|
Todorokite |
 |
Post J E, Bish D L |
 |
American Mineralogist 73 (1988) 861-869 |
|
Rietveld refinement of the todorokite structure |
|
Sample: South Africa Ka |
|
_database_code_amcsd 0001188 |
|
9.764 2.8416 9.551 90 94.06 90 P2/m |
|
atom x y z occ Biso |
|
Mn1 .5 .5 0 .8 |
|
Mn2 .764 0 .002 .8 |
|
Mn3 0 0 .5 .8 |
|
Mn4 .974 .5 .765 .8 |
|
O1 .178 .5 .119 1.0 |
|
O2 .418 0 .079 1.0 |
|
O3 .665 .5 .09 1.0 |
|
O4 .917 0 .15 1.0 |
|
O5 .913 .5 .407 1.0 |
|
O6 .88 0 .649 1.0 |
|
OH7 .363 0 .353 .92 5.0 |
|
OH8 .696 .5 .38 .42 5.0 |
|
OH9 .5 .5 .5 .48 5.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Todorokite |
|
Post J E, Bish D L |
|
American Mineralogist 73 (1988) 861-869 |
|
Rietveld refinement of the todorokite structure |
|
Sample: South Africa Kb |
|
_database_code_amcsd 0001189 |
|
9.763 2.8454 9.559 90 94.16 90 P2/m |
|
atom x y z occ Biso |
|
Mn1 .5 .5 0 .8 |
|
Mn2 .766 0 .001 .8 |
|
Mn3 0 0 .5 .8 |
|
Mn4 .975 .5 .768 .8 |
|
O1 .176 .5 .117 1.0 |
|
O2 .419 0 .066 1.0 |
|
O3 .649 .5 .08 1.0 |
|
O4 .932 0 .148 1.0 |
|
O5 .902 .5 .4 1.0 |
|
O6 .895 0 .653 1.0 |
|
OH7 .405 0 .414 .86 5.0 |
|
OH8 .644 .5 .385 .9 5.0 |
|
OH9 .5 .5 .5 .64 5.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Todorokite |
|
Post J E, Bish D L |
|
American Mineralogist 73 (1988) 861-869 |
|
Rietveld refinement of the todorokite structure |
|
Sample: Cuba |
|
_database_code_amcsd 0001190 |
|
9.789 2.834 9.551 90 93.7 90 P2/m |
|
atom x y z Biso |
|
Mn1 .5 .5 0 .8 |
|
Mn2 .764 0 .002 .8 |
|
Mn3 0 0 .5 .8 |
|
Mn4 .99 .5 .759 .8 |
|
O1 .18 .5 .116 1.0 |
|
O2 .403 0 .069 1.0 |
|
O3 .663 .5 .11 1.0 |
|
O4 .908 0 .15 1.0 |
|
O5 .993 .5 .472 1.0 |
|
O6 .889 0 .666 1.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Romanechite |
|
Turner S, Post J E |
|
American Mineralogist 73 (1988) 1155-1161 |
|
Refinement of the substructure and superstructure of romanechite |
|
_database_code_amcsd 0001198 |
|
13.929 2.8459 9.678 90 92.39 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 0 .5 0 .0181 .0024 .0097 0 .0042 0 |
|
Mn2 .99978 0 .2682 .0140 .0035 .0093 0 .0010 0 |
|
Mn3 .3401 0 .4841 .0139 .0037 .0102 0 .0018 0 |
|
O1 .5669 0 .1773 .0187 .0035 .0134 0 .0037 0 |
|
O2 .0976 0 .4244 .0188 .0041 .0144 0 -.0012 0 |
|
O3 .7663 0 .3958 .0168 .0054 .0114 0 .0012 0 |
|
O4 .4248 0 .3354 .0158 .0043 .0136 0 .0044 0 |
|
O5 .9263 0 .0721 .0222 .0047 .0303 0 .0108 0 |
|
Ba .2466 0 .1242 .33 .0131 .0119 .0127 0 .0009 0 |
|
OH .250 0 .131 .59 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Chalcophanite |
|
Post J E, Appleman D E |
|
American Mineralogist 73 (1988) 1401-1404 |
|
Chalcophanite, ZnMn3O7.3(H2O): New crystal-structure determinations |
|
Locality: Bisbee, Arizona |
|
Note: U(1,2) of O3 altered to match symmetry constraints |
|
Note: H positions determined by energy modelling |
|
_database_code_amcsd 0001204 |
|
7.533 7.533 20.794 90 90 120 R-3 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn .71869 .57771 .99948 .0057 .0058 .0090 .0029 .0002 .0001 |
|
Zn 0 0 .09997 .0100 .0100 .0117 .0050 0 0 |
|
O1 .52784 .62297 .04721 .0098 .0083 .0080 .0050 .0000 -.0005 |
|
O2 .26077 .20655 .05048 .0097 .0095 .0122 .0055 .0028 .0026 |
|
O3 0 0 .71250 .0093 .0093 .0063 .00465 0 0 |
|
O4 .17900 .93107 .16435 .0152 .0182 .0160 .0073 -.0028 .0004 |
|
H1 .229 .025 .198 |
|
H2 .310 .940 .144 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chalcophanite |
|
Post J E, Appleman D E |
|
American Mineralogist 73 (1988) 1401-1404 |
|
Chalcophanite, ZnMn3O7.3(H2O): New crystal-structure determinations |
|
Locality: Sterling Hill, New Jersey |
|
Note: U(1,2) of O3 altered to match symmetry constraints |
|
_database_code_amcsd 0001205 |
|
7.541 7.541 20.824 90 90 120 R-3 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn .71873 .57764 .99951 .0052 .0055 .0065 .0028 .0000 -.00001 |
|
Zn 0 0 .09995 .0102 .0102 .0099 .0051 0 0 |
|
O1 .52817 .62287 .04701 .0094 .0065 .0076 .0041 .0007 -.0003 |
|
O2 .26021 .20621 .05036 .0098 .0087 .0089 .0054 .0012 -.0008 |
|
O3 0 0 .71224 .0095 .0095 .0063 .00475 0 0 |
|
Wat4 .17910 .92996 .16463 .0169 .0166 .0128 .0069 -.0019 .0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coronadite |
|
Post J E, Bish D L |
|
American Mineralogist 74 (1989) 913-917 |
|
Rietveld refinement of the coronadite structure |
|
sample from Morocco |
|
_database_code_amcsd 0001262 |
|
9.938 2.8678 9.834 90 90.39 90 I2/m |
|
atom x y z occ |
|
Mn1 .852 0 .333 |
|
Mn2 .333 0 .156 |
|
Pb 0 .214 0 .268 |
|
O1 .637 0 .294 |
|
O2 .657 0 .051 |
|
O3 .284 0 .327 |
|
O4 .034 0 .329 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Coronadite |
|
Post J E, Bish D L |
|
American Mineralogist 74 (1989) 913-917 |
|
Rietveld refinement of the coronadite structure |
|
sample from Broken Hill |
|
_database_code_amcsd 0001263 |
|
9.913 2.8652 9.843 90 90.20 90 I2/m |
|
atom x y z occ |
|
Mn1 .837 0 .327 |
|
Mn2 .338 0 .138 |
|
Pb 0 .214 0 .35 |
|
O1 .639 0 .311 |
|
O2 .636 0 .042 |
|
O3 .286 0 .336 |
|
O4 .045 0 .323 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Birnessite |
|
Post J E, Veblen D R |
|
American Mineralogist 75 (1990) 477-489 |
|
Crystal structure determinations of synthetic sodium, magnesium and potassium |
|
birnessite using TEM and the Rietveld method |
|
sample is Na-birn |
|
_database_code_amcsd 0001300 |
|
5.174 2.850 7.336 90 103.18 90 C2/m |
|
atom x y z occ Biso |
|
Mn 0 0 0 0.5 |
|
O1 .376 0 .133 1.0 |
|
Na .595 0 .500 .145 1.5 |
|
Wat2 .595 0 .500 .30 1.5 |
|
Wat3 0 0 .5 .15 1.5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Birnessite |
|
Post J E, Veblen D R |
|
American Mineralogist 75 (1990) 477-489 |
|
Crystal structure determinations of synthetic sodium, magnesium and potassium |
|
birnessite using TEM and the Rietveld method |
|
Sample: Mg-birn |
|
_database_code_amcsd 0001301 |
|
5.050 2.846 7.054 90 96.63 90 C2/m |
|
atom x y z occ Biso |
|
Mn 0 0 0 0.5 |
|
O1 .356 0 .141 1.0 |
|
Mg .023 0 .282 .072 0.5 |
|
Wat2 .703 0 .506 .425 1.5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Birnessite |
|
Post J E, Veblen D R |
|
American Mineralogist 75 (1990) 477-489 |
|
Crystal structure determinations of synthetic sodium, magnesium and potassium |
|
birnessite using TEM and the Rietveld method |
|
Sample: K-birn |
|
_database_code_amcsd 0001302 |
|
5.149 2.843 7.176 90 100.76 90 C2/m |
|
atom x y z occ Biso |
|
Mn 0 0 0 0.5 |
|
O1 .365 0 .136 1.0 |
|
K .723 0 .522 .115 1.5 |
|
Wat2 .723 0 .522 .275 1.5 |
|
Wat3 0 0 .5 .15 1.5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Akaganeite |
|
Post J E, Buchwald V F |
|
American Mineralogist 76 (1991) 272-277 |
|
Crystal structure refinement of akaganeite |
|
_database_code_amcsd 0001349 |
|
10.600 3.0339 10.513 90 90.24 90 I2/m |
|
atom x y z occ Biso |
|
Fe1 .858 0 .341 0.5 |
|
Fe2 .339 0 .141 0.5 |
|
O1 .663 0 .290 0.8 |
|
O2 .657 0 .030 0.8 |
|
O3 .293 0 .357 0.8 |
|
O4 .039 0 .332 0.8 |
|
Cl 0 0 0 .675 2.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Lithiophorite |
|
Post J E, Appleman D E |
|
American Mineralogist 79 (1994) 370-374 |
|
Crystal structure refinement of lithiophorite |
|
Note: U(1,2) for Mn/Al/Li/O2 have been altered to match symmetry constraints. |
|
_database_code_amcsd 0001641 |
|
2.9247 2.9247 28.169 90 90 120 R-3m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn 0 0 0 .0131 .0131 .0158 .00655 0 0 |
