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Guildite |
 |
Wan C, Ghose S, Rossman G R |
 |
American Mineralogist 63 (1978) 478-483 |
|
Guildite, a layer structure with a ferric hydroxy-sulphate chain and its optical |
|
absorption spectra |
|
Note: OW2 y-coordinate changed in order to reproduce OW2 bond lengths |
|
_database_code_amcsd 0000661 |
|
9.786 7.134 7.263 90 105.28 90 P2_1/m |
|
atom x y z Biso |
|
Fe 0 0 0 .78 |
|
Cu .3497 .25 .6224 1.25 |
|
S1 .0180 .25 .6362 .71 |
|
S2 .7056 .25 .8828 .74 |
|
H1 .035 .25 .229 5.12 |
|
H2 .738 .061 .443 3.50 |
|
H3 .445 .25 .902 3.50 |
|
O1 .1172 .25 .5163 1.15 |
|
O2 .0489 .0812 .7612 1.27 |
|
O3 .8727 .25 .5223 1.33 |
|
O4 .7944 .0798 .8903 1.28 |
|
O5 .5967 .25 .7028 1.21 |
|
O6 .6436 .25 .4330 1.82 |
|
Oh .0487 .25 .1148 .77 |
|
OW1 .3731 .25 .3548 5.12 |
|
OW2 .6498 .4765 .3773 4.10 |
|
OW3 .3549 .25 .9039 3.40 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gillespite |
|
Belsky H L, Rossman G R, Prewitt C T, Gasparik T |
|
American Mineralogist 69 (1984) 771-776 |
|
Crystal structure and optical spectroscopy (300 to 2200 nm) of CaCrSi4O10 |
|
_database_code_amcsd 0000954 |
|
7.378 7.378 15.119 90 90 90 P4/ncc |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca 0 0 0 .00307 .00307 .00092 0 0 0 |
|
Cr 0 .5 .07951 .00171 .00171 .00127 0 0 0 |
|
Si .25310 .17208 .14801 .00185 .00189 .00084 0.00009 0.00003 -.00006 |
|
O1 .20819 .20819 .25 .00809 .00809 .00180 -.00125 0.00068 -.00068 |
|
O2 .45499 .24829 .12833 .00168 .00511 .00159 -.00067 -.00015 0.00050 |
|
O3 .10627 .25049 .08189 .00262 .00221 .00183 0.00049 -.00059 -.00005 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Grossular |
|
Lager G A, Rossman G R, Rotella F J, Schultz A J |
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American Mineralogist 72 (1987) 766-768 |
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Neutron-diffraction structure of a low-water grossular at 20K |
|
_database_code_amcsd 0001109 |
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11.843 11.843 11.843 90 90 90 Ia-3d |
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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) |
|
Ca .125 0 .25 .00001 .00020 .00020 0 0 .00001 |
|
Al 0 0 0 .00009 .00009 .00009 -.00003 -.00003 -.00003 |
|
Si .375 0 .25 .00001 .00005 .00005 0 0 0 |
|
O .03817 .04559 .65141 .00027 .00024 .00014 .00002 -.00004 .00004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Lager G A, Armbruster T, Rotella F J, Rossman G R |
|
American Mineralogist 74 (1989) 840-851 |
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OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
|
geometric-modeling studies |
|
sample SB-1 |
|
_database_code_amcsd 0001252 |
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12.057 12.057 12.057 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX 0 .25 .125 0.0075 0.0075 0.0048 .0015 0 0 |
|
FeY 0 0 0 .841 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002 |
|
AlY 0 0 0 .159 0.0044 0.0044 0.0044 -.0002 -.0002 -.0002 |
|
Si .375 0 .25 .960 0.0035 0.0038 0.0038 0 0 0 |
|
O .03923 .04842 .65500 0.0066 0.0075 0.0064 .0001 .0002 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Lager G A, Armbruster T, Rotella F J, Rossman G R |
|
American Mineralogist 74 (1989) 840-851 |
|
OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
|
geometric-modeling studies |
|
sample SB-2 |
|
_database_code_amcsd 0001253 |
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12.085 12.085 12.085 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaX 0 .25 .125 0.0079 0.0079 0.0049 .0021 0 0 |
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FeY 0 0 0 .752 0.0046 0.0046 0.0046 .0002 .0002 .0002 |
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AlY 0 0 0 .248 0.0046 0.0046 0.0046 .0002 .0002 .0002 |
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Si .375 0 .25 .915 0.0021 0.0028 0.0028 0 0 0 |
|
O .03880 .04845 .65454 0.0090 0.0072 0.0068 -.0008 .0015 -.0006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Andradite |
|
Lager G A, Armbruster T, Rotella F J, Rossman G R |
|
American Mineralogist 74 (1989) 840-851 |
|
OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
|
geometric-modeling studies |
|
sample SB-3 |
|
_database_code_amcsd 0001254 |
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12.106 12.106 12.106 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX 0 .25 .125 0.0086 0.0086 0.0055 .0024 0 0 |
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FeY 0 0 0 .798 0.0052 0.0052 0.0052 .0004 .0004 .0004 |
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AlY 0 0 0 .202 0.0052 0.0052 0.0052 .0004 .0004 .0004 |
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Si .375 0 .25 .860 0.0026 0.0030 0.0030 0 0 0 |
|
O .0387 .04860 .65441 0.0102 0.0083 0.0077 -.0008 .0017 -.0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hibschite |
|
Lager G A, Armbruster T, Rotella F J, Rossman G R |
|
American Mineralogist 74 (1989) 840-851 |
|
OH substitution in garnets: X-ray and neutron diffraction, infrared, and |
|
geometric-modeling studies |
|
_database_code_amcsd 0001255 |
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12.010 12.010 12.010 90 90 90 Ia-3d |
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atom x y z occ Biso |
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CaX 0 .25 .125 0.47 |
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AlY 0 0 0 0.66 |
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SiY .375 0 .25 .767 0.30 |
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O .03561 .04653 .64957 0.64 |
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D .0965 .0520 .6600 .233 1.71 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spessartine |
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Smyth J R, Madel R E, McCormick T C, Munoz J L, Rossman G R |
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American Mineralogist 75 (1990) 314-318 |
|
Crystal-structure refinement of a F-bearing spessartine garnet |
|
_database_code_amcsd 0001299 |
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11.628 11.628 11.628 90 90 90 Ia-3d |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn .125 0 .25 .89 .00066 .00124 .00124 0 0 .00022 |
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Fe .125 0 .25 .09 .00066 .00124 .00124 0 0 .00022 |
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Ca .125 0 .25 .02 .00066 .00124 .00124 0 0 .00022 |
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Al 0 0 0 .94 .00076 .00076 .00076 -.000076 -.000076 -.000076 |
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Fe 0 0 0 .06 .00076 .00076 .00076 -.000076 -.000076 -.000076 |
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Si .375 0 .25 .90 .00083 .00061 .00061 0 0 0 |
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Al .375 0 .25 .05 .00083 .00061 .00061 0 0 0 |
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O .0336 .0481 .6520 .89 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
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F .0336 .0481 .6520 .08 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
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OH .0336 .0481 .6520 .03 .00132 .00114 .00096 -.00002 -.00004 -.00014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
