 .0225 0 .0004 0 |
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S2 .1294 .75 .1756 .0231 .0251 .0245 .0197 0 -.0001 0 |
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Emplectite |
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Kyono A, Kimata M |
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American Mineralogist 90 (2005) 162-165 |
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Crystal structures of chalcostibite (CuSbS2) and emplectite (CuBiS2): Structural |
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relationship of stereochemical activity between chalcostibite and emplectite |
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_database_code_amcsd 0003674 |
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6.134 3.9111 14.548 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cu .7508 .75 .1721 .0322 .0274 .0354 .0338 0 .0006 0 |
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Bi .2315 .25 .06294 .0271 .0250 .0270 .0293 0 -.0009 0 |
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S1 .6353 .25 .0976 .0271 .0268 .0273 .0271 0 .0027 0 |
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S2 .1261 .75 .1774 .0263 .0225 .0271 .0292 0 -.0004 0 |
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Realgar |
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Kyono A, Kimata M, Hatta T |
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American Mineralogist 90 (2005) 1563-1570 |
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Light-induced degradation dynamics in realgar: in situ structural investigation |
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using single crystal X-ray diffraction and X-ray photoelectron spectroscopy |
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Sample: Getchell mine, Nevada; t = 0 hours |
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Note: space group corrected |
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_database_code_amcsd 0003933 |
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9.327 13.563 6.590 90 106.46 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As1 .1211 -.0206 .7635 .0418 .0426 .0373 .0456 -.0045 .0125 -.0034 |
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As2 .4240 .1388 .8562 .0406 .0371 .0378 .0488 -.0020 .0154 .0005 |
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As3 .3208 .1264 .1780 .0405 .0390 .0429 .0397 -.0005 .0111 -.0030 |
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As4 .0395 .1609 .7147 .0429 .0370 .0427 .0481 .0047 .0106 .0020 |
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S1 .3440 -.0064 .7007 .0426 .0454 .0383 .0475 .0054 .0190 -.0024 |
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S2 .2138 -.0234 .1147 .0426 .0441 .0393 .0463 -.0018 .0157 .0042 |
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S3 .2380 .2261 .6393 .0440 .0494 .0381 .0467 .0032 .0172 .0080 |
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S4 .1071 .2103 .0522 .0445 .0441 .0476 .0456 .0073 .0189 -.0017 |
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Realgar |
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Kyono A, Kimata M, Hatta T |
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American Mineralogist 90 (2005) 1563-1570 |
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Light-induced degradation dynamics in realgar: in situ structural investigation |
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using single crystal X-ray diffraction and X-ray photoelectron spectroscopy |
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Sample: Getchell mine, Nevada; t = 6 hours |
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Note: space group corrected |
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_database_code_amcsd 0003934 |
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9.343 13.561 6.580 90 106.10 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As1 .1229 -.0209 .7640 .0456 .0473 .0386 .0483 -.0050 .0089 -.0051 |
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As2 .4234 .1392 .8548 .0451 .0423 .0383 .0567 -.0034 .0172 .0027 |
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As3 .3206 .1268 .1761 .0452 .0469 .0457 .0425 -.0019 .0115 -.0043 |
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As4 .0406 .1607 .7153 .0479 .0453 .0458 .0502 .0047 .0092 .0028 |
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S1 .3461 -.0062 .7033 .0475 .0533 .0418 .0508 .0047 .0200 .0066 |
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S2 .2138 -.0225 .1146 .0458 .0479 .0386 .0469 -.0021 .0066 .0049 |
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S3 .2397 .2246 .6399 .0507 .0585 .0396 .0563 .0053 .0196 .0101 |
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S4 .1068 .2098 .0494 .0494 .0502 .0455 .0540 .0110 .0173 -.0049 |
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Realgar |
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Kyono A, Kimata M, Hatta T |
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American Mineralogist 90 (2005) 1563-1570 |
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Light-induced degradation dynamics in realgar: in situ structural investigation |
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using single crystal X-ray diffraction and X-ray photoelectron spectroscopy |
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Sample: Getchell mine, Nevada; t = 12 hours |
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Note: space group corrected |
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_database_code_amcsd 0003935 |
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9.360 13.573 6.590 90 105.71 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As1 .1241 -.0206 .7649 .0598 .0627 .0500 .0652 -.0071 .0149 -.0033 |