|
Al 1/3 2/3 1/6 .65 .0073 .0073 .0128 .00365 0 0 |
|
Li 1/3 2/3 1/6 .33 .0073 .0073 .0128 .00365 0 0 |
|
O1 2/3 1/3 .0343 .0224 .0224 .0182 .0112 0 0 |
|
O2 2/3 1/3 .1319 .0217 .0217 .0129 .01085 0 0 |
|
H 2/3 1/3 .099 .12 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Minehillite |
|
Dai Y S, Post J E, Appleman D E |
|
American Mineralogist 80 (1995) 173-178 |
|
Crystal structure of minehillite: Twinning and structural relationships to |
|
reyerite |
|
_database_code_amcsd 0001716 |
|
9.777 9.777 33.293 90 90 120 P-3c1 |
|
atom x y z occ Uiso |
|
K 0 0 .25 .948 .0231 |
|
Zn 0 .49431 .25 .802 .0098 |
|
Al 1/3 2/3 .25112 .0080 |
|
Ca1 1/3 2/3 .11288 .0098 |
|
Ca2 .91036 .38794 .11169 .0100 |
|
Ca3 .75653 -.05187 .09618 .0113 |
|
Si1 2/3 1/3 .03155 .0074 |
|
Si2 .7581 .1246 .18744 .0076 |
|
Si3 .8727 .2386 .31193 .0071 |
|
Si4 .8934 .2080 .02173 .0079 |
|
Oh1 0 0 .1229 .015 |
|
O2 2/3 1/3 .0793 .0107 |
|
Oh3 .1000 .6077 .07794 .0121 |
|
O4 .7246 -.0516 .19881 .0129 |
|
O5 .5871 -.2682 .14137 .0122 |
|
O6 .1729 .5100 .21832 .0104 |
|
O7 .2949 .0565 .19824 .0155 |
|
O8 .5135 .3478 .21654 .0106 |
|
O9 .4103 .2746 .14053 .0118 |
|
O10 .2600 .2371 .01397 .0134 |
|
O11 .5035 .1897 .01354 .0135 |
|
O12 .2654 .0464 .06664 .0136 |
|
H1 0 0 .141 .02 |
|
H2 .115 .610 .059 .02 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hillebrandite |
|
Dai Y S, Post J E |
|
American Mineralogist 80 (1995) 841-844 |
|
Crystal structure of hillebrandite: A natural analogue of calcium silicate |
|
hydrate (CSH) phases in Portland cement |
|
_database_code_amcsd 0001745 |
|
3.6389 16.311 11.829 90 90 90 Cmc2_1 |
|
atom x y z occ Uiso |
|
Ca1 0 .2164 .064 .0137 |
|
Ca2 .5 .3992 -.0479 .0114 |
|
Ca3 .5 .0490 .1888 .0118 |
|
Si1 .430 .0863 -.1019 .5 .011 |
|
Si2 .5 .3727 .2134 .5 .008 |
|
OH1 0 .3091 -.0812 .014 |
|
O2 .5 .1259 .0198 .013 |
|
O3 .5 .4637 .138 .024 |
|
O4 .5 .2964 .1251 .019 |
|
O5 0 .4890 -.1123 .010 |
|
OH6 0 .1370 .2361 .013 |
|
O7 .364 .1328 -.205 .5 .014 |
|
O8 0 .110 -.127 .5 .014 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Parisite-(Ce) |
|
Ni Y, Post J E, Hughes J M |
|
American Mineralogist 85 (2000) 251-258 |
|
The crystal structure of parisite-(Ce), Ce2CaF(CO3)3 |
|
sample: from Muso Mine, Columbia |
|
_database_code_amcsd 0002349 |
|
12.3049 7.1056 28.2478 90 98.2416 90 Cc |
|
atom x y z occ Uiso |
|
Ce1 .473 .2448 .163 .0040 |
|
Ce2 .80237 .2519 .16344 .0062 |
|
Ce3 .14029 .2547 .16362 .0026 |
|
Ce4 .52991 .2433 .33671 .0044 |
|
Ce5 .19867 .2522 .33687 .0024 |
|
Ce6 .85919 .2487 .33632 .0068 |
|
Ca1 .0838 .2600 -.0001 .97 .0024 |
|
Ce1 .0838 .2600 -.0001 .03 .0024 |
|
Ca2 .4130 .2543 .9996 .98 .0029 |
|
Ce2 .4130 .2543 .9996 .02 .0029 |
|
Ca3 .7471 .2434 .0008 .98 .0032 |
|
Ce3 .7471 .2434 .0008 .02 .0032 |
|
F1 .970 .083 .1633 .008 |
|
F2 .2981 .082 .1481 .006 |
|
F3 .645 .084 .1799 .015 |
|
F4 .028 .080 .3384 .009 |
|
F5 .6904 .080 .3213 .006 |
|
F6 .368 .086 .3535 .015 |
|
O11 .390 .317 .0803 .016 |
|
O12 .243 .427 .0378 .014 |
|
O13 .264 .447 .1147 .019 |
|
O21 .098 .134 .0801 .011 |
|
O22 .591 .382 .0343 .019 |
|
O23 .621 .347 .1116 .015 |
|
O31 .838 .298 .0793 .012 |
|
O32 .985 .445 .1129 .011 |
|
O33 .941 .431 .0328 .014 |
|
O41 .106 .295 .2510 .011 |
|
O42 .959 .435 .2114 .017 |
|
O43 .985 .436 .2884 .017 |
|
O51 .836 .132 .2508 .018 |
|
O52 .348 .379 .2916 .011 |
|
O53 .324 .364 .2118 .010 |
|
O61 .555 .319 .2505 .008 |
|
O62 .700 .447 .2906 .010 |
|
O63 .679 .453 .2113 .009 |
|
O71 .951 .292 .4205 .018 |
|
O72 .079 .443 .3857 .006 |
|
O73 .0836 .432 .4678 .003 |
|
O81 .505 .315 .4218 .024 |
|
O82 .346 .449 .3899 .013 |
|
O83 .3961 .425 .4695 .003 |
|
O91 .710 .347 .3877 .011 |
|
O92 .211 .134 .4219 .009 |
|
O93 .737 .393 .4687 .007 |
|
C1 .293 .403 .0768 .018 |
|
C2 .608 .453 .0744 .006 |
|
C3 .920 .395 .0763 .002 |
|
C4 .012 .389 .252 .017 |
|
C5 .341 .453 .2505 .009 |
|
C6 .646 .407 .2492 .005 |
|
C7 .038 .393 .4234 .001 |
|
C8 .406 .403 .4258 .013 |
|
C9 .723 .447 .4240 .012 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Moganite |
| |
Heaney P J, Post J E |
|
American Mineralogist 86 (2001) 1358-1366 |
|
Evidence for an I2/a to Imab phase transition in the silica |
|
polymorph moganite at ~570 K |
|
Sample: T = 298 K, neutron |
|
_database_code_amcsd 0002737 |
|
8.7371 4.8692 10.7217 90 90.193 90 I2/a |
|
atom x y z Uiso |
|
Si1 .25 .9726 0 .0097 |
|
Si2 .0103 .2486 .1682 .0110 |
|
O1 .9781 .0644 .2878 .0148 |
|
O2 .1678 .1708 .1002 .0172 |
|
O3 .8703 .2296 .0675 .0189 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Moganite |
| |
Heaney P J, Post J E |
|
American Mineralogist 86 (2001) 1358-1366 |
|
Evidence for an I2/a to Imab phase transition in the silica |
|
polymorph moganite at ~570 K |
|
Sample: T = 1354 K |
|
_database_code_amcsd 0002738 |
|
8.8159 4.9371 10.7605 90 90 90 Imab |
|
atom x y z Uiso |
|
Si1 .25 0 0 .03 |
|
Si2 0 .2255 .1701 .03 |
|
O1 0 .0416 .2935 .03 |
|
O2 .1471 .2007 .0824 .03 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Todorokite |
|
Post J E, Heaney P J, Hanson J C |
|
American Mineralogist 88 (2003) 142-150 |
|
Synchrotron X-ray diffraction study of the structure and dehydration |
|
behavior of todorokite |
|
_database_code_amcsd 0002955 |
|
9.769 2.8512 9.560 90 94.47 90 P2/m |
|
atom x y z occ Uiso |
|
Mn1 .5 .5 0 .028 |
|
Mn2 .7638 0 .0002 .028 |
|
Mn3 0 0 .5 .028 |
|
Mn4 .9725 .5 .7650 .028 |
|
O1 .148 .5 .084 .048 |
|
O2 .418 0 .096 .048 |
|
O3 .669 .5 .102 .048 |
|
O4 .910 0 .150 .048 |
|
O5 .905 .5 .395 .048 |
|
O6 .890 0 .650 .048 |
|
Wat1 .421 0 .391 .84 .048 |
|
Wat2 .655 .5 .373 1.18 .048 |
|
Wat3 .626 .5 .672 .61 .048 |
|
Mg .5 .5 .5 .47 .048 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Akaganeite |
|
Post J E, Heaney P J, Von Dreele R B, Hanson J C |
|
American Mineralogist 88 (2003) 782-788 |
|
Neutron and temperature-resolved synchrotron X-ray powder diffraction |
|
study of akaganeite |
|
_database_code_amcsd 0003079 |
|
10.587 3.0311 10.515 90 90.03 90 I2/m |
|
atom x y z occ Uiso |
|
Fe1 .8544 0 .3424 .0167 |
|
Fe2 .3452 0 .1450 .0167 |
|
O1 .663 0 .2883 .0122 |
|
O2 .662 0 .0429 .0122 |
|
O3 .2946 0 .3351 .0122 |
|
O4 .0374 0 .325 .0122 |
|
Cl 0 .132 0 .42 .075 |
|
H1 .367 .098 .626 .5 .009 |
|
H2 .348 .056 .405 .5 .009 |
|
H3 -.105 0 .122 .32 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Woodruffite |
|
Post J E, Heaney P J, Cahill C L, Finger L W |
|
American Mineralogist 88 (2003) 1697-1702 |
|
Woodruffite: A new Mn oxide structure with 3x4 tunnels |
|
Sample: at T = 100 K |
|
_database_code_amcsd 0003182 |
|
24.765 2.8473 9.559 90 93.77 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) |
|
Mn1 .1998 0 .0142 .006 .001 .000 .012 0 .002 0 |
|
Mn2 .0920 .5 .0059 .003 .005 .000 .004 0 -.001 0 |
|
Mn3 .0094 0 .2356 .940 .004 .004 .000 .008 0 .002 0 |
|
Mn4 0 .5 .5 .012 .016 .007 .014 0 .004 0 |
|
Zn1 .3026 -.6439 .4823 .330 .066 .017 .171 .017 .004 .012 .006 |
|
Zn2 0 0 0 .085 .00 |
|
O1 .0645 0 .1117 .004 |
|
O2 .2727 0 .0993 .005 .005 .000 .013 0 .003 0 |
|
O3 .1766 .5 .1236 .009 .010 .000 .020 0 .008 0 |
|
O4 .0288 .5 -.1502 .008 .006 .001 .018 0 .003 0 |
|
O5 .0454 .5 .3497 .010 .016 .007 .009 0 -.003 0 |
|
O6 .1300 0 -.0820 .004 |
|
O7 -.0365 0 .3990 .013 .019 .014 .009 0 .001 0 |
|
Wat1 .2388 0 .6170 .24 .086 |
|