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 |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
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) |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
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 |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
sample M28658 annealed at 1090 C, from Maevatanana, Malagasy Republic |
|
_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) |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
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 |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
sample E2312 natural, from Sebastapol Twp., Ontario |
|
_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) |
|
Ca 0 .1675 .75 .0090 .0072 .0309 0 -.0013 0 |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
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 |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
sample E2312 annealed at 1090 C, from Sebastapol Twp., Ontario |
|
_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) |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
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 |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
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) |
|
Ca 0 .1686 .75 .0105 .0086 .0336 0 -.0022 0 |
|
Ti 0 .5 0 .0105 .0123 .0200 .0036 .0036 .0004 |
|
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 |
|
O3 .1033 .2895 .1188 .0130 .0130 .0169 .0022 .0060 .0016 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
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, |
|
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
sample M28173 annealed at 1090 C, from Gjerstad, Norway |
|
_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) |
|
Ca 0 .1678 .75 .0061 .0058 .0240 0 -.0018 0 |
|
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 |
|
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
|
| |
|
Titanite |
|
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, |
|
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
sample from Cardiff U Mine, Ontario, natural |
|
_database_code_amcsd 0001359 |
|
6.607 8.775 7.110 90 114.08 90 C2/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 .1687 .75 .0173 .0165 .0566 0 -.0041 0 |
|
Ti 0 .5 0 .0202 .0245 .0405 .0049 .0056 .0015 |
|
Si 0 .1835 .25 .0171 .0190 .0241 0 .0049 0 |
|
O1 0 .5709 .25 .0227 .0218 .0283 0 .0061 0 |
|
O2 .1859 .0664 .4094 .0217 .0274 .0316 .0026 .0039 -.0007 |
|
O3 .1019 .2904 .1194 .0198 .0257 .0322 .0031 .0079 .0033 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
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, |
|
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A |
|
American Mineralogist 76 (1991) 370-396 |
|
Alpha-decay damage in titanite |
|
sample from Cardiff U Mine, Ontario, annealed at 1090 C |
|
_database_code_amcsd 0001360 |
|
6.530 8.677 7.048 90 113.91 90 C2/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 .1669 .75 .0016 .0001 .0194 0 -.0033 0 |
|
Ti 0 .5 0 .0039 .0053 .0144 -.0001 .0018 .0049 |
|
Si 0 .1835 .25 .0023 .0010 .0024 0 .0016 0 |
|
O1 0 .5725 .25 .0070 .0018 .0001 0 .0000 0 |
|
O2 .1877 .0668 .4115 .0007 .0054 .0065 -.0009 .0000 .0010 |
|
O3 .1034 .2904 .1186 .0032 .0019 .0059 .0012 .0023 .0015 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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 #25 from Guanajuato |
|
Note: U(1,2) of WatB/NaB changed to match symmetry constraints |
|
_database_code_amcsd 0001415 |
|
10.410 10.410 13.845 90 90 120 P6/mcc |
|
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 .2437 .5 .0189 |
|
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 |
|
O3 .1160 .4730 .1804 0.0145 0.0138 0.0104 0.0074 -.0003 -.0028 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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 #33 from Tittling |
|
Note: U(1,2) of WatB/NaB/KC changed to match symmetry constraints |
|
_database_code_amcsd 0001416 |
|
10.404 10.404 13.825 90 90 120 P6/mcc |
|
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 .2410 .492 .0154 |
|
YA 1/3 2/3 .2410 .008 .0154 |
|
NaB 1/3 2/3 .0349 .060 0.0427 0.0427 0.0900 .02135 0 0 |
|
WatB 1/3 2/3 .0349 .180 0.0427 0.0427 0.0900 .02135 0 0 |
|
KC 0 0 .25 0.0183 0.0183 0.0204 .00915 0 0 |
|
Si1 .08168 .33625 .11257 0.0087 0.0103 0.0073 0.0047 -.0003 -.0007 |
|
Al2 0 .5 .25 .243 0.0098 0.0093 0.0081 0.0049 0 0 |
|
Be2 0 .5 .25 .757 0.0098 0.0093 0.0081 0.0049 0 0 |
|
O1 .0946 .3830 0 0.0298 0.0208 0.0068 0.0129 0 0 |
|
O2 .1951 .2759 .1340 0.0169 0.0230 0.0162 0.0145 -.0022 -.0024 |
|
O3 .1154 .4729 .1804 0.0131 0.0125 0.0112 0.0070 -.0006 -.0024 |
|
|
| Download AMC data (View Text File)
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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 #35 from east Siberia |
|
Note: U(1,2) of WatB/NaB changed to match symmetry constraints |
|
_database_code_amcsd 0001417 |
|
10.415 10.415 13.763 90 90 120 P6/mcc |
|
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 .2372 .5 .0159 |
|
WatB 1/3 2/3 .0250 .230 0.0361 0.0361 0.1214 .01805 0 0 |
|
NaB 1/3 2/3 .0250 .112 0.0361 0.0361 0.1214 .01805 0 0 |
|
KC 0 0 .25 0.0186 0.0186 0.0196 0.0093 0 0 |
|
Si1 .07988 .33542 .11324 0.0095 0.0112 0.0069 0.0052 -.0006 -.0011 |
|
Al2 0 .5 .25 .18 0.0080 0.0079 0.0083 0.0040 0 0 |
|
Be2 0 .5 .25 .82 0.0080 0.0079 0.0083 0.0040 0 0 |
|
O1 .0929 .3822 0 0.0332 0.0234 0.0073 0.0146 0 0 |
|
O2 .1939 .2758 .1347 0.0190 0.0256 0.0172 0.0159 -.0033 -.0045 |
|
O3 .1142 .4727 .1807 0.0157 0.0132 0.0112 0.0082 -.0002 -.0030 |
|
|
| Download AMC data (View Text File)
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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 #30 from Rossing |
|
_database_code_amcsd 0001418 |
|
10.396 10.396 13.781 90 90 120 P6/mcc |
|
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 .2390 .5 .0141 |
|
WatB 1/3 2/3 .0298 .235 0.0548 0.0548 0.0927 0.0274 0 0 |
|
NaB 1/3 2/3 .0298 .087 0.0548 0.0548 0.0927 0.0274 0 0 |
|
KC 0 0 .25 0.0172 0.0172 0.0207 0.0086 0 0 |
|
Si1 .0811 .3363 .1127 0.0075 0.0095 0.0074 0.0043 -.0005 -.0011 |
|
Al2 0 .5 .25 .217 0.0094 0.0048 0.0093 0.0047 0 0 |
|
Be2 0 .5 .25 .783 0.0094 0.0048 0.0093 0.0047 0 0 |
|
O1 .0940 .3837 0 0.0330 0.0225 0.0067 0.0155 0 0 |
|
O2 .1949 .2759 .1342 0.0159 0.0235 0.0188 0.0146 -.0034 -.0046 |
|
O3 .1147 .4733 .1809 0.0120 0.0110 0.0098 0.0060 -.0006 -.0023 |
|
|
| Download AMC data (View Text File)
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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 |
|
10.342 10.342 13.777 90 90 120 P6/mcc |
|
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 |
|
YA 1/3 2/3 .23572 .117 .0046 |
|
NaB 1/3 2/3 .0499 .012 0.0578 0.0578 0.0649 0.0289 0 0 |
|
KC 0 0 .25 0.0182 0.0182 0.0216 0.0091 0 0 |
|
Si1 .08132 .33844 .11249 0.0077 0.0107 0.0078 0.0047 -.0004 -.0013 |
|
Al2 0 .5 .25 .160 0.0104 0.0105 0.0083 0.0052 0 0 |
|
Be3 0 .5 .25 .840 0.0104 0.0105 0.0083 0.0052 0 0 |
|
O1 .0946 .3873 0 0.0319 0.0206 0.0080 0.0123 0 0 |
|
O2 .1959 .2779 .1333 0.0168 0.0244 0.0197 0.0154 -.0036 -.0052 |
|
O3 .1158 .4751 .1821 0.0118 0.0129 0.0113 0.0065 0.0005 -.0028 |
|
|
| Download AMC data (View Text File)