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As2 .4235 .1386 .8541 .0565 .0500 .0463 .0753 .0020 .0206 .0032 |
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As3 .3206 .1266 .1760 .0554 .0548 .0558 .0551 -.0047 .0142 -.0069 |
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As4 .0415 .1599 .7152 .0595 .0553 .0552 .0635 .0035 .0082 .0039 |
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S1 .3465 -.0057 .7041 .0588 .0597 .0499 .0710 .0042 .0251 .0034 |
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S2 .2129 -.0219 .1141 .0568 .0591 .0535 .0611 .0030 .0222 .0057 |
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S3 .2394 .2256 .6438 .0650 .0790 .0442 .0683 .0061 .0139 .0107 |
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S4 .1065 .2105 .0466 .0656 .0632 .0575 .0773 .0087 .0213 -.0044 |
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Realgar |
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Kyono A, Kimata M, Hatta T |
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American Mineralogist 90 (2005) 1563-1570 |
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Light-induced degradation dynamics in realgar: in situ structural investigation |
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using single crystal X-ray diffraction and X-ray photoelectron spectroscopy |
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Sample: Getchell mine, Nevada; t = 18 hours |
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Note: space group corrected |
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_database_code_amcsd 0003936 |
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9.380 13.569 6.593 90 105.55 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As1 .1254 -.0205 .7660 .0653 .0711 .0530 .0725 -.0081 .0206 -.0055 |
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As2 .4229 .1392 .8517 .0628 .0557 .0567 .0812 .0017 .0272 .0024 |
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As3 .3197 .1267 .1735 .0646 .0590 .0647 .0721 -.0019 .0212 -.0012 |
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As4 .0412 .1597 .7151 .0687 .0580 .0660 .0802 .0026 .0154 .0034 |
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S1 .3459 -.0058 .6994 .0680 .0662 .0603 .0833 .0113 .0298 .0019 |
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S2 .2126 -.0221 .1123 .0692 .0546 .0627 .0948 .0002 .0278 -.0007 |
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S3 .2388 .2248 .6421 .0777 .0704 .0670 .0927 .0090 .0165 .0251 |
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S4 .1079 .2110 .0484 .0818 .0747 .0627 .1132 .0174 .0344 -.0206 |
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|
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Realgar |
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Kyono A, Kimata M, Hatta T |
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American Mineralogist 90 (2005) 1563-1570 |
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Light-induced degradation dynamics in realgar: in situ structural investigation |
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using single crystal X-ray diffraction and X-ray photoelectron spectroscopy |
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Sample: Getchell mine, Nevada; t = 24 hours |
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Note: space group corrected |
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_database_code_amcsd 0003937 |
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9.385 13.570 6.600 90 105.36 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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As1 .1252 -.0207 .7617 .0760 .0884 .0645 .0732 .0010 .0180 -.0036 |
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As2 .4248 .1390 .8502 .0673 .0785 .0532 .0750 .0050 .0288 .0032 |
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As3 .3211 .1275 .1714 .0608 .0629 .0648 .0544 .0045 .0149 -.0075 |
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As4 .0379 .1594 .7147 .0795 .0749 .0841 .0825 .0075 .0260 .0031 |
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S1 .3465 -.0072 .7044 .0680 .0880 .0408 .0788 -.0368 .0282 .0023 |
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S2 .2131 -.0246 .1126 .0872 .1401 .0550 .0717 .0434 .0371 .0124 |
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S3 .2416 .2263 .6439 .0706 .0865 .0541 .0700 -.0048 .0189 -.0083 |
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S4 .1081 .2121 .0342 .0793 .0942 .0764 .0685 -.0018 .0236 .0027 |
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Carpathite |
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Echigo T, Kimata M, Maruoka T |
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American Mineralogist 92 (2007) 1262-1269 |
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Crystal-chemical and carbon-isotopic characteristics of karpatite (C24H12) from |
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the Picacho Peak Area, San Benito County, California: Evidences for the |
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hydrothermal formation |
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Locality: Picacho Peak Area, San Benito County, California, USA |
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_database_code_amcsd 0004412 |
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16.094 4.690 10.049 90 110.79 90 P2_1/a |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C1 -.11918 -.4056 .0380 4.08 .049 .0492 .059 .0076 .0218 .0045 |
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C2 -.1121 -.4800 .1771 4.98 .068 .054 .080 .0075 .042 .0121 |
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C3 -.0497 -.3620 .2925 5.27 .084 .063 .068 .0182 .047 .021 |