Wat2 .3454 0 .6155 .840 .048 |
|
Wat3 .2619 0 .3867 .64 .075 |
|
Wat4 .3622 -.6850 .3499 .48 .063 |
|
|
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|
| |
|
Ramsdellite |
|
Post J E, Heaney P J |
|
American Mineralogist 89 (2004) 969-975 |
|
Neutron and synchrotron X-ray diffraction study of the structures |
|
and dehydration behaviors of ramsdellite and "groutellite" |
|
_database_code_amcsd 0003565 |
|
9.2734 2.8638 4.5219 90 90 90 Pnma |
|
atom x y z Uiso |
|
Mn .1332 .25 .0258 .0021 |
|
O1 .9655 .25 .7838 .0041 |
|
O2 .2796 .25 .3201 .0034 |
|
|
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|
| |
|
Groutellite |
| |
Post J E, Heaney P J |
|
American Mineralogist 89 (2004) 969-975 |
|
Neutron and synchrotron X-ray diffraction study of the structures |
|
and dehydration behaviors of ramsdellite and "groutellite" |
|
_database_code_amcsd 0003566 |
|
9.5155 2.8644 4.7061 90 90 90 Pnma |
|
atom x y z Uiso |
|
Mn .1416 .25 .0407 .0393 |
|
O1 .9577 .25 .7819 .046 |
|
O2 .2791 .25 .342 .046 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sepiolite |
|
Post J E, Bish D L, Heaney P J |
|
American Mineralogist 92 (2007) 91-97 |
|
Synchrotron powder X-ray diffraction study of the structure and dehydration |
|
behavior of sepiolite |
|
Sample: T = room temperature, in air |
|
Locality: Durango, Mexico |
|
_database_code_amcsd 0004269 |
|
13.405 27.016 5.2750 90 90 90 Pncn |
|
atom x y z occ Uiso |
|
Mg1 0 .0297 .25 .040 |
|
Mg2 0 .0850 .75 .040 |
|
Mg3 0 .1434 .25 .040 |
|
Mg4 0 .2049 .75 .040 |
|
Si1 .2026 .0282 .586 .040 |
|
Si2 .1973 .1409 .576 .040 |
|
Si3 .2042 .1949 .070 .040 |
|
O1 .0824 .0276 .585 .035 |
|
OH2 .0805 .0854 .081 .035 |
|
O3 .0762 .1431 .597 .035 |
|
O4 .0847 .1971 .077 .035 |
|
O5 .248 .0040 .324 .035 |
|
O6 .2451 .0849 .579 .035 |
|
O7 .243 .1708 .334 .035 |
|
O8 .249 .1736 .802 .035 |
|
O9 .25 .25 .089 .035 |
|
Wat10 .088 .2596 .594 .035 |
|
Wat11 .562 .910 .988 .91 .10 |
|
Wat12 .50 .180 .25 .10 |
|
Wat13 .50 .023 .25 .43 .10 |
|
Wat14 .439 .157 .74 .33 .10 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sepiolite |
|
Post J E, Bish D L, Heaney P J |
|
American Mineralogist 92 (2007) 91-97 |
|
Synchrotron powder X-ray diffraction study of the structure and dehydration |
|
behavior of sepiolite |
|
Sample: T = 742 K |
|
Locality: Durango, Mexico |
|
_database_code_amcsd 0004270 |
|
23.446 11.352 5.2782 90 89.06 90 P2_1/n |
|
atom x y z Uiso |
|
Mg1 .0238 .023 .244 .02 |
|
Mg2 .0862 .115 .729 .02 |
|
Mg3 .1431 .179 .244 .02 |
|
Mg4 .1942 .246 .719 .02 |
|
Si1 .0869 .833 .561 .02 |
|
Si2 .2012 .970 .539 .02 |
|
Si3 .2504 .027 .028 .02 |
|
O1 .0558 .959 .580 .025 |
|
OH2 .1024 .042 .074 .025 |
|
O3 .1664 .0903 .568 .025 |
|
O4 .2185 .153 .040 .025 |
|
O5 .0680 .744 .340 .025 |
|
O6 .1529 .870 .574 .025 |
|
O7 .235 .950 .273 .025 |
|
O8 .2387 .947 .784 .025 |
|
O9 .3172 .034 .061 .025 |
|
Wat10 .2733 .211 .512 .025 |
|
Si1b .9668 .234 .916 .02 |
|
Si2b .0807 .374 .894 .02 |
|
Si3b .1278 .454 .405 .02 |
|
O1b .0092 .124 .923 .02 |
|
OH2b .0601 .174 .386 .025 |
|
O3b .1172 .257 .917 .025 |
|
O4b .1653 .336 .407 .025 |
|
O5b .9260 .227 .166 .025 |
|
O6b .0152 .332 .868 .025 |
|
O7b .092 .446 .152 .025 |
|
O8b .0798 .443 .627 .025 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Birnessite |
|
Lopano C L, Heaney P J, Post J E, Hanson J, Komarneni S |
|
American Mineralogist 92 (2007) 380-387 |
|
Time-resolved structural analysis of K-and Ba-exchange reactions with synthetic |
|
Na-birnessite using synchrotron X-ray diffraction |
|
Locality: synthetic |
|
Sample: Na-birnessite |
|
_database_code_amcsd 0004276 |
|
5.1780 2.8509 7.3344 89.45 103.18 89.91 C-1 |
|
atom x y z occ Uiso |
|
Na -.0270 .3154 .4885 .145 .0726 |
|
Mn 0 0 0 .0045 |
|
O .3686 -.0241 .1307 .0138 |
|
Wat -.0270 .3154 .4885 .3453 .0726 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Birnessite |
|
Lopano C L, Heaney P J, Post J E, Hanson J, Komarneni S |
|
American Mineralogist 92 (2007) 380-387 |
|
Time-resolved structural analysis of K-and Ba-exchange reactions with synthetic |
|
Na-birnessite using synchrotron X-ray diffraction |
|
Locality: synthetic |
|
Sample: K-birnessite |
|
_database_code_amcsd 0004277 |
|
5.1371 2.8476 7.2131 89.96 100.75 89.702 C-1 |
|
atom x y z occ Uiso |
|
K -.1835 .6099 .4931 .115 .0673 |
|
Mn 0 0 0 .0058 |
|
O .3717 .0331 .1348 .0318 |
|
Wat -.1835 .6099 .4931 .388 .0673 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba.29Mn2O4*.888H2O |
| |
Lopano C L, Heaney P J, Post J E, Hanson J, Komarneni S |
|
American Mineralogist 92 (2007) 380-387 |
|
Time-resolved structural analysis of K-and Ba-exchange reactions with synthetic |
|
Na-birnessite using synchrotron X-ray diffraction |
|
Locality: synthetic |
|
Sample: Ba-birnessite |
|
_database_code_amcsd 0004278 |
|
5.1711 2.8476 7.3076 89.516 102.957 89.897 C-1 |
|
atom x y z occ Uiso |
|
Ba .5830 .2093 .5069 .0725 .1000 |
|
Mn 0 0 0 .0018 |
|
O .3777 -.0301 .1321 .0170 |
|
Wat .5830 .2093 .5069 .222 .1000 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Palygorskite |
|
Post J E, Heaney P J |
| |
American Mineralogist 93 (2008) 667-675 |
|
Synchotron powder X-ray diffraction study of the structure and dehydration |
|
behavior of palygorskite |
|
Locality: Yulu River, Korea |
|
Sample: T = 100 K |
|
_database_code_amcsd 0004563 |
|
13.179 17.852 5.2316 90 107.77 90 C2/m |
|
atom x y z occ Uiso |
|
AlM1 0 .0808 .5 .017 |
|
MgM2 0 .1678 0 .017 |
|
Si1 .2140 .0845 .972 .975 .017 |
|
Al1 .2140 .0845 .972 .025 .017 |
|
Si2 .2081 .1640 .476 .975 .017 |
|
Al2 .2081 .1640 .476 .025 .017 |
|
OH .069 0 .371 .01 |
|
O2 .089 .0869 .873 .01 |
|
O3 .080 .1600 .414 .01 |
|
Wat4 .096 .2515 .916 .01 |
|
O5 .25 .25 .5 .01 |
|
O6 .252 0 .973 .01 |
|
O7 .261 .1321 .253 .01 |
|
O8 .271 .1276 .768 .01 |
|
Wat1 .446 0 .684 .92 .16 |
|
Wat2 .5 .1522 .5 .05 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Palygorskite |
|
Post J E, Heaney P J |
| |
American Mineralogist 93 (2008) 667-675 |
|
Synchotron powder X-ray diffraction study of the structure and dehydration |
|
behavior of palygorskite |
|
Locality: Yulu River, Korea |
|
Sample: T = 300 K |
|
_database_code_amcsd 0004564 |
|
13.2858 17.8476 5.2419 90 107.560 90 C2/m |
|
atom x y z occ Uiso |
|
AlM1 0 .0804 .5 .005 |
|
MgM2 0 .1681 0 .005 |
|
MgM3 0 0 0 .14 .005 |
|
Si1 .2140 .0845 .972 .975 .01 |
|
Al1 .2140 .0845 .972 .025 .01 |
|
Si2 .2081 .1640 .476 .975 .01 |
|
Al2 .2081 .1640 .476 .025 .01 |
|
O1 .0667 0 .413 .01 |
|
O2 .0838 .0883 .853 .01 |
|
O3 .0800 .1586 .388 .01 |
|
Wat4 .1027 .2528 .916 .01 |
|
O5 .25 .25 .5 .01 |
|
O6 .252 0 .004 .01 |
|
O7 .2570 .1264 .260 .01 |
|
O8 .2661 .1232 .761 .01 |
|
Wat1 .450 0 .697 .12 |
|
Wat2 .472 .1487 .551 .5 .05 |
|
H .13 0 .42 .015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Palygorskite |
|
Post J E, Heaney P J |
| |
American Mineralogist 93 (2008) 667-675 |
|
Synchotron powder X-ray diffraction study of the structure and dehydration |
|
behavior of palygorskite |
|
Locality: Lemesurier Island, Alaska |
|
Sample: T = 1160 K |
|
_database_code_amcsd 0004565 |
|
10.755 15.353 5.281 90 96.17 90 P2_1/a |
|
atom x y z occ Uiso |
|
AlMg1 .938 .101 .486 .015 |
|
Mg2 .882 .172 .916 .015 |
|
Si1 .154 .168 .850 .015 |
|
Si2 .093 .262 .321 .015 |
|
O1 .084 .036 .439 .1 .015 |
|
O2 .017 .128 .800 .015 |