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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 |
|
_database_code_amcsd 0001420 |
|
10.340 10.340 13.758 90 90 120 P6/mcc |
|
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 .2314 .345 .0084 |
|
YA 1/3 2/3 .2314 .155 .0084 |
|
NaB 1/3 2/3 .050 .005 0.0238 0.0238 0.0327 0.0119 0 0 |
|
KC 0 0 .25 0.0172 0.0172 0.0197 0.0086 0 0 |
|
Si1 .08085 .3380 .11262 0.0069 0.0095 0.0051 0.0041 -.0002 -.0011 |
|
Al2 0 .5 .25 .12 0.0058 0.0048 0.0032 0.0029 0 0 |
|
Be2 0 .5 .25 .88 0.0058 0.0048 0.0032 0.0029 0 0 |
|
O1 .0941 .3872 0 0.0315 0.0203 0.0042 0.0129 0 0 |
|
O2 .1959 .2776 .1327 0.0156 0.0234 0.0175 0.0157 -.0037 -.0044 |
|
O3 .1155 .4747 .1822 0.0108 0.0112 0.0088 0.0069 -.0002 -.0027 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olenite |
|
Ertl A, Hughes J M, Prowatke S, Rossman G R, London D, Fritz E A |
|
American Mineralogist 88 (2003) 1369-1376 |
|
Mn-rich tourmaline from Austria: structure, chemistry, optical spectra, and |
|
relations to synthetic solid solutions |
|
Note: This sample may be named wrong |
|
Sample BT |
|
Locality: Eibenstein an der Thaya, Lower Austria |
|
_database_code_amcsd 0003156 |
|
15.9466 15.9466 7.1384 90 90 120 R3m |
|
atom x y z occ Uiso |
|
NaX 0 0 .25 .693 .0276 |
|
CaX 0 0 .25 .011 .0276 |
|
KX 0 0 .25 .002 .0276 |
|
AlY .12442 .06221 -.3585 .412 .0113 |
|
Mn2Y .12442 .06221 -.3585 .411 .0113 |
|
Fe2Y .12442 .06221 -.3585 .007 .0113 |
|
LiY .12442 .06221 -.3585 .126 .0113 |
|
AlZ .29797 .26132 -.3702 .0065 |
|
SiT .19196 .19011 .0178 .988 .00540 |
|
AlT .19196 .19011 .0178 .012 .00540 |
|
B .11005 .2201 .4707 .0103 |
|
O1 0 0 -.2007 .32 .046 |
|
F1 0 0 -.2007 .48 .046 |
|
OH1 0 0 -.2007 .25 .046 |
|
O2 .06171 .1234 .4976 .0226 |
|
O3 .2689 .13446 -.4716 .0121 |
|
O4 .09324 .1865 .0884 .0106 |
|
O5 .1874 .09368 .1111 .0097 |
|
O6 .19796 .18771 -.2072 .0093 |
|
O7 .28540 .28610 .0985 .0074 |
|
O8 .21028 .2711 .4591 .0099 |
|
H3 .268 .134 .439 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olenite |
|
Ertl A, Hughes J M, Prowatke S, Rossman G R, London D, Fritz E A |
|
American Mineralogist 88 (2003) 1369-1376 |
|
Mn-rich tourmaline from Austria: structure, chemistry, optical spectra, and |
|
relations to synthetic solid solutions |
|
Note: This sample may be named wrong |
|
Sample P6 |
|
Locality: Eibenstein an der Thaya, Lower Austria |
|
_database_code_amcsd 0003157 |
|
15.941 15.941 7.136 90 90 120 R3m |
|
atom x y z occ Uiso |
|
NaX 0 0 .25 .773 .0275 |
|
CaX 0 0 .25 .032 .0275 |
|
KX 0 0 .25 .004 .0275 |
|
AlY .12450 .06225 -.3575 .411 .0123 |
|
Mn2Y .12450 .06225 -.3575 .381 .0123 |
|
Fe2Y .12450 .06225 -.3575 .006 .0123 |
|
LiY .12450 .06225 -.3575 .161 .0123 |
|
TiY .12450 .06225 -.3575 .002 .0123 |
|
AlZ .29808 .26132 -.3695 .00786 |
|
SiT .19192 .19000 .0188 .971 .00680 |
|
AlT .19192 .19000 .0188 .029 .00680 |
|
B .11015 .2203 .4734 .0092 |
|
O1 0 0 -.2000 .19 .0487 |
|
OH1 0 0 -.2000 .33 .0487 |
|
F1 0 0 -.2000 .48 .0487 |
|
O2 .06142 .12284 .5004 .0231 |
|
O3 .2687 .13434 -.4710 .0129 |
|
O4 .09329 .18658 .0887 .0108 |
|
O5 .18716 .09358 .1110 .0111 |
|
O6 .19761 .18748 -.2059 .0101 |
|
O7 .28546 .28588 .0990 .0088 |
|
O8 .21016 .27115 .4602 .0109 |
|
H3 .271 .1355 .418 .06 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Fluorapatite |
|
Hughes J M, Ertl A, Bernhardt H J, Rossman G R, Rakovan J F |
|
American Mineralogist 89 (2004) 629-632 |
|
Mn-rich fluorapatite from Autria: Crystal structure, chemical analysis, and |
|
spectroscopic investigations |
|
_database_code_amcsd 0003527 |
|
9.3429 9.3429 6.8110 90 90 120 P6_3/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) |
|
Ca1 1/3 2/3 -.00256 .72 .0131 .0137 .0137 .0118 .00683 0 0 |
|
Mn1 1/3 2/3 -.00256 .28 .0131 .0137 .0137 .0118 .00683 0 0 |
|
Ca2 .75861 .75194 .25 .96 .0124 .0139 .0124 .0115 .0069 0 0 |
|
Mn2 .75861 .75194 .25 .04 .0124 .0139 .0124 .0115 .0069 0 0 |
|
P .60081 .97137 .25 .0095 .0091 .0079 .0117 .0043 0 0 |
|
O1 .6690 .15855 .25 .0159 .0202 .0086 .0190 .0074 0 0 |
|
O2 .4111 .8767 .25 .0288 .0096 .0138 .062 .0048 0 0 |
|
O3 .6591 .91763 .0701 .0274 .0537 .0246 .0156 .0284 .0142 .0066 |
|
F 0 0 .25 .0305 .0176 .0176 .056 .0088 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Apatite-(CaF) |
|
Hughes J M, Ertl A, Bernhardt H J, Rossman G R, Rakovan J F |
|
American Mineralogist 89 (2004) 629-632 |
|
Mn-rich fluorapatite from Autria: Crystal structure, chemical analysis, and |
|
spectroscopic investigations |
|
_database_code_amcsd 0003528 |
|
9.3429 9.3429 6.8110 90 90 120 P6_3/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) |
|
Ca1 1/3 2/3 -.00256 .72 .0131 .0137 .0137 .0118 .00683 0 0 |
|
Mn1 1/3 2/3 -.00256 .28 .0131 .0137 .0137 .0118 .00683 0 0 |
|
Ca2 .75861 .75194 .25 .96 .0124 .0139 .0124 .0115 .0069 0 0 |
|
Mn2 .75861 .75194 .25 .04 .0124 .0139 .0124 .0115 .0069 0 0 |
|
P .60081 .97137 .25 .0095 .0091 .0079 .0117 .0043 0 0 |
|
O1 .6690 .15855 .25 .0159 .0202 .0086 .0190 .0074 0 0 |
|
O2 .4111 .8767 .25 .0288 .0096 .0138 .062 .0048 0 0 |
|
O3 .6591 .91763 .0701 .0274 .0537 .0246 .0156 .0284 .0142 .0066 |
|
F 0 0 .25 .0305 .0176 .0176 .056 .0088 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rossmanite |
| |
Ertl A, Rossman G R, Hughes J M, Prowatke S, Ludwig T |
|
American Mineralogist 90 (2005) 481-487 |
|
Mn-bearing "oxy-rossmanite" with tetrahedrally-coordinated Al and B from |
|
Austria: Structure, chemistry, and infrared and optical spectroscopic study |
|
Sample: REDT1 |
|
Reported formula: (Na.46 Ca.01) (Al2.37 Li.33 Mn2+.25 Fe2+.04 Ti4+.01) Al6 |
|
(Si5.47 Al.28 B.25) O18 (BO3)3 [(OH)2.85 O.15] [O.86 (OH).10 F.04] |
|
Tourmaline |
|
Locality: Eibenstein an der Thaya, Lower Austria |
|
_database_code_amcsd 0003738 |
|
15.8031 15.8031 7.0877 90 90 120 R3m |
|
atom x y z occ Uiso |
|
NaX 0 0 .25 .46 .0275 |
|
CaX 0 0 .25 .01 .0275 |
|
AlY .12146 .06073 -.3362 .790 .00814 |
|
LiY .12146 .06073 -.3362 .110 .00814 |
|
Mn2Y .12146 .06073 -.3362 .083 .00814 |
|
Fe2Y .12146 .06073 -.3362 .013 .00814 |
|
Ti4Y .12146 .06073 -.3362 .003 .00814 |
|
AlZ .29651 .25999 -.3643 .00762 |
|
SiT .19154 .18958 .0303 .912 .00598 |
|
BT .19154 .18958 .0303 .042 .00598 |
|
AlT .19154 .18958 .0303 .047 .00598 |
|
B .10956 .21912 .4803 .0077 |
|
O1 0 0 -.2052 .86 .0149 |
|
OH1 0 0 -.2052 .10 .0149 |
|
F1 0 0 -.2052 .04 .0149 |
|
O2 .06065 .12131 .5205 .0130 |
|
O3 .25787 .12893 -.4636 .0126 |
|
O4 .09524 .19049 .1043 .0124 |
|
O5 .18806 .09403 .1258 .0127 |
|
O6 .19340 .18302 -.1974 .00945 |
|
O7 .28717 .28662 .1044 .00906 |
|
O8 .20959 .27052 .4649 .00910 |
|
H3 .251 .1256 .423 .95 .053 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rossmanite |
| |
Ertl A, Rossman G R, Hughes J M, Prowatke S, Ludwig T |
|
American Mineralogist 90 (2005) 481-487 |
|
Mn-bearing "oxy-rossmanite" with tetrahedrally-coordinated Al and B from |
|
Austria: Structure, chemistry, and infrared and optical spectroscopic study |
|
Sample: REDT4 |
|
Reported formula: (Na.46 Ca.01) (Al2.35 Li.32 Mn2+.28 Fe2+.04 Ti4+.01) Al6 |
|
(Si5.51 Al.25 B.24) O18 (BO3)3 [(OH)2.80 O.20] [O.86 (OH).10 F.04] |
|
Tourmaline |
|
Locality: Eibenstein an der Thaya, Lower Austria |
|
_database_code_amcsd 0003739 |
|
15.8171 15.8171 7.0935 90 90 120 R3m |
|
atom x y z occ Uiso |
|
NaX 0 0 .25 .46 .0278 |
|
CaX 0 0 .25 .01 .0278 |
|