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C4 .01212 -.1589 .2770 4.19 .068 .0505 .0452 .0178 .0256 .0068 |
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C5 .0802 -.0347 .3949 5.24 .085 .073 .039 .020 .0182 .0031 |
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C6 .1376 .1596 .3760 5.23 .071 .070 .050 .0091 .0118 -.001 |
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C7 .13206 .2455 .2379 4.09 .051 .0548 .0468 .0096 .0136 -.0004 |
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C8 .1913 .4503 .2171 5.01 .050 .058 .079 .0034 .0180 -.0107 |
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C9 .1836 .5266 .0827 4.95 .052 .054 .088 -.0014 .0319 -.004 |
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C10 -.05971 -.2026 .0183 3.42 .042 .0335 .057 .0086 .0211 .0064 |
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C11 .0058 -.0803 .1376 3.36 .0504 .0419 .044 .0133 .0273 .0077 |
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C12 .06586 .1207 .1201 3.30 .0407 .0423 .039 .0122 .0105 .0035 |
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H2 -.1541 -.621 .190 6.4 |
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H3 -.0462 -.410 .391 7.6 |
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H5 .0845 -.085 .492 7.5 |
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H6 .1858 .248 .463 7.2 |
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H8 .2408 .530 .307 8.7 |
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H9 .2252 .667 .069 5.7 |
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Karpatite |
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Echigo T, Kimata M, Maruoka T |
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American Mineralogist 92 (2007) 1262-1269 |
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Crystal-chemical and carbon-isotopic characteristics of karpatite (C24H12) from |
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the Picacho Peak Area, San Benito County, California: Evidences for the |
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hydrothermal formation |
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Locality: Picacho Peak Area, San Benito County, California, USA |
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_database_code_amcsd 0004413 |
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16.094 4.690 10.049 90 110.79 90 P2_1/a |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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C1 -.11918 -.4056 .0380 4.08 .049 .0492 .059 .0076 .0218 .0045 |
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C2 -.1121 -.4800 .1771 4.98 .068 .054 .080 .0075 .042 .0121 |
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C3 -.0497 -.3620 .2925 5.27 .084 .063 .068 .0182 .047 .021 |
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C4 .01212 -.1589 .2770 4.19 .068 .0505 .0452 .0178 .0256 .0068 |
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C5 .0802 -.0347 .3949 5.24 .085 .073 .039 .020 .0182 .0031 |
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C6 .1376 .1596 .3760 5.23 .071 .070 .050 .0091 .0118 -.001 |
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C7 .13206 .2455 .2379 4.09 .051 .0548 .0468 .0096 .0136 -.0004 |
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C8 .1913 .4503 .2171 5.01 .050 .058 .079 .0034 .0180 -.0107 |
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C9 .1836 .5266 .0827 4.95 .052 .054 .088 -.0014 .0319 -.004 |
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C10 -.05971 -.2026 .0183 3.42 .042 .0335 .057 .0086 .0211 .0064 |
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C11 .0058 -.0803 .1376 3.36 .0504 .0419 .044 .0133 .0273 .0077 |
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C12 .06586 .1207 .1201 3.30 .0407 .0423 .039 .0122 .0105 .0035 |
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H2 -.1541 -.621 .190 6.4 |
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H3 -.0462 -.410 .391 7.6 |
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H5 .0845 -.085 .492 7.5 |
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H6 .1858 .248 .463 7.2 |
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H8 .2408 .530 .307 8.7 |
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H9 .2252 .667 .069 5.7 |
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Sanidine |
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Kimata M, Saito S, Shimizu M |
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European Journal of Mineralogy 7 (1995) 287-293 |
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Structure of sanidine-type KGaSi3O8: Tetrahedral-site |
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disordering in potassium feldspar |
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_database_code_amcsd 0006587 |
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8.660 13.102 7.229 90 116.06 90 C2/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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K .28639 0 .13908 2.295 .00594 .00401 .01425 0 .00285 0 |
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GaT1 .00788 .18626 .22166 .28 1.003 .00406 .00155 .00572 -.00047 .00215 -.00033 |
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SiT1 .00788 .18626 .22166 .72 1.003 .00406 .00155 .00572 -.00047 .00215 -.00033 |
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GaT2 .70981 .11798 .34360 .22 1.049 .00402 .00133 .00693 -.00009 .00190 .00005 |
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SiT2 .70981 .11798 .34360 .78 1.049 .00402 .00133 .00693 -.00009 .00190 .00005 |
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OA1 0 .14540 0 2.496 .01284 .00328 .01192 0 .00505 0 |
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OA2 .63826 0 .28379 2.333 .00853 .00250 .01530 0 .00214 0 |