|
O2b .856 .064 .150 .015 |
|
O3 .976 .196 .276 .015 |
|
O3b .778 .107 .604 .015 |
|
O5 .076 .360 .417 .015 |
|
O6 .244 .106 .013 .015 |
|
O7 .147 .252 .044 .015 |
|
O7b .639 .017 .840 .015 |
|
O8 .161 .225 .590 .30 .015 |
|
O8b .659 .985 .327 .015 |
|
O9 .565 .841 .786 .015 |
|
Si1b .247 .506 .089 .015 |
|
Si2b .142 .447 .552 .015 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Birnessite |
|
Lopano C L, Heaney P J, Post J E |
| |
American Mineralogist 94 (2009) 816-826 |
|
Cs-exchange in birnessite: Reaction mechanisms inferred from time-resolved |
|
X-ray diffraction and transmission electron microscopy |
|
Note: Solution concentration 0.001 M |
|
Note: Occupancies of the Oint sites are undetermined, O is used only as a scatterer |
|
_database_code_amcsd 0004947 |
|
5.1342 2.8469 7.4815 90.310 101.559 89.944 C-1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .0303 |
|
O1 .3811 .00877 .1342 .0336 |
|
Oint .2828 -.0835 .4996 .506 .0434 |
|
Oint2 .4018 .3698 .5079 .521 .0107 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Birnessite |
|
Lopano C L, Heaney P J, Post J E |
| |
American Mineralogist 94 (2009) 816-826 |
|
Cs-exchange in birnessite: Reaction mechanisms inferred from time-resolved |
|
X-ray diffraction and transmission electron microscopy |
|
Note: Solution concentration 0.01 M |
|
Note: Occupancies of the Oint sites are undetermined, O is used only as a scatterer |
|
_database_code_amcsd 0004948 |
|
5.1298 2.8445 7.5029 90.12 101.395 89.958 C-1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .0226 |
|
O1 .3781 .0045 .1348 .0286 |
|
Oint .2613 -.1038 .4984 .527 .0155 |
|
Oint2 .4097 .3794 .5078 .559 .0032 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Birnessite |
|
Lopano C L, Heaney P J, Post J E |
| |
American Mineralogist 94 (2009) 816-826 |
|
Cs-exchange in birnessite: Reaction mechanisms inferred from time-resolved |
|
X-ray diffraction and transmission electron microscopy |
|
Note: Solution concentration 0.05 M |
|
Note: Occupancies of the Oint sites are undetermined, O is used only as a scatterer |
|
_database_code_amcsd 0004949 |
|
5.1349 2.8465 7.5135 89.94 101.561 89.997 C-1 |
|
atom x y z occ Uiso |
|
Mn 0 0 0 .0296 |
|
O1 .3710 -.0205 .1254 .0355 |
|
Oint .2221 -.4317 .5177 .399 .0102 |
|
Oint2 .3980 .3515 .5061 .707 .0129 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Braitschite-(Ce) |
|
Rowland C E, Cahill C L, Post J E |
| |
American Mineralogist 96 (2011) 197-201 |
|
The structure of braitschite, a calcium rare earth borate |
|
Locality: Cane Creek mine near Moab, Utah, USA |
|
_database_code_amcsd 0017877 |
|
12.1506 12.1506 7.3678 90 90 120 P6/m |
|
atom x y z occ Uiso |
|
Ca1 .3147 .3124 0 .86 .011 |
|
Na1 .3147 .3124 0 .14 .011 |
|
Ca2 0 0 .5 .054 |
|
Ce .5 .5 .5 .370 .013 |
|
Y .5 .5 .5 .072 .013 |
|
La .5 .5 .5 .221 .013 |
|
Pr .5 .5 .5 .048 .013 |
|
Nd .5 .5 .5 .178 .013 |
|
Sm .5 .5 .5 .048 .013 |
|
Eu .5 .5 .5 .019 .013 |
|
Gd .5 .5 .5 .014 .013 |
|
Tb .5 .5 .5 .005 .013 |
|
Dy .5 .5 .5 .014 .013 |
|
Ho .5 .5 .5 .005 .013 |
|
Er .5 .5 .5 .005 .013 |
|
B1 .1877 .4115 .3205 .015 |
|
B2 .3894 .5808 .1757 .015 |
|
O1 .3256 .4818 .3134 .95 .016 |
|
OH1 .3256 .4818 .3134 .05 .016 |
|
O2 .3690 .5215 0 .015 |
|
O3 1/3 2/3 .1848 .013 |
|
O4 .5239 .6539 .2199 .017 |
|
O5 .1340 .3831 .5 .020 |
|
OH6 .1418 .2877 .2110 .024 |
|
Wat 0 0 0 .057 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Metatorbernite |
|
Stubbs J E, Post J E, Elbert D C, Heaney P J, Veblen D R |
| |
American Mineralogist 95 (2010) 1132-1140 |
|
Uranyl phosphate sheet reconstruction during dehydration of |
|
metatorbernite [Cu(UO2)2(PO4)2*8H2O] |
|
Note: This is the 8.7 Angstrom phase while heating at 31.5 C |
|
Locality: Bois Noirs, France |
|
_database_code_amcsd 0016811 |
|
6.96519 6.96519 17.3102 90 90 90 *P4/n |
|
.25 -.25 0 |
|
atom x y z Uiso |
|
Cu .25 .25 .3092 .0072 |
|
U1 .25 .25 .05242 .0083 |
|
U2 .25 .25 .55092 .0083 |
|
P1 .25 .75 0 .0138 |
|
P2 .25 .75 .5 .0138 |
|
O1 .25 .25 .4474 .01 |
|
O2 .25 .25 .9484 .01 |
|
O3 .25 .25 .6521 .01 |
|
O4 .25 .25 .1542 .01 |
|
O5 .299 .9083 .0571 .01 |
|
O6 .215 .9304 .5482 .01 |
|
Wat7 .5280 .2797 .3147 .01 |
|
Wat8 .3392 .5149 .8048 .01 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Metatorbernite |
|
Stubbs J E, Post J E, Elbert D C, Heaney P J, Veblen D R |
| |
American Mineralogist 95 (2010) 1132-1140 |
|
Uranyl phosphate sheet reconstruction during dehydration of |
|
metatorbernite [Cu(UO2)2(PO4)2*8H2O] |
|
Note: This is the 8.3 Angstrom phase while heating at 129 C |
|
Locality: Bois Noirs, France |
|
_database_code_amcsd 0016812 |
|
6.95510 6.95510 16.6604 90 90 90 *P4/n |
|
.25 -.25 0 |
|
atom x y z occ Uiso |
|
Cu1 .25 .25 .2999 .881 .0135 |
|
U1 .25 .25 .04955 .0135 |
|
U2 .25 .25 .55328 .0135 |
|
P1 .25 .75 0 .0133 |
|
P2 .25 .75 .5 .0133 |
|
O1 .25 .25 .4485 .01 |
|
O2 .25 .25 .9400 .01 |
|
O3 .25 .25 .6588 .01 |
|
O4 .25 .25 .1519 .01 |
|
O5 .304 .9096 .0579 .022 |
|
O6 .266 .9319 .5515 .022 |
|
Wat7 .559 .172 .2989 .69 .03 |
|
Wat8 .3396 .455 .8059 .841 .03 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Metatorbernite |
|
Stubbs J E, Post J E, Elbert D C, Heaney P J, Veblen D R |
| |
American Mineralogist 95 (2010) 1132-1140 |
|
Uranyl phosphate sheet reconstruction during dehydration of |
|
metatorbernite [Cu(UO2)2(PO4)2*8H2O] |
|
Note: This is the 6.9 Angstrom phase while heating at 173 C |
|
Locality: Bois Noirs, France |
|
_database_code_amcsd 0016813 |
|
14.4979 7.0159 6.6312 90 107.585 90 P2_1 |
|
atom x y z occ Uiso |
|
Cu1 .2324 .475 .527 .930 .008 |
|
U1 .0188 .7894 .1541 .0114 |
|
U2 .4942 .2192 .8375 .0114 |
|
P1 .0559 .2993 .3491 .027 |
|
P2 .4918 .7013 .6356 .027 |
|
O1 .1461 .844 .227 .01 |
|
O2 .3627 .245 .774 .01 |
|
O3 -.1081 .730 .086 .01 |
|
O4 .6234 .206 .889 .01 |
|
O5 .0542 .469 .202 .01 |
|
O6 .5189 .539 .801 .01 |
|
O7 .0130 .125 .202 .01 |
|
O8 .5060 .884 .773 .01 |
|
O9 -.0110 .339 .491 .01 |
|
O10 .5654 .703 .519 .01 |
|
O11 .1596 .250 .472 .01 |
|
O12 .3844 .689 .497 .01 |
|
Wat13 .749 -.041 .042 .01 |
|
Wat14 .701 -.191 .724 .01 |
|
Wat15 .731 .499 .792 .01 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Fernandinite |
|
Evans H T, Post J E, Ross D R, Nelen J A |
|
The Canadian Mineralogist 32 (1994) 339-351 |
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The crystal structure and crystal chemistry of fernandinite and corvusite |
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Minasragu, Peru, with general formula (Ca,Na,K)x(V,Fe,Ti)8O20.4H2O |
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Locality: Minasragu, Peru |
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_database_code_amcsd 0005363 |
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11.680 3.6537 11.023 90 105.00 90 C2/m |
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atom x y z occ Uiso |
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V1 .8018 0 .1370 .01 |
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V2 .0982 0 .1378 .01 |
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Ca1 .061 0 .506 .46 .02 |
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Ca2 .568 0 .478 .26 .02 |
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O1 .946 0 .096 .01 |
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O2 .849 0 .283 .01 |