AlY .12150 .06075 -.3364 .783 .0087 |
|
LiY .12150 .06075 -.3364 .107 .0087 |
|
Mn2Y .12150 .06075 -.3364 .093 .0087 |
|
Fe2Y .12150 .06075 -.3364 .013 .0087 |
|
Ti4Y .12150 .06075 -.3364 .004 .0087 |
|
AlZ .29652 .26001 -.3646 .00795 |
|
SiT .19152 .18960 .0302 .918 .00585 |
|
AlT .19152 .18960 .0302 .042 .00585 |
|
BT .19152 .18960 .0302 .040 .00585 |
|
B .10969 .21937 .4801 .0084 |
|
O1 0 0 -.2049 .86 .0148 |
|
OH1 0 0 -.2049 .10 .0148 |
|
F1 0 0 -.2049 .04 .0148 |
|
O2 .06064 .12128 .5202 .0134 |
|
O3 .25794 .12897 -.4638 .0128 |
|
O4 .09530 .19060 .1038 .0133 |
|
O5 .18804 .09402 .1252 .0138 |
|
O6 .19336 .18311 -.1976 .0101 |
|
O7 .28715 .28675 .1038 .0093 |
|
O8 .20954 .27049 .4646 .0098 |
|
H3 .246 .1231 .415 .933 .054 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brearleyite |
| |
Ma C, Connolly H C, Beckett J R, Tschauner O, Rossman G R, Kampf A R, Zega T J, |
|
Sweeney Smith S A, Schrader D L |
| |
American Mineralogist 96 (2011) 1199-1206 |
|
Brearleyite, Ca12Al14O32Cl2, a new alteration mineral from the NWA 1934 meteorite |
|
Locality: Northwest Africa 1934 CV3 carbonaceous chondrite |
|
_database_code_amcsd 0018484 |
|
11.98 11.98 11.98 90 90 90 I-43d |
|
atom x y z occ |
|
Ca1 .615 0 .25 .77 |
|
Ca2 .555 0 .25 .34 |
|
Al1 .013 .013 .013 |
|
Al2 .875 0 .25 |
|
O1 .792 .095 .30 |
|
O2 .170 .170 .170 |
|
Cl .375 0 .25 .37 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Plumbophyllite |
| |
Kampf A R, Rossman G R, Housley R M |
| |
American Mineralogist 94 (2009) 1198-1204 |
|
Plumbophyllite, a new species from the Blue Bell claims near Baker, San Bernardino |
|
County, California |
|
Locality: Blue Bell claims near Baker, San Bernardino County, California, USA |
|
_database_code_amcsd 0004972 |
|
13.2083 9.7832 8.6545 90 90 90 Pbcn |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .53131 .18997 .46446 .01220 .0096 .0135 .0135 .00025 .00015 -.00134 |
|
Si1 .2749 .1825 .3184 .0071 .0071 .0067 .0075 .0009 .0004 .0005 |
|
Si2 .3044 .0755 .6398 .0072 .0070 .0070 .0075 .0015 .0012 -.0002 |
|
O1 .3926 .2162 .3017 .0134 .011 .017 .012 -.001 .000 .002 |
|
O2 .2433 -.0594 .6989 .0118 .012 .011 .013 -.001 .001 .003 |
|
O3 .2996 .1899 .7771 .0135 .015 .013 .013 .006 -.005 -.003 |
|
O4 .2416 .1370 .4927 .0108 .012 .014 .006 .001 .002 .004 |
|
O5 .4179 .0378 .5937 .0140 .011 .012 .019 .004 .005 .003 |
|
Wat .4610 .4439 .6173 .5 .071 .012 .043 .159 .007 .043 -.026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Lager G A, Xie Q, Ross F K, Rossman G R, Armbruster T, Rotella F J, Schultz A J |
|
The Canadian Mineralogist 37 (1999) 763-768 |
|
Hydrogen-atom positions in P4/nnc vesuvianite |
|
_database_code_amcsd 0005604 |
|
15.533 15.533 11.785 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 -.25 .25 .25 .0141 .0160 .0076 .0186 0 0 0 |
|
CaX2 -.18912 .04467 .37925 .0122 .0092 .0081 .0194 .0010 -.0014 -.0004 |
|
CaX3 -.10081 -.18092 .88893 .0225 .0123 .0116 .0436 .0042 -.0077 -.0057 |
|
CaX4 -.25 -.25 .14809 .0213 .0160 .0162 .0320 0 0 0 |
|
MgY1 -.25 -.25 .03866 .67 .0147 .0044 .0044 .0353 0 0 0 |
|
FeY1 -.25 -.25 .03866 .33 .0147 .0044 .0044 .0353 0 0 0 |
|
AlY2 0 0 0 .0070 .0034 .0037 .0139 .0017 .0007 .0029 |
|
MgY3 -.11277 .1213 .12610 .25 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
AlY3 -.11277 .1213 .12610 .59 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
FeY3 -.11277 .1213 .12610 .14 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
TiY3 -.11277 .1213 .12610 .02 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
SiZ1 -.25 .25 0 .0049 .0049 .0049 .0050 0 0 0 |
|
SiZ2 -.18061 .04075 .87166 .0078 .0053 .0037 .0143 -.0001 .0007 .0010 |
|
SiZ3 -.08374 -.15045 .36392 .0087 .0073 .0039 .0149 .0011 .0029 -.0009 |
|
O1 -.22076 .17280 .08532 .0097 .0097 .0042 .0151 .0006 -.0006 .0010 |
|
O2 -.11709 .16033 .28020 .0101 .0060 .0078 .0166 -.0011 -.0030 .0001 |
|
O3 -.04733 .22270 .07472 .0093 .0066 .0037 .0177 .0004 -.0008 -.0019 |
|
O4 -.06106 .10596 .46961 .0093 .0072 .0037 .0171 .0007 -.0020 .0007 |
|
O5 -.17072 .01384 .17913 .0125 .0081 .0100 .0193 .0051 .0005 -.0006 |
|
O6 -.12029 -.27291 .05820 .0146 .0172 .0066 .0200 .0028 .0030 .0045 |
|
O7 .05582 .17305 .32111 .0132 .0045 .0142 .0210 .0024 .0019 -.0011 |
|
O8 -.06069 -.09109 .06732 .0096 .0043 .0057 .0189 .0000 .0028 .0015 |
|
O9 -.14504 -.14504 .25 .0120 .0100 .0100 .0159 -.0056 -.0014 .0014 |
|
O10 -.25 -.25 .86539 .0168 .0059 .0059 .0385 0 0 0 |
|
O11 -.00309 .06136 .13598 .82 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
|
F11 -.00309 .06136 .13598 .18 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
|
H1 .45923 .48144 .30831 .1322 .1131 .2229 .0606 .1282 -.0302 -.0632 |
|
H2 .25 .25 .28069 .0832 .0291 .0291 .1914 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Herd C D K, Peterson R C, Rossman G R |
|
The Canadian Mineralogist 38 (2000) 1193-1199 |
|
Violet-colored diopside from Southern Baffin Island, Nunavut, Canada |
|
Locality: Southern Baffin Island, Nunavut, Canada |
|
_database_code_amcsd 0005694 |
|
9.730 8.873 5.275 90 105.95 90 C2/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 .9080 .25 .86 .0043 .0052 .0036 0 .0007 0 |
|
Al1 0 .9080 .25 .06 .0043 .0052 .0036 0 .0007 0 |
|
Fe1 0 .9080 .25 .05 .0043 .0052 .0036 0 .0007 0 |
|
Ti1 0 .9080 .25 .02 .0043 .0052 .0036 0 .0007 0 |
|
Ca2 0 .3021 .25 .96 .0097 .0077 .0055 0 .0006 0 |
|
Na2 0 .3021 .25 .04 .0097 .0077 .0055 0 .0006 0 |
|
Si .28650 .09339 .2284 .95 .0037 .0056 .0044 .0001 .0010 -.0005 |
|
Al .28650 .09339 .2284 .05 .0037 .0056 .0044 .0001 .0010 -.0005 |
|
O1 .1148 .0865 .1407 .99 .0051 .0103 .0078 .0008 .0017 -.0009 |
|
OH1 .1148 .0865 .1407 .01 .0051 .0103 .0078 .0008 .0017 -.0009 |
|
O2 .3612 .2514 .3178 .99 .0109 .0075 .0081 -.0003 .0025 .0004 |
|
OH2 .3612 .2514 .3178 .01 .0109 .0075 .0081 -.0003 .0025 .0004 |
|
O3 .3513 .0177 .9947 .99 .0062 .0102 .0065 -.0006 .0012 -.0028 |
|
OH3 .3513 .0177 .9947 .01 .0062 .0102 .0065 -.0006 .0012 -.0028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olenite |
|
Cempirek J, Novak M, Ertl A, Hughes J M, Rossman G R, Dyar D |
|
The Canadian Mineralogist 44 (2006) 23-60 |
|
Fe-bearing olenite with tetrahedrally coordinated Al |
|
from an abyssal pegmatite at Kutna Hora, Czech Republic: |
|
structure, crystal chemistry, optical and xanes spectra |
|
Locality: Kutna Hora, Czech Republic |
|
_database_code_amcsd 0006068 |
|
15.8838 15.8838 7.1056 90 90 120 R3m |
|
atom x y z occ Uiso |
|
NaX 0 0 .75 .54 .0206 |
|
CaX 0 0 .75 .14 .0206 |
|
KX 0 0 .75 .01 .0206 |
|
AlY .87802 .93901 .3328 .72 .00940 |
|
Fe2+Y .87802 .93901 .3328 .26 .00940 |
|
Mn2+Y .87802 .93901 .3328 .02 .00940 |
|
AlZ .70287 .73930 .3595 .98 .00786 |
|
MgZ .70287 .73930 .3595 .02 .00786 |
|
SiT .80806 .81011 .9667 .93 .00628 |
|
AlT .80806 .81011 .9667 .07 .00628 |
|
B .89037 .78075 .5162 .0094 |
|
O1W 0 0 .1965 .99 .0226 |
|
FW 0 0 .1965 .01 .0226 |
|
O2 .93921 .87843 .4794 .0164 |
|
O3V .73841 .86921 .4605 .0142 |
|
O4 .90572 .81145 .8948 .0141 |
|
O5 .81252 .90626 .8717 .0147 |
|
O6 .80460 .81545 .1944 .0110 |
|
O7 .71296 .71324 .8910 .00969 |
|
O8 .79067 .72982 .5309 .0107 |
|
H3V .741 .8703 .580 .415 .059 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Groat L A, Rossman G R, Dyar M D, Turner D, Piccoli P M B, |
|
Schultz A J, Ottolini L |
| |
The Canadian Mineralogist 48 (2010) 597-613 |