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OB .82618 .14775 .22312 5.752 .00900 .00516 .01715 -.00069 .00713 .00078 |
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OC .03428 .31151 .25830 2.119 .00817 .00292 .01271 -.00044 .00342 -.00042 |
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OD .17916 .12596 .40465 2.139 .00940 .00293 .01000 .00033 .00229 .00087 |
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Sanidine |
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Kimata M, Shimizu M, Saito S |
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European Journal of Mineralogy 8 (1996) 15-24 |
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High-temperature crystal structure of sanidine |
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Part II. The crystal structure of sanidine at 935 C |
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Sample: T = 23 C, feldspar |
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_database_code_amcsd 0006610 |
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8.531 13.007 7.179 90 116.00 90 C2/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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K .2807 0 .1363 .789 3.637 .00970 .00715 .02055 0 .00458 0 |
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Na .2807 0 .1363 .160 3.637 .00970 .00715 .02055 0 .00458 0 |
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Ba .2807 0 .1363 .014 3.637 .00970 .00715 .02055 0 .00458 0 |
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Fe .2807 0 .1363 .003 3.637 .00970 .00715 .02055 0 .00458 0 |
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AlT1 .0085 .1819 .2235 .28 1.225 .00645 .00204 .00522 -.00063 .00307 -.00015 |
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SiT1 .0085 .1819 .2235 .72 1.225 .00645 .00204 .00522 -.00063 .00307 -.00015 |
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AlT2 .7023 .1169 .3436 .22 1.193 .00607 .00163 .00620 -.00004 .00264 .00005 |
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SiT2 .7023 .1169 .3436 .78 1.193 .00607 .00163 .00620 -.00004 .00264 .00005 |
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OA1 0 .1429 0 2.098 .01272 .00301 .00903 0 .00610 0 |
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OA2 .6225 0 .2851 2.107 .01086 .00183 .01314 0 .00367 0 |
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OB .8262 .1406 .2262 2.251 .00913 .00377 .01404 -.00079 .00629 .00042 |
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OC .0277 .3072 .2547 1.808 .00787 .00235 .01154 -.00028 .00389 -.00012 |
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OD .1844 .1252 .4049 1.943 .00923 .00296 .00790 .00022 .00228 .00020 |
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|
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Sanidine |
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Kimata M, Shimizu M, Saito S |
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European Journal of Mineralogy 8 (1996) 15-24 |
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High-temperature crystal structure of sanidine |
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Part II. The crystal structure of sanidine at 935 C |
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Sample: T = 935 C, feldspar |
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_database_code_amcsd 0006611 |
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8.677 13.016 7.184 90 115.73 90 C2/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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K .2905 0 .1408 .789 8.439 .02572 .01431 .05161 0 .01285 0 |
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Na .2905 0 .1408 .160 8.439 .02572 .01431 .05161 0 .01285 0 |
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Ba .2905 0 .1408 .014 8.439 .02572 .01431 .05161 0 .01285 0 |
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Fe .2905 0 .1408 .003 8.439 .02572 .01431 .05161 0 .01285 0 |
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AlT1 .0104 .1854 .2244 .28 2.543 .01304 .00351 .01200 -.00124 .00534 -.00045 |
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SiT1 .0104 .1854 .2244 .72 2.543 .01304 .00351 .01200 -.00124 .00534 -.00045 |
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AlT2 .7125 .1183 .3463 .22 2.440 .01170 .00244 .01532 -.00024 .00472 -.00005 |
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SiT2 .7125 .1183 .3463 .78 2.440 .01170 .00244 .01532 -.00024 .00472 -.00005 |
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OA1 0 .1478 0 4.433 .02729 .00577 .01728 0 .01108 0 |
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OA2 .6398 0 .2855 4.127 .01833 .00292 .03052 0 .00656 0 |
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OB .8307 .1483 .2294 5.189 .02005 .00848 .03392 -.00191 .01487 .00057 |
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OC .0375 .3100 .2624 4.122 .01689 .00374 .02949 -.00152 .00620 -.00057 |
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OD .1771 .1257 .4040 4.745 .02043 .00695 .01878 .00214 .00234 .00161 |
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Anorthite |
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Matsui T, Kimata M |
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European Journal of Mineralogy 9 (1997) 333-344 |
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Crystal chemistry of synthetic Mn-bearing anorthite: |
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Incorporation of MnAl2Si2O8 end-member into feldspar |
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Note: U(1,1) for Obo altered to reproduce Uiso |
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_database_code_amcsd 0006694 |
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8.131 12.847 7.069 94.03 115.90 90.72 C-1 |