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O3 .629 0 .120 .01 |
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O4 .274 0 .100 .01 |
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O5 .110 0 .286 .01 |
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Rancieite |
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Ertl A, Pertlik F, Prem M, Post J E, Kim S J, Brandstatter F, Schuster R |
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European Journal of Mineralogy 17 (2005) 163-172 |
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Rancieite crystals from Friesach, Carinthia, Austria |
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Note: Birnessite group |
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Locality: Friesach, Carinthia, Austria |
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_database_code_amcsd 0007090 |
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2.845 2.845 7.485 90 90 120 P-3 |
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atom x y z occ Biso |
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Ca .5 0 .5 .53 1.40 |
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Mn4+ 0 0 0 1/6 1.40 |
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O1 1/3 2/3 .140 1/3 1.40 |
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O2 0 0 .5 .32 1.40 |
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O3 2/3 1/3 .380 .60 1.40 |
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Priderite |
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Post J E, Von Dreele R B, Buseck P R |
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Acta Crystallographica B38 (1982) 1056-1065 |
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Symmetry and cation displacements in hollandites: |
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structure refinements of hollandite, cryptomelane and priderite |
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Locality: West Kimberley, Australia |
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Note: Anisotropic displacement factors from ICSD |
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_database_code_amcsd 0009757 |
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10.139 10.139 2.9664 90 90 90 I4/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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K 0 0 .03 .33 .026 .0214 .0214 .036 0 0 0 |
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Ba 0 0 .18 .05 .024 .013 .013 .076 0 0 0 |
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Na 0 0 .5 .02 .01 |
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Ti4+ .85138 .33235 0 .84 .0076 .0078 .0099 .0059 0 0 -.0017 |
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Fe3+ .85138 .33235 0 .13 .0076 .0078 .0099 .0059 0 0 -.0017 |
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Mg .85138 .33235 0 .03 .0076 .0078 .0099 .0059 0 0 -.0017 |
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O1 .65498 .29604 0 .0062 .0059 .0064 .0063 0 0 -.0001 |
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O2 .04076 .33441 0 .0068 .0046 .0104 .0067 0 0 -.0001 |
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Cryptomelane |
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Post J E, Von Dreele R B, Buseck P R |
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Acta Crystallographica B38 (1982) 1056-1065 |
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Symmetry and cation displacements in hollandites: |
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structure refinements of hollandite, cryptomelane and priderite |
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Locality: Chindwara, India |
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Note: -1M polytype |
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Note: Anisotropic displacement factors from ICSD |
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_database_code_amcsd 0009758 |
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9.956 2.8705 9.706 90 90.95 90 I2/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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K 0 0 0 .65 .026 .017 .072 .015 0 .0015 0 |
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Na 0 .5 0 .11 .03 .023 .045 .019 0 .019 0 |
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Sr 0 .185 0 .04 .02 .013 .045 .008 0 .000 0 |
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Mn4+1 .85145 0 .33185 .79 .0044 .0056 .0029 .0055 0 .0007 0 |
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Mn3+1 .85145 0 .33185 .15 .0044 .0056 .0029 .0055 0 .0007 0 |
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Fe1 .85145 0 .33185 .04 .0044 .0056 .0029 .0055 0 .0007 0 |
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Al1 .85145 0 .33185 .02 .0044 .0056 .0029 .0055 0 .0007 0 |
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Mn4+2 .33546 0 .15305 .79 .0043 .0060 .0028 .0051 0 .0017 0 |
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Mn3+2 .33546 0 .15305 .15 .0043 .0060 .0028 .0051 0 .0017 0 |
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Fe2 .33546 0 .15305 .04 .0043 .0060 .0028 .0051 0 .0017 0 |
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Al2 .33546 0 .15305 .02 .0043 .0060 .0028 .0051 0 .0017 0 |
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O1 .6572 0 .3019 .0068 .0094 .0049 .0072 0 .0021 0 |
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O2 .6561 0 .0420 .0070 .0123 .0050 .0058 0 .0012 0 |
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O3 .2947 0 .3499 .0068 .0082 .0049 .0078 0 .0013 0 |
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O4 .0423 0 .3249 .0072 .0064 .0047 .0126 0 .0007 0 |
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Hollandite |
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Post J E, Von Dreele R B, Buseck P R |
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Acta Crystallographica B38 (1982) 1056-1065 |
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Symmetry and cation displacements in hollandites: |
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structure refinements of hollandite, cryptomelane and priderite |
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Locality: Stuor Njuoskes, Sweden |
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Note: Anisotropic displacement factors from ICSD |
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_database_code_amcsd 0009759 |
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10.026 2.8782 9.729 90 91.03 90 I2/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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Ba 0 0 0 .34 .014 .0137 .020 .0144 .0000 0 0 |
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Pb 0 .202 0 .04 .036 .031 .059 .029 .0006 0 0 |
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Mn4+1 .85183 0 .33266 .75 .0049 .0063 .0026 .0074 -.0001 0 0 |
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Mn3+1 .85183 0 .33266 .06 .0049 .0063 .0026 .0074 -.0001 0 0 |
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Fe1 .85183 0 .33266 .16 .0049 .0063 .0026 .0074 -.0001 0 0 |
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Al1 .85183 0 .33266 .03 .0049 .0063 .0026 .0074 -.0001 0 0 |