|
Crystal chemistry of dark blue aquamarine from the True Blue showing, |
|
Yukon Territory, Canada |
|
Note: X-ray |
|
Locality: True Blue showing, Yukon Territory, Canada |
|
_database_code_amcsd 0006282 |
|
9.2909 9.2909 9.1996 90 90 120 P6/mcc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .5 0 .25 .0087 .0096 .008 .0078 .0041 0 0 |
|
Al 1/3 2/3 .25 .678 .0058 .0055 .0055 .0065 .0027 0 0 |
|
Mg 1/3 2/3 .25 .129 .0058 .0055 .0055 .0065 .0027 0 0 |
|
Fe 1/3 2/3 .25 .192 .0058 .0055 .0055 .0065 .0027 0 0 |
|
Si .38506 .11197 0 .0057 .0060 .0055 .0059 .0031 0 0 |
|
O1 .3044 .2300 0 .0138 .0144 .0121 .0194 .0100 0 0 |
|
O2 .49435 .14133 .14509 .0106 .0134 .0130 .0079 .0084 -.0024 -.0003 |
|
Na 0 0 0 .425 .017 .011 .011 .028 .0055 0 0 |
|
OW 0 0 .25 .912 .049 .060 .060 .028 .030 0 0 |
|
H .0 .09 .19 .912 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Groat L A, Rossman G R, Dyar M D, Turner D, Piccoli P M B, |
|
Schultz A J, Ottolini L |
| |
The Canadian Mineralogist 48 (2010) 597-613 |
|
Crystal chemistry of dark blue aquamarine from the True Blue showing, |
|
Yukon Territory, Canada |
|
Note: neutron |
|
Locality: True Blue showing, Yukon Territory, Canada |
|
_database_code_amcsd 0006283 |
|
9.258 9.258 9.156 90 90 120 P6/mcc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .5 0 .25 .0073 .0078 .0074 .0067 .0037 0 0 |
|
Al 1/3 2/3 .25 .678 .0056 .0056 .0056 .0056 .0028 0 0 |
|
Mg 1/3 2/3 .25 .129 .0056 .0056 .0056 .0056 .0028 0 0 |
|
Fe 1/3 2/3 .25 .192 .0056 .0056 .0056 .0056 .0028 0 0 |
|
Si .3855 .1123 0 .0052 .0057 .0052 .0050 .0029 0 0 |
|
O1 .3047 .2302 0 .0113 .0118 .0112 .0151 .0089 0 0 |
|
O2 .49500 .14196 .14519 .0089 .0110 .0124 .0061 .0080 -.0011 -.0006 |
|
Na 0 0 0 .432 .011 .009 .009 .015 .004 0 0 |
|
OW 0 0 .25 .912 .0186 .021 .021 .014 .0105 0 0 |
|
H .025 .094 .181 .912 .052 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dravite |
|
Hughes J M, Rakovan J, Ertl A, Rossman G R, Baksheev I, Bernhardt H-J |
| |
The Canadian Mineralogist 49 (2011) 29-40 |
|
Dissymmetrization in tourmaline: the atomic arrangement of sectorally zoned |
|
triclinic Ni-bearing dravite |
|
Locality: Berezovskoe gold deposit, Middle Urals, Russia |
|
_database_code_amcsd 0018457 |
|
15.903 15.9118 7.2304 90.063 89.793 119.742 P1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 0 0 .25 .96 .0267 .026 .028 .026 .013 .005 .004 |
|
Sia .8575 .5240 .3510 .0047 .0037 .0046 .0053 .0016 .0009 .0011 |
|
Sib .6633 .5231 .3490 .0050 .0051 .0047 .0057 .0030 .0010 .0004 |
|
Sic .4768 .3355 .3508 .0052 .0043 .0049 .0064 .0024 .0015 .0012 |
|
Sid .8564 .3355 .3542 .0049 .0046 .0052 .0056 .0029 .0002 .0017 |
|
Sie .6634 .1423 .3543 .0048 .0039 .0051 .0057 .0024 .0008 .0020 |
|
Sif .4762 .1422 .3527 .0049 .0044 .0048 .0060 .0028 .0016 .0020 |
|
AlaY .6049 .3939 -.0125 .292 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
MgaY .6049 .3939 -.0125 .344 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
FeaY .6049 .3939 -.0125 .364 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
AlbY .7891 .3944 -.0098 .375 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
MgbY .7891 .3944 -.0098 .344 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
CrbY .7891 .3944 -.0098 .022 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
FebY .7891 .3944 -.0098 .269 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
AlcY .6043 .2097 -.0088 .399 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
MgcY .6043 .2097 -.0088 .098 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
CrcY .6043 .2097 -.0088 .238 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
NicY .6043 .2097 -.0088 .112 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
AlaZ .6305 .7026 .2960 .936 .0034 .0031 .0033 .0036 .0014 .0005 -.0000 |
|
MgaZ .6305 .7026 .2960 .064 .0034 .0031 .0033 .0036 .0014 .0005 -.0000 |
|
AlbZ .9632 .7024 .6287 .801 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
MgbZ .9632 .7024 .6287 .166 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
NibZ .9632 .7024 .6287 .033 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
AlcZ .0715 .7027 .2956 .946 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
MgcZ .0715 .7027 .2956 .045 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
NicZ .0715 .7027 .2956 .010 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
AldZ .7381 .7022 .6284 .387 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
MgdZ .7381 .7022 .6284 .542 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
VdZ .7381 .7022 .6284 .031 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
FedZ .7381 .7022 .6284 .002 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
TidZ .7381 .7022 .6284 .039 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
AleZ .9629 .2613 .6289 .915 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
MgeZ .9629 .2613 .6289 .082 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
NieZ .9629 .2613 .6289 .003 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
AlfZ .9643 .5948 -.0380 .629 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
MgfZ .9643 .5948 -.0380 .316 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
CrfZ .9643 .5948 -.0380 .055 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
B1 .7805 .8905 .4686 .0082 .009 .010 .008 .006 .002 .003 |
|
B2 .7752 .5522 -.1934 .0075 .006 .009 .007 .004 .002 .002 |
|
B3 .1099 .8892 .4754 .0081 .006 .006 .010 .001 .003 .005 |
|
O1a .6653 .3307 .1192 .0127 .013 .014 .013 .008 .001 -.001 |
|
O2a .5448 .2700 -.1586 .0010 .006 .011 .010 .003 .002 .003 |
|
O2b .7259 .2699 -.1543 .0100 .010 .012 .011 .008 .001 .003 |
|
O2c .7278 .4539 -.1604 .0099 .009 .007 .012 .003 .002 -.000 |
|
O3a .5351 .4637 -.1352 .0125 .014 .012 .003 .000 .001 .001 |
|
H3a .529 .453 -.229 .00 |
|
O3b .8763 .7469 .5287 .0148 .017 .026 .005 .013 .001 -.000 |
|
H3b .874 .744 .45 .02 |
|
O3c .9251 .4605 -.1374 .0138 .029 .020 .003 .020 .000 .001 |
|
H3c .926 .460 -.251 .05 |
|
O4a .7604 .5238 .4208 .0100 .005 .016 .011 .007 .001 .000 |
|
O4b .4790 .2406 .4255 .0114 .021 .007 .011 .011 .004 .004 |
|
O4c .7567 .2427 .4238 .0111 .006 .008 .010 -.003 .002 .003 |
|
O5a .5747 .4248 .4424 .0091 .005 .006 .012 -.001 -.003 .003 |
|
O5b .5714 .1463 .4485 .0093 .008 .015 .009 .009 .001 .003 |
|
O5c .8500 .4268 .4448 .0093 .013 .007 .011 .007 .002 .002 |
|
O6a .8593 .5164 .1291 .0110 .014 .015 .007 .009 .000 -.001 |
|
O6b .6548 .5166 .1270 .0098 .011 .011 .006 .004 -.002 -.002 |
|
O6c .6554 .1393 .1324 .0089 .011 .012 .005 .007 -.001 .003 |
|
O6d .8617 .3445 .1315 .007 .009 .009 .004 .005 .002 .003 |
|
O6e .4813 .3429 .1281 .0085 .008 .009 .008 .004 .002 .003 |
|
O6f .4853 .1433 .1326 .0098 .011 .011 .008 .006 .005 .003 |
|
O7a .6611 .6166 .4212 .0102 .014 .008 .011 .007 .002 .001 |
|
O7b .9524 .6191 .4257 .0081 .006 .006 .007 -.001 -.002 -.002 |
|
O7c .6685 .0509 .4318 .0088 .010 .008 .011 .006 .004 .007 |
|
O7d .3797 .0487 .4263 .0072 .005 .007 .009 .003 .002 .002 |
|
O7e .3823 .3351 .4271 .0107 .004 .014 .014 .005 .003 -.001 |
|
O7f .9468 .3308 .4354 .0103 .011 .014 .010 .009 -.003 .001 |
|
O8a .8742 .6019 -.2133 .0123 .007 .012 .020 .006 .006 .006 |
|
O8b .0620 .7907 .4573 .0100 .007 .008 .012 .001 .003 -.003 |
|
O8c .2088 .9398 .4606 .0084 .007 .005 .010 .001 .003 -.001 |
|