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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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MnM1 .2738 .0375 .0887 .144 .0203 .0137 .0252 .0154 .0079 .0011 -.0046 |
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CaM1 .2738 .0375 .0887 .358 .0203 .0137 .0252 .0154 .0079 .0011 -.0046 |
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NaM1 .2738 .0375 .0887 .021 .0203 .0137 .0252 .0154 .0079 .0011 -.0046 |
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CaM2 .2681 .0101 .1407 .179 .0388 .0067 .0534 .0380 .0086 -.0024 -.0295 |
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MnM3 .2692 -.0275 .1807 .052 .0430 .0203 .0777 .0297 -.0228 .0159 -.0325 |
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CaM3 .2692 -.0275 .1807 .179 .0430 .0203 .0777 .0297 -.0228 .0159 -.0325 |
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NaM3 .2692 -.0275 .1807 .024 .0430 .0203 .0777 .0297 -.0228 .0159 -.0325 |
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AlT1o .0055 .1595 .2142 .557 .0134 .0129 .0146 .0110 -.0030 .0037 .0026 |
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SiT1o .0055 .1595 .2142 .443 .0134 .0129 .0146 .0110 -.0030 .0037 .0026 |
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AlT1m .0011 .8158 .2320 .434 .0123 .0120 .0132 .0094 .0034 .0025 .0002 |
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SiT1m .0011 .8158 .2320 .566 .0123 .0120 .0132 .0094 .0034 .0025 .0002 |
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AlT2o .6816 .1076 .3139 .455 .0133 .0111 .0106 .0154 .0009 .0035 .0008 |
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SiT2o .6816 .1076 .3139 .545 .0133 .0111 .0106 .0154 .0009 .0035 .0008 |
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AlT2m .6766 .8780 .3598 .465 .0127 .0117 .0109 .0131 .0003 .0031 .0030 |
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SiT2m .6766 .8780 .3598 .535 .0127 .0117 .0109 .0131 .0003 .0031 .0030 |
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OA1 .0049 .1264 .9785 .0229 .0349 .0227 .0142 .0028 .0133 .0029 |
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OA2 .5712 .9898 .2767 .0155 .0146 .0113 .0186 -.0001 .0054 .0024 |
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OBo .8094 .0976 .1809 .0256 .0239 .0188 .0366 -.0036 .0160 .0004 |
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OBm .8118 .8533 .2435 .0330 .0239 .0239 .0535 .0032 .0198 .0021 |
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OCo .0119 .2857 .2884 .0233 .0192 .0243 .0254 -.0041 .0088 .0039 |
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OCm .0073 .6853 .2057 .0211 .0171 .0218 .0183 .0049 .0028 -.0036 |
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ODo .1995 .1037 .3765 .0233 .0219 .0212 .0177 .0001 .0003 .0023 |
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ODm .1898 .8646 .4333 .0323 .0232 .0250 .0282 .0030 -.0069 -.0040 |
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TlAlSi3O8 |
| |
Kyono A, Kimata M |
| |
European Journal of Mineralogy 13 (2001) 849-856 |
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The crystal structure of synthetic TlAlSi3O8: Influence of the |
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inert-pair effect of thallium on the feldspar structure |
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_database_code_amcsd 0006900 |
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8.882 13.048 7.202 90 116.88 90 C2/m |
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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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Tl .2968 0 .1568 .0763 .0620 .1163 .0483 0 .0230 0 |
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AlT1 .0081 .1928 .2222 .261 .0459 .0409 .0716 .0274 .0017 .0174 .0015 |
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SiT1 .0081 .1928 .2222 .739 .0459 .0409 .0716 .0274 .0017 .0174 .0015 |
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AlT2 .7223 .1227 .3395 .239 .0448 .0412 .0637 .0349 .0020 .0221 .0019 |
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SiT2 .7223 .1227 .3395 .761 .0448 .0412 .0637 .0349 .0020 .0221 .0019 |
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OA1 0 .1494 0 .0505 .0879 .0548 .0167 0 .0306 0 |
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OA2 .6767 0 .2817 .0670 .0599 .0359 .0991 0 .0306 0 |
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OB .8279 .1606 .2212 .0578 .0559 .0743 .0369 .0031 .0155 -.0035 |
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OC .0410 .3163 .2603 .0511 .0495 .0648 .0310 -.0032 .0111 -.0143 |
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OD .1730 .1284 .4076 .0554 .0887 .0546 .0195 -.0026 .0215 -.0068 |
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Stibnite |
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Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K |
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Physics and Chemistry of Minerals 29 (2002) 254-260 |
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Low-temperature crystal structures of stibnite implying orbital |
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overlap of Sb 5s2 inert pair electrons |
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Sample: T = 128 K |
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_database_code_amcsd 0008633 |
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11.292 3.828 11.205 90 90 90 Pnma |
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atom x y z Biso |
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Sb1 .47071 .25 .32575 .565 |
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Sb2 .35057 .75 .03533 .731 |