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Mn4+2 .33670 0 .15345 .75 .0050 .0071 .0028 .0064 .0006 0 0 |
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Mn3+2 .33670 0 .15345 .06 .0050 .0071 .0028 .0064 .0006 0 0 |
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Fe2 .33670 0 .15345 .16 .0050 .0071 .0028 .0064 .0006 0 0 |
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Al2 .33670 0 .15345 .03 .0050 .0071 .0028 .0064 .0006 0 0 |
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O1 .6583 0 .3022 .0088 .0100 .0071 .0091 .0000 0 0 |
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O2 .6552 0 .0414 .0084 .0128 .0056 .0080 .0006 0 0 |
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O3 .2940 0 .3502 .0088 .0092 .0074 .0096 -.0003 0 0 |
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O4 .0415 0 .3222 .0079 .0068 .0053 .0133 .0009 0 0 |
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|
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Bannisterite |
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Heaney P J, Post J E, Evans H T |
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Clays and Clay Minerals 40 (1992) 129-144 |
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The crystal structure of bannisterite |
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Locality: Broken Hill, Australia |
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_database_code_amcsd 0012233 |
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22.286 16.3860 24.575 90 94.355 90 A2/a |
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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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Mn1 .06358 .39253 .25829 .553 .0098 .0137 .0191 -.0027 .0026 -.0023 |
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Fe1 .06358 .39253 .25829 .457 .0098 .0137 .0191 -.0027 .0026 -.0023 |
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Mg1 .06358 .39253 .25829 .014 .0098 .0137 .0191 -.0027 .0026 -.0023 |
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Zn1 .06358 .39253 .25829 .007 .0098 .0137 .0191 -.0027 .0026 -.0023 |
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Mn2 .06277 .19548 .24175 .553 .0077 .0093 .0186 -.0006 .0021 .0004 |
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Fe2 .06277 .19548 .24175 .457 .0077 .0093 .0186 -.0006 .0021 .0004 |
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Mg2 .06277 .19548 .24175 .014 .0077 .0093 .0186 -.0006 .0021 .0004 |
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Zn2 .06277 .19548 .24175 .007 .0077 .0093 .0186 -.0006 .0021 .0004 |
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Mn3 .18953 .48491 .25869 .553 .0108 .0104 .0221 .0002 .0021 .0008 |
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Fe3 .18953 .48491 .25869 .457 .0108 .0104 .0221 .0002 .0021 .0008 |
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Mg3 .18953 .48491 .25869 .014 .0108 .0104 .0221 .0002 .0021 .0008 |
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Zn3 .18953 .48491 .25869 .007 .0108 .0104 .0221 .0002 .0021 .0008 |
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Mn4 .18545 .28550 .24081 .553 .0090 .0104 .0216 -.0005 -.0003 -.0001 |
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Fe4 .18545 .28550 .24081 .457 .0090 .0104 .0216 -.0005 -.0003 -.0001 |
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Mg4 .18545 .28550 .24081 .014 .0090 .0104 .0216 -.0005 -.0003 -.0001 |
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Zn4 .18545 .28550 .24081 .007 .0090 .0104 .0216 -.0005 -.0003 -.0001 |
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Mn5 .18608 .08489 .23210 .553 .0131 .0119 .0237 .0003 .0025 -.0015 |
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Fe5 .18608 .08489 .23210 .457 .0131 .0119 .0237 .0003 .0025 -.0015 |
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Mg5 .18608 .08489 .23210 .014 .0131 .0119 .0237 .0003 .0025 -.0015 |
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Zn5 .18608 .08489 .23210 .007 .0131 .0119 .0237 .0003 .0025 -.0015 |
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Mn6 .31230 .38450 .24632 .553 .0105 .0110 .0262 .0003 .0033 .0007 |
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Fe6 .31230 .38450 .24632 .457 .0105 .0110 .0262 .0003 .0033 .0007 |
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Mg6 .31230 .38450 .24632 .014 .0105 .0110 .0262 .0003 .0033 .0007 |
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Zn6 .31230 .38450 .24632 .007 .0105 .0110 .0262 .0003 .0033 .0007 |
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Mn7 .31093 .18718 .23597 .553 .0097 .0103 .0241 .0013 .0033 .0017 |
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Fe7 .31093 .18718 .23597 .457 .0097 .0103 .0241 .0013 .0033 .0017 |
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Mg7 .31093 .18718 .23597 .014 .0097 .0103 .0241 .0013 .0033 .0017 |
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Zn7 .31093 .18718 .23597 .007 .0097 .0103 .0241 .0013 .0033 .0017 |
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Mn8 .43892 .49370 .26521 .553 .0156 .0165 .0268 .0014 .0019 .0041 |
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Fe8 .43892 .49370 .26521 .457 .0156 .0165 .0268 .0014 .0019 .0041 |
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Mg8 .43892 .49370 .26521 .014 .0156 .0165 .0268 .0014 .0019 .0041 |
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Zn8 .43892 .49370 .26521 .007 .0156 .0165 .0268 .0014 .0019 .0041 |
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Mn9 .43639 .29220 .24845 .553 .0084 .0089 .0199 .0014 .0010 .0014 |
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Fe9 .43639 .29220 .24845 .457 .0084 .0089 .0199 .0014 .0010 .0014 |
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Mg9 .43639 .29220 .24845 .014 .0084 .0089 .0199 .0014 .0010 .0014 |
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Zn9 .43639 .29220 .24845 .007 .0084 .0089 .0199 .0014 .0010 .0014 |
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Mn10 .43533 .09264 .23354 .553 .0125 .0112 .0226 .0017 .0039 .0017 |
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Fe10 .43533 .09264 .23354 .457 .0125 .0112 .0226 .0017 .0039 .0017 |
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Mg10 .43533 .09264 .23354 .014 .0125 .0112 .0226 .0017 .0039 .0017 |
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Zn10 .43533 .09264 .23354 .007 .0125 .0112 .0226 .0017 .0039 .0017 |
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Si1 .12276 .40089 .14051 .0096 .0083 .0096 -.0016 .0030 -.0016 |
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Si2 .39916 .40131 .14150 .0094 .0085 .0154 .0018 -.0008 -.0010 |
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Si3 .52154 .31697 .14636 .0074 .0074 .0136 -.0003 .0008 -.0002 |
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Si4 .52222 .13100 .12898 .0086 .0074 .0155 .0009 .0001 .0002 |
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Si5 .64427 .04517 .12842 .0072 .0093 .0168 -.0011 .0016 -.0015 |
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Si6 .63928 .41348 .15170 .0055 .0072 .0139 -.0003 .0003 .0005 |
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Si7 .76188 .32840 .15216 .0072 .0068 .0143 -.0007 .0008 -.0002 |