O8d .7297 .7924 .4452 .0103 .011 .008 .015 .006 -.004 -.002 |
|
O8e .0652 .6082 .1286 .0100 .011 .007 .014 .006 -.002 -.001 |
|
O8f .0591 .2678 .4669 .0107 .009 .009 .015 .0054 .0032 .0038 |
|
Na1 .3333 .6667 .9167 .96 .0267 .026 .028 .026 .013 .005 .004 |
|
Sia .1908 .1907 .0177 .0047 .0037 .0046 .0053 .0016 .0009 .0011 |
|
Sib .9966 .1898 .0157 .0050 .0051 .0047 .0057 .0030 .0010 .0004 |
|
Sic .8101 .0022 .0175 .0052 .0043 .0049 .0064 .0024 .0015 .0012 |
|
Sid .1897 .0022 .0209 .0049 .0046 .0052 .0056 .0029 .0002 .0017 |
|
Sie .9967 .8090 .0210 .0048 .0039 .0051 .0057 .0024 .0008 .0020 |
|
Sif .8095 .8089 .0194 .0049 .0044 .0048 .0060 .0028 .0016 .0020 |
|
AlaY .9382 .0606 .6542 .292 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
MgaY .9382 .0606 .6542 .344 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
FeaY .9382 .0606 .6542 .364 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
AlbY .1224 .0611 .6569 .375 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
MgbY .1224 .0611 .6569 .344 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
CrbY .1224 .0611 .6569 .022 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
FebY .1224 .0611 .6569 .269 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
AlcY .9376 .8764 .6579 .399 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
MgcY .9376 .8764 .6579 .098 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
CrcY .9376 .8764 .6579 .238 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
NicY .9376 .8764 .6579 .112 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
AlaZ .9638 .3693 .9627 .936 .0034 .0031 .0033 .0036 .0014 .0005 -.0000 |
|
MgaZ .9638 .3693 .9627 .064 .0034 .0031 .0033 .0036 .0014 .0005 -.0000 |
|
AlbZ .2965 .3691 .2954 .801 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
MgbZ .2965 .3691 .2954 .166 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
NibZ .2965 .3691 .2954 .033 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
AlcZ .4048 .3694 .9623 .946 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
MgcZ .4048 .3694 .9623 .045 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
NicZ .4048 .3694 .9623 .010 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
AldZ .0714 .3689 .2951 .387 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
MgdZ .0714 .3689 .2951 .542 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
VdZ .0714 .3689 .2951 .031 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
FedZ .0714 .3689 .2951 .002 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
TidZ .0714 .3689 .2951 .039 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
AleZ .2962 .9280 .2956 .915 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
MgeZ .2962 .9280 .2956 .082 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
NieZ .2962 .9280 .2956 .003 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
AlfZ .2976 .2615 .6287 .629 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
MgfZ .2976 .2615 .6287 .316 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
CrfZ .2976 .2615 .6287 .055 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
B1 .1138 .5572 .1353 .0082 .009 .010 .008 .006 .002 .003 |
|
B2 .1085 .2189 .4733 .0075 .006 .009 .007 .004 .002 .002 |
|
B3 .4432 .5559 .1421 .0081 .006 .006 .010 .001 .003 .005 |
|
O1a .9986 .9974 .7859 .0127 .013 .014 .013 .008 .001 -.001 |
|
O2a .8781 .9367 .5081 .0010 .006 .011 .010 .003 .002 .003 |
|
O2b .0592 .9366 .5124 .0100 .010 .012 .011 .008 .001 .003 |
|
O2c .0611 .1206 .5063 .0099 .009 .007 .012 .003 .002 -.000 |
|
O3a .8684 .1304 .5315 .0125 .014 .012 .003 .000 .001 .001 |
|
H3a .8623 .1197 .4377 .00 |
|
O3b .2096 .4136 .1954 .0148 .017 .026 .005 .013 .001 -.000 |
|
H3b .2073 .4107 .1167 .02 |
|
O3c .2584 .1272 .5293 .0138 .029 .020 .003 .020 .000 .001 |
|
H3c .2593 .1267 .4157 .05 |
|
O4a .0937 .1905 .0875 .0100 .005 .016 .011 .007 .001 .000 |
|
O4b .8123 .9073 .0922 .0114 .021 .007 .011 .011 .004 .004 |
|
O4c .0900 .9094 .0905 .0111 .006 .008 .010 -.003 .002 .003 |
|
O5a .9080 .0915 .1091 .0091 .005 .006 .012 -.001 -.003 .003 |
|
O5b .9047 .8130 .1152 .0093 .008 .015 .009 .009 .001 .003 |
|
O5c .1833 .0935 .1115 .0093 .013 .007 .011 .007 .002 .002 |
|
O6a .1926 .1831 .7958 .0110 .014 .015 .007 .009 .000 -.001 |
|
O6b .9881 .1833 .7937 .0098 .011 .011 .006 .004 -.002 -.002 |
|
O6c .9887 .8060 .7991 .0089 .011 .012 .005 .007 -.001 .003 |
|
O6d .1950 .0112 .7982 .007 .009 .009 .004 .005 .002 .003 |
|
O6e .8146 .0096 .7948 .0085 .008 .009 .008 .004 .002 .003 |
|
O6f .8186 .8100 .7993 .0098 .011 .011 .008 .006 .005 .003 |
|
O7a .9944 .2833 .0879 .0102 .014 .008 .011 .007 .002 .001 |
|
O7b .2857 .2858 .0924 .0081 .006 .006 .007 -.001 -.002 -.002 |
|
O7c .0018 .7176 .0985 .0088 .010 .008 .011 .006 .004 .007 |
|
O7d .7130 .7154 .0930 .0072 .005 .007 .009 .003 .002 .002 |
|
O7e .7156 .0018 .0938 .0107 .004 .014 .014 .005 .003 -.001 |
|
O7f .2801 .9975 .1021 .0103 .011 .014 .010 .009 -.003 .001 |
|
O8a .2075 .2686 .4534 .0123 .007 .012 .020 .006 .006 .006 |
|
O8b .3953 .4574 .1240 .0100 .007 .008 .012 .001 .003 -.003 |
|
O8c .5421 .6065 .1273 .0084 .007 .005 .010 .001 .003 -.001 |
|
O8d .0630 .4591 .1119 .0103 .011 .008 .015 .006 -.004 -.002 |
|
O8e .3985 .2749 .7953 .0100 .011 .007 .014 .006 -.002 -.001 |
|
O8f .3924 .9345 .1336 .0107 .009 .009 .015 .0054 .0032 .0038 |
|
Na1 .6667 .3333 .5833 .96 .0267 .026 .028 .026 .013 .005 .004 |
|
Sia .5242 .8573 .6843 .0047 .0037 .0046 .0053 .0016 .0009 .0011 |
|
Sib .3300 .8564 .6823 .0050 .0051 .0047 .0057 .0030 .0010 .0004 |
|
Sic .1435 .6688 .6841 .0052 .0043 .0049 .0064 .0024 .0015 .0012 |
|
Sid .5231 .6688 .6875 .0049 .0046 .0052 .0056 .0029 .0002 .0017 |
|
Sie .3301 .4756 .6876 .0048 .0039 .0051 .0057 .0024 .0008 .0020 |
|
Sif .1429 .4755 .6860 .0049 .0044 .0048 .0060 .0028 .0016 .0020 |
|
AlaY .2716 .7272 .3208 .292 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
MgaY .2716 .7272 .3208 .344 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
FeaY .2716 .7272 .3208 .364 .0084 .0060 .0070 .0105 .0020 .0021 -.0003 |
|
AlbY .4558 .7277 .3235 .375 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
MgbY .4558 .7277 .3235 .344 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
CrbY .4558 .7277 .3235 .022 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
FebY .4558 .7277 .3235 .269 .0078 .0072 .0060 .0110 .0038 -.0009 .0015 |
|
AlcY .2710 .5430 .3245 .399 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
MgcY .2710 .5430 .3245 .098 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
CrcY .2710 .5430 .3245 .238 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
NicY .2710 .5430 .3245 .112 .0071 .0050 .0072 .0096 .0036 .0029 .0041 |
|
AlaZ .2972 .0359 .6293 .936 .0034 .0031 .0033 .0036 .0014 .0005 -.0000 |
|
MgaZ .2972 .0359 .6293 .064 .0034 .0031 .0033 .0036 .0014 .0005 -.0000 |
|
AlbZ .6299 .0357 .9620 .801 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
MgbZ .6299 .0357 .9620 .166 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
NibZ .6299 .0357 .9620 .033 .0048 .0037 .0051 .0053 .0020 .0021 .0019 |
|
AlcZ .7382 .0360 .6289 .946 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
MgcZ .7382 .0360 .6289 .045 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
NicZ .7382 .0360 .6289 .010 .0046 .0052 .0050 .0040 .0029 .0006 .0006 |
|