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S1 .2923 .25 .1914 .62 |
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S2 .5497 .75 .1226 .59 |
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S3 .3748 .75 .4387 .60 |
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Stibnite |
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Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K |
| |
Physics and Chemistry of Minerals 29 (2002) 254-260 |
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Low-temperature crystal structures of stibnite implying orbital |
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overlap of Sb 5s2 inert pair electrons |
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Sample: T = 173 K |
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_database_code_amcsd 0008634 |
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11.299 3.828 11.214 90 90 90 Pnma |
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atom x y z Biso |
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Sb1 .47064 .25 .32581 .725 |
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Sb2 .35058 .75 .03553 .946 |
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S1 .2923 .25 .1916 .76 |
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S2 .5497 .75 .1228 .74 |
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S3 .3748 .75 .4388 .74 |
|
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|
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|
Stibnite |
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Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K |
| |
Physics and Chemistry of Minerals 29 (2002) 254-260 |
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Low-temperature crystal structures of stibnite implying orbital |
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overlap of Sb 5s2 inert pair electrons |
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Sample: T = 225 K |
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_database_code_amcsd 0008635 |
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11.305 3.836 11.223 90 90 90 Pnma |
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atom x y z Biso |
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Sb1 .47062 .25 .32590 .903 |
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Sb2 .35053 .75 .03570 1.159 |
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S1 .29213 .25 .1918 .90 |
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S2 .54985 .75 .1230 .90 |
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S3 .3749 .75 .4387 .90 |
|
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|
| |
|
Stibnite |
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Kyono A, Kimata M, Matsuhisa M, Miyashita Y, Okamoto K |
| |
Physics and Chemistry of Minerals 29 (2002) 254-260 |
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Low-temperature crystal structures of stibnite implying orbital |
|
overlap of Sb 5s2 inert pair electrons |
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Sample: T = 293 K |
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_database_code_amcsd 0008636 |
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11.314 3.837 11.234 90 90 90 Pnma |
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atom x y z Biso |
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Sb1 .47058 .25 .32598 1.26 |
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Sb2 .35058 .75 .03598 1.57 |
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S1 .2922 .25 .1919 1.21 |
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S2 .5498 .75 .1230 1.22 |
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S3 .3751 .75 .4388 1.24 |
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Dissakisite-(Ce) |
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Hoshino M, Kimata M, Nishida N, Shimizu M |
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Physics and Chemistry of Minerals 35 (2008) 59-70 |
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Crystal chemical significance of chemical zoning in dissakisite-(Ce) |
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Locality: Trimouns dolomite mine, France |
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_database_code_amcsd 0009130 |
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8.899 5.6836 10.095 90 114.729 90 P2_1/m |
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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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CaA1 .2383 .25 .8479 .998 .0231 .026 .0222 .023 0 .0120 0 |
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LaA2 .40553 .25 .57232 .202 .0202 .0191 .0221 .0180 0 .0065 0 |
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CeA2 .40553 .25 .57232 .349 .0202 .0191 .0221 .0180 0 .0065 0 |
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PrA2 .40553 .25 .57232 .059 .0202 .0191 .0221 .0180 0 .0065 0 |
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NdA2 .40553 .25 .57232 .197 .0202 .0191 .0221 .0180 0 .0065 0 |
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SmA2 .40553 .25 .57232 .035 .0202 .0191 .0221 .0180 0 .0065 0 |
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GdA2 .40553 .25 .57232 .018 .0202 .0191 .0221 .0180 0 .0065 0 |
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CaA2 .40553 .25 .57232 .115 .0202 .0191 .0221 .0180 0 .0065 0 |
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FeA2 .40553 .25 .57232 .025 .0202 .0191 .0221 .0180 0 .0065 0 |
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AlM1 0 0 0 .0201 .019 .020 .020 .001 .006 -.001 |
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AlM2 0 0 .5 .0196 .021 .018 .020 .001 .008 -.000 |
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AlM3 .2962 .25 .2124 .126 .0192 .017 .019 .020 0 .006 0 |