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Si8 .76141 .14342 .14244 .0078 .0069 .0161 -.0009 .0021 -.0013 |
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Si9 .87505 .04534 .12707 .0066 .0102 .0163 -.0005 .0029 -.0027 |
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Si10 .88437 .41307 .15211 .0083 .0068 .0135 -.0006 .0012 .0010 |
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Si11 .00105 .31627 .14439 .0075 .0073 .0151 -.0001 .0020 -.0012 |
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Si12 .99775 .13038 .12698 .0090 .0099 .0160 -.0025 .0039 -.0027 |
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Si13 .11169 .10688 .06476 .844 .0119 .0094 .0134 -.0002 .0024 .0005 |
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Al13 .11169 .10688 .06476 .156 .0119 .0094 .0134 -.0002 .0024 .0005 |
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Si14 .18347 .27205 .06454 .575 .0126 .0117 .0145 -.0004 .0023 -.0011 |
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Al14 .18347 .27205 .06454 .425 .0126 .0117 .0145 -.0004 .0023 -.0011 |
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Si15 .32627 .27292 .06505 .478 .0126 .0116 .0147 .0002 .0002 -.0013 |
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Al15 .32627 .27292 .06505 .522 .0126 .0116 .0147 .0002 .0002 -.0013 |
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Si16 .39845 .10772 .06564 .921 .0111 .0088 .0136 -.0006 .0011 -.0001 |
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Al16 .39845 .10772 .06564 .079 .0111 .0088 .0136 -.0006 .0011 -.0001 |
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O1 .1384 .3901 .2052 .0154 .0103 .0189 .0022 .0050 .0013 |
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O2 .3959 .3922 .2063 .0136 .0142 .0137 .0033 .0013 .0000 |
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O3 .4793 .1914 .2884 .0119 .0144 .0143 .0014 .0024 .0003 |
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O4 .4808 .3903 .3072 .0151 .0201 .0157 .0044 .0039 .0030 |
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O5 .3564 .4791 .3075 .0147 .0173 .0215 .0052 .0015 .0006 |
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O6 .3564 .0850 .2826 .0084 .0091 .0163 -.0003 -.0006 -.0008 |
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O7 .2319 .1794 .2820 .0131 .0149 .0116 -.0004 .0009 .0005 |
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O8 .2317 .3730 .2930 .0130 .0105 .0116 .0009 .0010 -.0007 |
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O9 .1134 .4773 .3089 .0123 .0153 .0176 .0007 .0010 -.0037 |
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O10 .1071 .0870 .2818 .0127 .0093 .0156 -.0017 .0016 -.0016 |
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O11 .0129 .3061 .2094 .0100 .0135 .0143 .0024 .0039 .0006 |
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O12 .0127 .1098 .1910 .0145 .0217 .0144 -.0030 .0015 -.0013 |
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O13 .1033 .0975 -.0007 .0275 .0293 .0095 -.0051 -.0058 -.0016 |
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O14 .1670 .2985 .0001 .0229 .0133 .0192 .0056 -.0016 .0017 |
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O15 .1303 .4967 .1257 .0200 .0098 .0134 -.0018 -.0015 .0007 |
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O16 .0537 .3726 .1221 .0124 .0195 .0167 -.0079 .0036 .0018 |
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O17 .1686 .3518 .1053 .0168 .0155 .0238 -.0036 .0050 -.0041 |
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O18 .1410 .1941 .0838 .0173 .0198 .0203 -.0006 .0044 .0009 |
|
O19 .0461 .0926 .0894 .0148 .0136 .0269 .0000 .0080 -.0023 |
|
O20 .1545 .0336 .0907 .0150 .0162 .0363 -.0012 .0070 .0086 |
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O21 .2556 .2515 .0784 .0218 .0205 .0284 .0034 .0050 .0007 |
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O22 .3908 .4970 .1262 .0209 .0110 .0170 .0007 .0007 -.0001 |
|
O23 .4640 .3712 .1235 .0140 .0221 .0135 .0063 .0023 .0024 |
|
O24 .3477 .3531 .1064 .0201 .0171 .0218 .0010 -.0014 -.0046 |
|
O25 .3721 .1942 .0844 .0150 .0175 .0189 -.0013 .0020 -.0007 |
|
O26 .3598 .0348 .0908 .0148 .0160 .0306 .0045 -.0016 .0094 |
|
O27 .4668 .0937 .0918 .0127 .0113 .0281 .0010 -.0050 -.0050 |
|
O28 .4801 .2717 .3817 .0251 .0094 .0166 -.0018 .0019 -.0006 |
|
O29 .2993 .1252 .3697 .0077 .0119 .0203 .0022 .0025 .0022 |
|
O30 .4179 .1404 .3712 .0136 .0175 .0245 -.0078 .0038 .0004 |
|
O31 .4164 .4063 .3921 .0112 .0189 .0134 .0032 .0033 -.0009 |
|
O32 .3011 .3946 .3830 .0136 .0195 .028 -.0024 .0022 .0034 |
|
O33 .2399 .2616 .3740 .0230 .0107 .0148 -.0006 -.0008 .0000 |
|
O34 .1811 .1229 .3691 .0135 .0143 .0179 -.0043 .0031 .0011 |
|
O35 .0634 .1422 .3725 .0123 .0164 .0229 .0044 .0030 -.0031 |
|
O36 .0018 .2722 .3841 .0181 .0116 .0197 .0006 -.0010 -.0019 |
|
O37 .0676 .4058 .3937 .0112 .0142 .0267 -.0055 .0064 -.0024 |
|
O38 .1826 .3964 .3853 .0117 .0220 .0176 .0044 .0022 -.0004 |
|
OH39 .0201 .4958 .2247 .0104 .0135 .0218 -.0027 .0026 -.0027 |
|
OH40 .3931 .1955 .1991 .0114 .0150 .0183 .0014 .0054 -.0023 |
|
OH41 .2701 .4893 .2172 .0100 .0102 .0262 -.0008 .0045 .0036 |
|
OH42 .2654 .2891 .2006 .0183 .0106 .0228 -.0031 .0040 .0019 |
|
OH43 .2681 .0850 .1933 .0172 .0136 .0192 .0013 .0027 -.0016 |
|
OH44 .1401 .1912 .1978 .0152 .0149 .0162 -.0028 .0018 -.0003 |
|
OH45 .3550 .2826 .2868 .0078 .0157 .0223 .0001 .0001 .0003 |
|
OH46 .1093 .2850 .2880 .0135 .0111 .0108 -.0021 .0013 .0015 |
|
Ca .2292 .5584 .0003 .5 .077 .044 .121 -.008 .004 -.008 |
|
K1 .25 .9720 0 .263 .107 .133 .036 0 -.007 0 |
|
K2 .0176 .9745 .0012 .152 .042 .070 .027 -.051 .004 -.007 |
|
Wat50 .2558 .4709 .0742 .033 .026 .117 -.001 .011 -.015 |
|
Wat51 .1485 .4734 .0001 .5 .044 .053 .043 -.001 -.004 .008 |
|
Wat52 .1412 .6409 .0008 .5 .166 .071 .084 .040 .016 -.013 |
|
Wat53 .2467 .6981 -.0041 .5 .275 .066 .084 -.025 .025 -.020 |
|
Wat54 .3361 .5479 -.0013 .5 .066 .208 .091 .041 .006 .003 |
|
Wat55 .1762 .8110 .0020 .5 .318 .075 .072 -.025 -.026 .003 |
|
Wat56 .4100 .4461 .0015 .5 .386 .143 .063 -.150 -.016 .002 |
|
Wat57 .25 .0928 0 .33 .074 .145 .097 0 .018 0 |
|
Wat58 .4781 .2807 -.0005 .57 .319 .763 .143 .079 .058 -.116 |
|
Wat59 .0402 .5529 -.0035 .93 .304 .458 .362 .192 .039 .096 |
|
Wat60 .3925 .7495 -.0023 .5 .315 .627 .099 -.119 .017 -.050 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Bannisterite |
|
Heaney P J, Post J E, Evans H T |
| |
Clays and Clay Minerals 40 (1992) 129-144 |
|
The crystal structure of bannisterite |
|
Locality: Franklin Furnace, New Jersey, USA |
|
_database_code_amcsd 0012234 |
|
22.265 16.368 24.668 90 94.285 90 A2/a |
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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) |
|
Mn1 .06395 .39172 .25824 .622 .0082 .0083 .0126 -.0009 .0000 -.0010 |
|
Fe1 .06395 .39172 .25824 .145 .0082 .0083 .0126 -.0009 .0000 -.0010 |
|
Mg1 .06395 .39172 .25824 .143 .0082 .0083 .0126 -.0009 .0000 -.0010 |
|
Zn1 .06395 .39172 .25824 .101 .0082 .0083 .0126 -.0009 .0000 -.0010 |
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Mn2 .06248 .19552 .24150 .622 .0063 .0084 .0117 -.0008 .0001 -.0002 |