AldZ .4048 .0355 .9617 .387 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
MgdZ .4048 .0355 .9617 .542 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
VdZ .4048 .0355 .9617 .031 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
FedZ .4048 .0355 .9617 .002 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
TidZ .4048 .0355 .9617 .039 .0065 .0066 .0072 .0073 .0047 .0011 .0021 |
|
AleZ .6296 .5946 .9622 .915 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
MgeZ .6296 .5946 .9622 .082 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
NieZ .6296 .5946 .9622 .003 .0043 .0027 .0059 .0047 .0024 .0018 .0024 |
|
AlfZ .6310 .9281 .2953 .629 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
MgfZ .6310 .9281 .2953 .316 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
CrfZ .6310 .9281 .2953 .055 .0061 .0060 .0080 .0057 .0044 .0003 .0018 |
|
B1 .4472 .2238 .8019 .0082 .009 .010 .008 .006 .002 .003 |
|
B2 .4419 .8855 .1399 .0075 .006 .009 .007 .004 .002 .002 |
|
B3 .7766 .2225 .8087 .0081 .006 .006 .010 .001 .003 .005 |
|
O1a .3320 .6640 .4525 .0127 .013 .014 .013 .008 .001 -.001 |
|
O2a .2115 .6033 .1747 .0010 .006 .011 .010 .003 .002 .003 |
|
O2b .3926 .6032 .1790 .0100 .010 .012 .011 .008 .001 .003 |
|
O2c .3945 .7872 .1729 .0099 .009 .007 .012 .003 .002 -.000 |
|
O3a .2018 .7970 .1981 .0125 .014 .012 .003 .000 .001 .001 |
|
H3a .1957 .7863 .1043 .00 |
|
O3b .5430 .0802 .8620 .0148 .017 .026 .005 .013 .001 -.000 |
|
H3b .5407 .0773 .7833 .02 |
|
O3c .5918 .7938 .1959 .0138 .029 .020 .003 .020 .000 .001 |
|
H3c .5927 .7933 .0823 .05 |
|
O4a .4271 .8571 .7541 .0100 .005 .016 .011 .007 .001 .000 |
|
O4b .1457 .5739 .7588 .0114 .021 .007 .011 .011 .004 .004 |
|
O4c .4234 .5760 .7571 .0111 .006 .008 .010 -.003 .002 .003 |
|
O5a .2414 .7581 .7757 .0091 .005 .006 .012 -.001 -.003 .003 |
|
O5b .2381 .4796 .7818 .0093 .008 .015 .009 .009 .001 .003 |
|
O5c .5167 .7601 .7781 .0093 .013 .007 .011 .007 .002 .002 |
|
O6a .5260 .8497 .4624 .0110 .014 .015 .007 .009 .000 -.001 |
|
O6b .3215 .8499 .4603 .0098 .011 .011 .006 .004 -.002 -.002 |
|
O6c .3221 .4726 .4657 .0089 .011 .012 .005 .007 -.001 .003 |
|
O6d .5284 .6778 .4648 .007 .009 .009 .004 .005 .002 .003 |
|
O6e .1480 .6762 .4614 .0085 .008 .009 .008 .004 .002 .003 |
|
O6f .1520 .4766 .4659 .0098 .011 .011 .008 .006 .005 .003 |
|
O7a .3278 .9499 .7545 .0102 .014 .008 .011 .007 .002 .001 |
|
O7b .6191 .9524 .7590 .0081 .006 .006 .007 -.001 -.002 -.002 |
|
O7c .3352 .3842 .7651 .0088 .010 .008 .011 .006 .004 .007 |
|
O7d .0464 .3820 .7596 .0072 .005 .007 .009 .003 .002 .002 |
|
O7e .0490 .6684 .7604 .0107 .004 .014 .014 .005 .003 -.001 |
|
O7f .6135 .6641 .7687 .0103 .011 .014 .010 .009 -.003 .001 |
|
O8a .5409 .9352 .1200 .0123 .007 .012 .020 .006 .006 .006 |
|
O8b .7287 .1240 .7906 .0100 .007 .008 .012 .001 .003 -.003 |
|
O8c .8755 .2731 .7939 .0084 .007 .005 .010 .001 .003 -.001 |
|
O8d .3964 .1257 .7785 .0103 .011 .008 .015 .006 -.004 -.002 |
|
O8e .7319 .9415 .4619 .0100 .011 .007 .014 .006 -.002 -.001 |
|
O8f .7258 .6011 .8002 .0107 .009 .009 .015 .0054 .0032 .0038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Devitoite |
|
Kampf A R, Rossman G R, Steele I M, Pluth J J, Dunning G E, Walstrom R E |
| |
The Canadian Mineralogist 48 (2010) 29-40 |
|
Devitoite, a new heterophyllosilicate mineral with |
|
astrophyllite-like layers from eastern Fresno County, California |
|
Locality: Big Creek, eastern Fresno County, California |
|
_database_code_amcsd 0006313 |
|
5.3437 11.6726 14.680 91.337 96.757 103.233 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .5189 .9434 .6446 .044 .054 .033 .042 .006 .005 .003 |
|
Ba2 .1665 .2687 .5972 .035 .027 .040 .040 .008 .005 .003 |
|
Ba3 .8216 .5529 .6413 .046 .055 .025 .057 .003 .007 .009 |
|
P .342 .661 .532 .029 .04 .01 .04 -.00 .01 -.00 |
|
O16 .171 .732 .569 .044 .04 .05 .05 .01 .01 .01 |
|
O17 .680 .331 .572 .058 .06 .07 .04 .02 .00 .02 |
|
O18 .606 .733 .569 .041 .02 .06 .04 -.01 .00 .00 |
|
O19 .286 .534 .558 .072 .02 .10 .10 .02 .01 -.04 |
|
C 0 0 .5 .06 .03 .09 .05 .02 -.01 .04 |
|
O20 .232 .043 .541 .5 .034 .03 .03 .04 .04 -.05 -.05 |
|
O21 .040 .034 .586 .5 .005 .00 .02 .00 .03 -.01 -.02 |
|
O22 .829 .037 .535 .5 .07 .05 .11 .09 .09 .05 .02 |
|
Fe1 .1312 .2840 .9829 .029 .025 .021 .040 .005 .006 .007 |
|
Fe2 .7104 .4271 .9921 .029 .019 .025 .045 .007 .010 .006 |
|
Fe3 .5655 .1425 .9868 .031 .025 .027 .039 .003 .006 .003 |
|
Fe4 0 0 0 .033 .031 .025 .043 .008 .003 .002 |
|
Fe5 .7271 .2704 .7875 .030 .026 .021 .040 .000 .005 -.003 |
|
Si1 .148 .1049 .7981 .022 .027 .005 .033 .003 .001 .005 |
|
Si2 .031 .8378 .8225 .028 .023 .013 .046 .000 .007 -.004 |
|
Si3 .469 .7085 .8264 .022 .019 .013 .033 .001 .006 .004 |
|
Si4 .319 .4395 .8060 .024 .015 .023 .034 .002 .008 .009 |
|
O1 .200 .132 .910 .034 .04 .01 .06 .01 .00 .02 |
|
O2 .775 .278 .913 .027 .00 .01 .06 -.01 .00 .00 |
|
O3 .068 .850 .932 .016 .01 .01 .02 -.01 .00 -.01 |
|
OH4 .363 .015 .072 .040 .02 .04 .06 .01 .01 -.00 |
|
OH5 .074 .426 .070 .030 .03 .02 .04 -.01 .02 -.01 |
|
O6 .492 .288 .062 .026 .02 .01 .05 -.00 .01 .01 |
|
O7 .349 .432 .917 .036 .00 .06 .05 .00 .01 -.01 |
|
O8 .738 .766 .785 .061 .02 .11 .03 -.03 .01 -.02 |
|
O9 .025 .387 .755 .057 .00 .12 .03 -.01 -.00 .02 |
|
O10 .238 .774 .786 .058 .08 .10 .02 .08 .01 .01 |
|
O11 .911 .148 .751 .070 .05 .14 .03 .06 -.01 -.01 |
|
O12 .515 .385 .760 .047 .05 .06 .05 .05 .02 -.01 |
|
O13 .067 .959 .775 .061 .10 .00 .08 .00 .02 .00 |
|
O14 .381 .576 .783 .084 .08 .12 .04 -.01 .01 -.02 |
|
O15 .401 .148 .753 .057 .05 .06 .05 -.03 .03 -.04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hemimorphite |
|
Libowitzky E, Kohler T, Armbruster T, Rossman G R |
| |
European Journal of Mineralogy 9 (1997) 803-810 |
|
Proton disorder in dehydrated hemimorphite - IR spectroscopy |
|
and X-ray structure refinement at low and ambient temperatures |
|
T = 110 K |
|
_database_code_amcsd 0006696 |
|
8.181 10.841 5.081 90 90 90 Imm2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .78969 .84232 0 .00475 .00602 .00367 .00458 -.00075 -.00007 .00008 |
|
Si 0 .85672 .4908 .00384 .0052 .0026 .0037 0 0 -.0003 |
|
O1 .8362 .7964 .3649 .0060 .0086 .0065 .0052 -.0036 -.0008 .0008 |
|
O2 0 .8416 .8084 .0060 .0067 .0066 .0049 0 0 .0004 |
|
O3 .6826 0 .9453 .0129 .0075 .0044 .0267 0 -.0007 0 |
|
O4 0 0 .3967 .0066 .0102 .0026 .0071 0 0 0 |
|
H3 .69 0 .759 .5 .05 |
|
H3' .569 0 .98 .5 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hemimorphite |
|
Libowitzky E, Kohler T, Armbruster T, Rossman G R |
| |
European Journal of Mineralogy 9 (1997) 803-810 |
|
Proton disorder in dehydrated hemimorphite - IR spectroscopy |
|
and X-ray structure refinement at low and ambient temperatures |
|
T = 293 K |
|
_database_code_amcsd 0006697 |
|
8.191 10.824 5.088 90 90 90 Imm2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn .79052 .84184 0 .00926 .01076 .00916 .00756 -.00181 -.0002 .00024 |
|
Si 0 .85625 .4917 .00635 .0079 .0059 .0053 0 0 .0004 |
|
O1 .8371 .7960 .3645 .0120 .0141 .0141 .0080 -.0068 -.0024 .0026 |
|
O2 0 .8402 .8074 .0104 .0100 .0154 .0059 0 0 .0009 |
|
O3 .6842 0 .9490 .0206 .0153 .0101 .036 0 -.0042 0 |
|
O4 0 0 .3992 .0119 .0186 .0048 .0124 0 0 0 |
|
H3 .65 0 .772 .5 .05 |
|
H3' .569 0 .94 .5 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Afmite |
| |