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FeM3 .2962 .25 .2124 .213 .0192 .017 .019 .020 0 .006 0 |
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MgM3 .2962 .25 .2124 .661 .0192 .017 .019 .020 0 .006 0 |
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Si1 .6635 .25 .9604 .0192 .018 .018 .020 0 .007 0 |
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Si2 .6841 .25 .2811 .0186 .018 .019 .018 0 .007 0 |
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Si3 .8155 .25 .6792 .0183 .018 .018 .018 0 .0069 0 |
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O1 .7664 .0086 .9661 .024 .025 .021 .026 .003 .011 .003 |
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O2 .6909 .026 .6381 .024 .025 .023 .022 -.006 .008 -.003 |
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O3 .7931 .0115 .3422 .024 .022 .021 .025 .003 .007 .000 |
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O4 .0512 .25 .1276 .022 .021 .021 .020 0 .007 0 |
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O5 .9534 .25 .8516 .021 .025 .019 .020 0 .010 0 |
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O6 .938 .25 .5922 .022 .023 .020 .022 0 .008 0 |
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O7 .4904 .25 .8239 .021 .020 .024 .021 0 .011 0 |
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O8 .535 .25 .3290 .029 .027 .039 .023 0 .012 0 |
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O9 .617 .25 .1040 .026 .026 .023 .024 0 .008 0 |
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OH10 .0796 .25 .4238 .024 .027 .023 .019 0 .007 0 |
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Sphalerite |
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Nitta E, Kimata M, Hoshino M, Echigo T, Hamasaki S, Nishida N, Shimizu M, Akasak T |
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Journal of Mineralogical and Petrological Sciences 103 (2008) 145-151 |
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Crystal chemistry of ZnS minerals formed as high-temperature volcanic sublimates: |
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matraite identical with sphalerite |
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Locality: Iwodake volcano, Satsuma-Iwojima, Kyushu, SW Japan |
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_database_code_amcsd 0018328 |
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5.4159 5.4159 5.4159 90 90 90 F-43m |
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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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Zn 0 0 0 .968 .0112 .0112 .0112 .0112 0 0 0 |
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Fe 0 0 0 .023 .0112 .0112 .0112 .0112 0 0 0 |
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Cu 0 0 0 .005 .0112 .0112 .0112 .0112 0 0 0 |
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In 0 0 0 .002 .0112 .0112 .0112 .0112 0 0 0 |
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Cd 0 0 0 .002 .0112 .0112 .0112 .0112 0 0 0 |
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S .25 .25 .25 .0083 .0083 .0083 .0083 0 0 0 |
|
|
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Eu.92Al1.76Si2.24O8 |
| |
Kimata M |
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Mineralogical Magazine 52 (1988) 257-265 |
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The crystal structure of non-stoichiometric Eu-anorthite: |
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an explanation of the Eu-positive anomaly |
|
_database_code_amcsd 0014487 |
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8.373 12.959 7.124 90 115.51 90 C2/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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Eu .26935 0 .13114 .92 1.575 .00289 .00277 .01141 0 .00130 0 |
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Al1 .00508 .17674 .22466 .47 1.066 .00333 .00137 .00785 -.000417 .00122 -.00004 |
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Si1 .00508 .17674 .22466 .53 1.066 .00333 .00137 .00785 -.000417 .00122 -.00013 |
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Al2 .68983 .11664 .34260 .41 .980 .00321 .00136 .00674 .00020 .00120 -.00013 |
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Si2 .68983 .11664 .34260 .59 .980 .00321 .00136 .00674 .00020 .00120 -.00013 |
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OA1 0 .13110 0 1.409 .00567 .00225 .00755 0 .00198 0 |
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OA2 .59262 0 .28742 1.327 .00374 .00117 .01312 0 .00250 0 |
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OB .81856 .12704 .21942 1.925 .00748 .00227 .01403 -.00091 .00339 .00003 |
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OC .01577 .30427 .24947 1.793 .00554 .00224 .01490 -.00054 .00343 .00097 |
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OD .19207 .12259 .40145 1.606 .00556 .00262 .00916 -.00007 .00176 .00032 |
|
|
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| |
|
Kilchoanite |
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Kimata M |
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Mineralogical Magazine 53 (1989) 625-631 |
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The crystal structure of manganoan kilchoanite, Ca2.33Mn0.67Si2O7: |
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a site preference rule for the substitution of Mn for Ca |
|
_database_code_amcsd 0014491 |
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11.356 5.007 21.8170 90 90 90 I2cm |
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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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Ca1 .0173 0 0 .86 .00123 .00919 .00055 0 0 .00020 |