Kampf A R, Mills S J, Rossman G R, Steele I M, Pluth J J, Favreau G |
| |
European Journal of Mineralogy 23 (2011) 269-277 |
|
Afmite, Al3(OH)4(H2O)3(PO4)(PO3OH)*H2O,a new mineral from Fumade, Tarn, France: |
|
description and crystal structure |
|
Locality: Fumade, Tarn, France |
|
T = 298 K |
|
_database_code_amcsd 0018452 |
|
7.386 7.716 11.345 99.773 91.141 115.58 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 .1864 .8305 .7126 .026 .031 .008 .035 .004 .004 .011 |
|
Al2 .2134 .4544 .6879 .024 .019 .031 .022 .011 .001 .007 |
|
Al3 .3042 .8575 .2972 .018 .012 .017 .022 .003 .004 .005 |
|
P1 .3282 .1414 .5440 .018 .017 .014 .022 .007 .001 .001 |
|
P2 .0633 .1507 .8565 .027 .022 .027 .029 .008 .006 .005 |
|
O1 .1858 .9718 .5971 .024 .014 .051 .018 .020 .010 .021 |
|
O2 .3240 .0802 .4091 .030 .010 .040 .031 .002 .011 .009 |
|
O3 .5444 .2156 .6007 .031 .048 .017 .034 .019 -.002 .003 |
|
O4 .2677 .3112 .5576 .022 .022 .032 .021 .019 -.011 .013 |
|
O5 .2163 .3095 .8013 .020 .029 .000 .031 .005 .005 .004 |
|
O6 .1041 .9730 .8389 .024 .030 .026 .032 .024 .011 .015 |
|
O7 .8437 .0943 .8169 .016 .010 .017 .032 .009 .016 .020 |
|
OH8 .1061 .2342 .9962 .021 .020 .015 .026 .005 -.001 .005 |
|
OH9 .2352 .6431 .6019 .027 .038 .032 .031 .032 .014 .006 |
|
OH10 .9288 .3042 .6407 .027 .021 .025 .027 .002 .010 .008 |
|
OH11 .1502 .6327 .8078 .022 .015 .013 .035 -.001 .002 .015 |
|
OH12 .4622 .9848 .7763 .034 .013 .030 .037 -.006 .014 -.003 |
|
Wat13 .5098 .6040 .7443 .027 .022 .035 .020 .012 -.003 .001 |
|
Wat14 .8918 .6597 .6523 .026 .018 .005 .038 -.011 .008 .004 |
|
Wat15 .2589 .6128 .1767 .029 .031 .026 .050 .027 .018 .022 |
|
Wat16 .4778 .7673 .9921 .052 .043 .048 .043 .001 .005 .005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Phase-A |
| |
Kagi H, Parise J B, Cho H, Rossman G R, Loveday J S |
| |
Physics and Chemistry of Minerals 27 (2000) 225-233 |
|
Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6] |
|
at ambient and high pressure |
|
Sample: P = 0 GPa |
|
_database_code_amcsd 0008404 |
|
7.8563 7.8563 9.5642 90 90 120 P6_3 |
|
atom x y z Biso |
|
Mg1 .3722 .4547 .3857 .78 |
|
Mg2 .2252 .2438 .1127 .78 |
|
Mg3 1/3 2/3 .1029 .78 |
|
Si1 2/3 1/3 .1741 .67 |
|
Si2 0 0 .4018 .67 |
|
O1 .2001 .0274 -.024 .74 |
|
O2 .4766 .0988 .4844 .74 |
|
O3 .4538 .2947 .2320 .74 |
|
O4 .1704 .4367 .2398 .74 |
|
O5 2/3 1/3 0 .74 |
|
O6 0 0 .2323 .74 |
|
HD1 .455 .161 .405 2.6 |
|
HD2 .038 .361 .240 2.6 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phase-A |
| |
Kagi H, Parise J B, Cho H, Rossman G R, Loveday J S |
| |
Physics and Chemistry of Minerals 27 (2000) 225-233 |
|
Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6] |
|
at ambient and high pressure |
|
Sample: P = 3.2 GPa |
|
_database_code_amcsd 0008405 |
|
7.7972 7.7972 9.5071 90 90 120 P6_3 |
|
atom x y z Biso |
|
Mg1 .3722 .4547 .3857 .28 |
|
Mg2 .2252 .2438 .1127 .28 |
|
Mg3 1/3 2/3 .1029 .28 |
|
Si1 2/3 1/3 .1741 .17 |
|
Si2 0 0 .4018 .17 |
|
O1 .2001 .0274 -.024 .25 |
|
O2 .4766 .0988 .4844 .25 |
|
O3 .4538 .2947 .2320 .25 |
|
O4 .1704 .4367 .2398 .25 |
|
O5 2/3 1/3 0 .25 |
|
O6 0 0 .2323 .25 |
|
HD1 .454 .165 .400 1.48 |
|
HD2 .032 .363 .233 1.48 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite II |
| |
Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A, |
|
McCammon C A, Kawamoto T, van Aken P A |
| |
Physics and Chemistry of Minerals 31 (2005) 691-705 |
|
Crystal chemistry of wadsleyite II and water in the Earth's interior |
|
Sample: 1 |
|
Reported formula: Mg1.71 Fe.18 Al.01 H.33 Si.96 O4 |
|
_database_code_amcsd 0008922 |
|
5.6884 28.9238 8.2382 90 90 90 Imma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .25 .25 .75 .0092 .0099 .0081 .0096 0 .0046 0 |
|
Mg2 .5 .19993 .4938 .0110 .013 .0051 .0146 0 0 .0004 |
|
Mg3 .5 .10025 .5287 .96 .0083 .0096 .0068 .0084 0 0 -.0001 |
|
Fe2+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001 |
|
Fe3+3 .5 .10025 .5287 .02 .0083 .0096 .0068 .0084 0 0 -.0001 |
|
Mg4 .5 0 .5 .0109 .012 .006 .014 0 0 -.0026 |
|
Mg5 .25 .14993 .25 .904 .0091 .0081 .0112 .0081 0 -.0038 0 |
|
Mg6 .25 .04885 .25 .954 .0069 .0061 .0090 .0058 0 -.0003 0 |
|
Si1 0 .25 .3774 .253 .0068 .0055 .0068 .0080 0 0 0 |
|
Si2 0 .15249 .6167 .458 .0050 .0057 .0043 .0048 0 0 .0002 |
|
Si3 0 .04869 .6157 .502 .0073 .0063 .0077 .0078 0 0 .0001 |
|
O1 0 -.00491 .2570 .5 .0073 .010 .012 .010 0 0 .0025 |
|
O2 0 .09960 .2246 .5 .0109 .0071 .0136 .0119 0 0 .0003 |
|
O3 0 .20301 .2598 .5 .0098 .009 .0109 .0089 0 0 .0007 |
|
O4 .2377 .05008 .5056 .0126 .016 .0110 .0104 -.0025 .0013 -.0007 |
|
O5 .2411 .15066 .5050 .0041 .0023 .0016 .0083 -.002 .0018 .0004 |
|
O6 .2416 .25 .4956 .5 .0096 .006 .012 .011 0 .0032 0 |
|
O7 0 .09990 .7174 .5 .0099 .0087 .0128 .0082 0 0 .0014 |
|
O8 0 .19653 .7468 .5 .0107 .008 .0160 .0081 0 0 .0039 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wadsleyite II |
| |
Smyth J R, Holl C M, Langenhorst F, Laustsen H M S, Rossman G R, Kleppe A, |
|
McCammon C A, Kawamoto T, van Aken P A |
| |
Physics and Chemistry of Minerals 31 (2005) 691-705 |
|
Crystal chemistry of wadsleyite II and water in the Earth's interior |
|
Sample: 2 |
|
Reported formula: Mg1.60 Fe.22 Al.01 H.44 Si.97 O4 |
|
_database_code_amcsd 0008923 |
|
5.6896 29.104 8.243 90 90 90 Imma |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 .25 .25 .75 .852 .0100 .009 .010 .012 0 .0006 0 |
|
Fe2+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0 |
|
Fe3+1 .25 .25 .75 .074 .0100 .009 .010 .012 0 .0006 0 |
|
Mg2 .5 .19934 .4927 .0093 .012 .003 .013 0 0 .0004 |
|
Mg3 .5 .0998 .5279 .95 .0098 .0110 .0076 .0106 0 0 .0035 |
|
Fe2+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035 |
|
Fe3+3 .5 .0998 .5279 .025 .0098 .0110 .0076 .0106 0 0 .0035 |
|
Mg4 .5 0 .5 .91 .012 .011 .010 .016 0 0 -.0022 |
|
Fe2+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022 |
|
Fe3+4 .5 0 .5 .045 .012 .011 .010 .016 0 0 -.0022 |
|
Mg5 .25 .15017 .25 .854 .0116 .0107 .014 .0102 0 -.0006 0 |
|
Mg6 .25 .04883 .25 .961 .0065 .0091 .0082 .0021 0 -.0023 0 |
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Si1 0 .25 .3779 .256 .0089 .010 .008 .0087 0 0 0 |
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Si2 0 .15225 .6163 .425 .0020 .0044 .0004 .0012 0 0 -.0002 |
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Si3 0 .04876 .6158 .514 .0100 .0072 .0110 .0119 0 0 -.0009 |
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O1 0 -.0051 .2518 .5 .0133 .014 .015 .011 0 0 -.006 |
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O2 0 .0998 .2263 .5 .0126 .0060 .020 .012 0 0 -.005 |
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O3 0 .2029 .2636 .5 .0093 .012 .012 .004 0 0 -.004 |
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O4 .241 .0512 .5056 .019 .033 .005 .018 .000 -.003 -.002 |
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O5 .2426 .1517 .5032 .0024 .000 .000 .0063 .001 -.0024 .0001 |
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O6 .2350 .25 .4948 .5 .0032 -.004 .012 .001 0 -.0032 0 |
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O7 0 .0990 .7171 .5 .0118 .012 .011 .013 0 0 -.008 |
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O8 0 .1962 .7429 .5 .0101 .010 .009 .011 0 0 .002 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
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