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Ca2 .3095 .9943 .25 .64 .00122 .00693 .00031 .00045 0 0 |
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Ca3 .03378 .0028 .17000 .508 .87 .00218 .00597 .00046 -.00018 -.00038 -.00029 |
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Mn3 .03378 .0028 .17000 .492 .87 .00218 .00597 .00046 -.00018 -.00038 -.00029 |
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Ca4 .24432 .4953 .10580 .822 .75 .00127 .00740 .00044 -.00002 .00004 -.00026 |
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Mn4 .24432 .4953 .10580 .178 .75 .00127 .00740 .00044 -.00002 .00004 -.00026 |
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Si1 .1194 .4222 .25 .64 .00143 .00522 .00035 .00060 0 0 |
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Si2 .4386 .9384 .10256 .65 .00143 .00511 .00037 .00026 -.000004 -.00012 |
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Si3 .2728 0 0 .62 .00117 .00630 .00033 0 0 .000003 |
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O1 .1864 .2910 .1908 .85 .00208 .00776 .00036 .00122 .00016 .00017 |
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O2 .9893 .2836 .25 .91 .00157 .0094 .00052 .00038 0 0 |
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O3 .1203 .7450 .25 .96 .00225 .00556 .00062 .00030 0 0 |
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O4 .3743 .7953 .1601 .97 .00192 .01033 .00046 .0006 .00012 -.00013 |
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O5 .0664 .7011 .0956 1.03 .00127 .01027 .00074 -.00004 .00008 .00046 |
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O6 .3638 .8127 .0420 .83 .00210 .00665 .00039 .00026 -.00008 -.00002 |
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O7 .4354 .2591 .0987 .91 .00182 .00574 .00063 .00022 -.00001 -.00016 |
|
O8 .1923 .1878 .0405 1.08 .00156 .01109 .00069 .00055 .00002 -.00109 |
|
|
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|
| |
|
KBSi3O8 |
| |
Kimata M |
|
Mineralogical Magazine 57 (1993) 157-164 |
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Crystal structure of KBSi3O8 isostructural with danburite |
|
_database_code_amcsd 0014498 |
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8.683 9.253 8.272 90 90 90 Pnam |
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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) |
|
K .4002 .0760 .25 1.71 .0054 .0048 .0068 -.0004 0 0 |
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BT1 .2818 .4071 .4231 .441 1.09 .0038 .0030 .0040 .0004 .0001 .0012 |
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SiT1 .2818 .4071 .4231 .559 1.09 .0038 .0030 .0040 .0004 .0001 .0012 |
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BT2 .0759 .1916 -.0662 .059 .91 .0033 .0030 .0026 .0003 .0001 .0005 |
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SiT2 .0759 .1916 -.0662 .941 .91 .0033 .0030 .0026 .0003 .0001 .0005 |
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O1 .1998 .0667 -.0288 1.28 .0048 .0023 .0058 -.0008 -.0011 .0002 |
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O2 .1528 .3457 -.0373 1.17 .0030 .0044 .0040 .0002 -.0016 -.0001 |
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O3 .4302 .3215 .0535 1.28 .0047 .0048 .0028 .0000 -.0007 .0006 |
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O4 .4847 .6796 .25 1.00 .0026 .0047 .0021 .0007 0 0 |
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O5 .2224 .3863 .25 1.47 .0023 .0055 .0066 -.0017 0 0 |
|
|
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|
| |
|
Rubicline |
| |
Kyono A, Kimata M |
|
Mineralogical Magazine 65 (2001) 523-531 |
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Refinement of the crystal structure of a synthetic non-stoichiometric |
|
Rb-feldspar |
|
Locality: synthetic |
|
_database_code_amcsd 0014559 |
|
8.839 13.035 7.175 90 116.11 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Rb .2960 0 .1460 .811 .0454 .0356 .0641 .0396 0 .0193 0 |
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Al .2960 0 .1460 .062 .0454 .0356 .0641 .0396 0 .0193 0 |
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SiT1 .0106 .1913 .2223 .755 .0474 .0451 .0544 .0478 -.0026 .0250 -.0008 |
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AlT2 .0106 .1913 .2223 .245 .0474 .0451 .0544 .0478 -.0026 .0250 -.0008 |
|
SiT2 .7235 .1194 .3446 .745 .0492 .0480 .0565 .0505 -.0016 .0285 .0030 |
|
AlT2 .7235 .1194 .3446 .255 .0494 .0480 .0565 .0505 -.0016 .0285 .0030 |
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OA1 0 .1557 0 .0630 .0500 .0745 .0652 0 .0262 0 |
|
OA2 .6662 0 .2834 .0490 .0611 .0585 .0388 0 .0324 0 |
|
OB .8311 .1597 .2245 .0645 .0455 .0907 .0595 .0002 .0252 -.0036 |
|
OC .0444 .3130 .2585 .0646 .0827 .0772 .0413 .0107 .0341 -.0004 |
|
OD .1692 .1292 .4026 .0560 .0617 .0538 .0671 .0012 .0416 .0002 |
|
|
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|
| |
|
Monticellite |
|
Kimata M, Nishida N |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1987 (1987) 160-170 |
|
The crystal structure of Co-monticellite Ca1.255Co0.745SiO4 and |
|
its significance as a solid solution crystal |
|
Note: sample is synthetic |
|
_database_code_amcsd 0014814 |
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4.866 11.150 6.453 90 90 90 Pbnm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .255 .00708 .00143 .00403 -.00016 .00130 -.00034 |
|
Co1 0 0 0 .745 .00708 .00143 .00403 -.00016 .00130 -.00034 |
|
Ca2 .97936 .27692 .25 .00909 .00120 .00421 .00020 0 0 |
|
Si .41477 .08390 .25 .00662 .00142 .00475 .00019 0 0 |
|
O1 .74771 .08083 .25 .00701 .00210 .00822 .00007 0 0 |
|
O2 .23605 .45087 .25 .00959 .00153 .00785 -.00074 0 0 |
|
O3 .28073 .15063 .04801 .01151 .00182 .00456 .00051 .00115 .00065 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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