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Fe2 .06248 .19552 .24150 .145 .0063 .0084 .0117 -.0008 .0001 -.0002 |
|
Mg2 .06248 .19552 .24150 .143 .0063 .0084 .0117 -.0008 .0001 -.0002 |
|
Zn2 .06248 .19552 .24150 .101 .0063 .0084 .0117 -.0008 .0001 -.0002 |
|
Mn3 .18958 .48451 .25857 .622 .0070 .0093 .0143 .0005 .0000 .0018 |
|
Fe3 .18958 .48451 .25857 .145 .0070 .0093 .0143 .0005 .0000 .0018 |
|
Mg3 .18958 .48451 .25857 .143 .0070 .0093 .0143 .0005 .0000 .0018 |
|
Zn3 .18958 .48451 .25857 .101 .0070 .0093 .0143 .0005 .0000 .0018 |
|
Mn4 .18614 .28580 .23989 .622 .0067 .0076 .0126 -.0005 -.0008 -.0009 |
|
Fe4 .18614 .28580 .23989 .145 .0067 .0076 .0126 -.0005 -.0008 -.0009 |
|
Mg4 .18614 .28580 .23989 .143 .0067 .0076 .0126 -.0005 -.0008 -.0009 |
|
Zn4 .18614 .28580 .23989 .101 .0067 .0076 .0126 -.0005 -.0008 -.0009 |
|
Mn5 .18593 .08659 .23173 .622 .0098 .0091 .0160 -.0003 -.0011 -.0013 |
|
Fe5 .18593 .08659 .23173 .145 .0098 .0091 .0160 -.0003 -.0011 -.0013 |
|
Mg5 .18593 .08659 .23173 .143 .0098 .0091 .0160 -.0003 -.0011 -.0013 |
|
Zn5 .18593 .08659 .23173 .101 .0098 .0091 .0160 -.0003 -.0011 -.0013 |
|
Mn6 .31203 .38372 .24574 .622 .0079 .0096 .0180 .0010 .0002 .0023 |
|
Fe6 .31203 .38372 .24574 .145 .0079 .0096 .0180 .0010 .0002 .0023 |
|
Mg6 .31203 .38372 .24574 .143 .0079 .0096 .0180 .0010 .0002 .0023 |
|
Zn6 .31203 .38372 .24574 .101 .0079 .0096 .0180 .0010 .0002 .0023 |
|
Mn7 .31049 .18732 .23522 .622 .0075 .0088 .0163 .0004 .0066 .0009 |
|
Fe7 .31049 .18732 .23522 .145 .0075 .0088 .0163 .0004 .0066 .0009 |
|
Mg7 .31049 .18732 .23522 .143 .0075 .0088 .0163 .0004 .0066 .0009 |
|
Zn7 .31049 .18732 .23522 .101 .0075 .0088 .0163 .0004 .0066 .0009 |
|
Mn8 .43868 .49424 .26580 .622 .0085 .0107 .0161 .0024 .0003 .0035 |
|
Fe8 .43868 .49424 .26580 .145 .0085 .0107 .0161 .0024 .0003 .0035 |
|
Mg8 .43868 .49424 .26580 .143 .0085 .0107 .0161 .0024 .0003 .0035 |
|
Zn8 .43868 .49424 .26580 .101 .0085 .0107 .0161 .0024 .0003 .0035 |
|
Mn9 .43620 .29186 .24771 .622 .0074 .0104 .0148 .0013 .0000 .0041 |
|
Fe9 .43620 .29186 .24771 .145 .0074 .0104 .0148 .0013 .0000 .0041 |
|
Mg9 .43620 .29186 .24771 .143 .0074 .0104 .0148 .0013 .0000 .0041 |
|
Zn9 .43620 .29186 .24771 .101 .0074 .0104 .0148 .0013 .0000 .0041 |
|
Mn10 .43463 .09284 .23280 .622 .0092 .0106 .0153 .0014 .0000 .0021 |
|
Fe10 .43463 .09284 .23280 .145 .0092 .0106 .0153 .0014 .0000 .0021 |
|
Mg10 .43463 .09284 .23280 .143 .0092 .0106 .0153 .0014 .0000 .0021 |
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Zn10 .43463 .09284 .23280 .101 .0092 .0106 .0153 .0014 .0000 .0021 |
|
Si1 .12270 .40077 .14081 .0110 .0090 .0104 -.0018 .0004 -.0012 |
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Si2 .39940 .40175 .14188 .0108 .0092 .0107 .0012 -.0021 -.0001 |
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Si3 .52182 .31674 .14681 .0106 .0084 .0102 -.0001 -.0011 -.0009 |
|
Si4 .52240 .13016 .12889 .0101 .0095 .0128 .0005 -.0019 .0000 |
|
Si5 .64491 .04461 .12863 .0095 .0096 .0125 -.0008 -.0016 -.0011 |
|
Si6 .63959 .41334 .15176 .0090 .0089 .0120 .0001 -.0011 .0012 |
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Si7 .76218 .32817 .15285 .0095 .0085 .0118 .0007 -.0001 .0002 |
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Si8 .76175 .14303 .14316 .0078 .0077 .0133 -.0002 -.0014 .0005 |
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Si9 .87565 .04426 .12768 .0085 .0104 .0124 .0013 -.0005 -.0016 |
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Si10 .88471 .41233 .15251 .0083 .0082 .0108 -.0009 -.0006 .0004 |
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Si11 .00114 .31556 .14498 .0086 .0081 .0108 -.0008 -.0003 -.0011 |
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Si12 .99855 .12907 .12746 .0111 .0091 .0121 -.0006 .0001 -.0004 |
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Si13 .11195 .10663 .06457 .812 .0141 .0106 .0113 .0000 .0015 .0000 |
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Al13 .11195 .10663 .06457 .188 .0141 .0106 .0113 .0000 .0015 .0000 |
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Si14 .18290 .27325 .06420 .645 .0137 .0126 .0108 .0004 -.0006 -.0009 |
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Al14 .18290 .27325 .06420 .355 .0137 .0126 .0108 .0004 -.0006 -.0009 |
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Si15 .32666 .27436 .06447 .446 .0120 .0140 .0136 .0003 -.0012 -.0014 |
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Al15 .32666 .27436 .06447 .554 .0120 .0140 .0136 .0003 -.0012 -.0014 |
|
Si16 .39832 .10806 .06528 .921 .0106 .0102 .0109 .0005 -.0011 .0001 |
|
Al16 .39832 .10806 .06528 .079 .0106 .0102 .0109 .0005 -.0011 .0001 |
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O1 .1376 .3892 .2052 .0114 .0112 .0163 -.0019 -.0023 .0017 |
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O2 .3955 .3924 .2069 .0112 .0117 .0141 -.0018 .0015 -.0014 |
|
O3 .4797 .1919 .2884 .0109 .0100 .0184 .0019 .0020 -.0001 |
|
O4 .4824 .3917 .3077 .0116 .0169 .0163 -.0002 -.0006 .0063 |
|
O5 .3570 .4795 .3083 .0112 .0159 .0208 -.0014 .0001 .0006 |
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O6 .3564 .0855 .2829 .0119 .0111 .0113 -.0010 -.0009 -.0021 |
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O7 .2323 .1795 .2823 .0142 .0094 .0102 .0000 .0022 -.0004 |
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O8 .2324 .3728 .2925 .0121 .0109 .0122 -.0030 -.0017 -.0010 |
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O9 .1129 .4785 .3089 .0138 .0115 .0177 -.0022 .0016 -.0010 |
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O10 .1081 .0883 .2825 .0105 .0108 .0138 -.0020 -.0009 .0005 |
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O11 .0129 .3051 .2098 .0119 .0126 .0128 -.0031 .0022 .0020 |
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O12 .0125 .1081 .1913 .0134 .0140 .0161 -.0065 -.0004 .0020 |
|
O13 .1029 .0964 -.0007 .0328 .0238 .0146 -.0061 -.0016 .0005 |
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O14 .1662 .3003 .0009 .0196 .0194 .0215 .0039 -.0017 .0010 |
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O15 .1300 .4961 .1258 .0235 .0111 .0135 -.0052 -.0019 .0015 |
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O16 .0536 .3725 .1235 .0147 .0151 .0130 -.0051 -.0036 .0042 |
|
O17 .1678 .3514 .1054 .0193 .0193 .0145 .0011 -.0008 .0009 |
|
O18 .1406 .1956 .0820 .0171 .0236 .0132 -.0008 -.0010 -.0024 |
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O19 .0469 .0914 .0899 .0207 .0101 .0203 -.0032 .0022 -.0026 |
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O20 .1557 .0336 .0909 .0200 .0168 .0274 -.0027 .0059 .0045 |
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O21 .2553 .2530 .0762 .0166 .0237 .0189 -.0016 .0008 -.0050 |
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O22 .3923 .4979 .1276 .0177 .0130 .0142 .0027 -.0027 -.0002 |
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O23 .4644 .3715 .1242 .0151 .0166 .0114 .0072 -.0003 .0023 |
|
O24 .3472 .3541 .1064 .0150 .0158 .0199 -.0035 -.0053 .0000 |
|
O25 .3720 .1943 .0827 .0173 .0189 .0174 .0018 -.0058 -.0010 |
|
O26 .3594 .0352 .0905 .0101 .0205 .0271 .0004 -.0059 .0028 |
|
O27 .4673 .0933 .0911 .0082 .0120 .0295 -.0005 -.0076 -.0029 |
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O28 .4791 .2721 .3808 .0204 .0125 .0139 -.0001 -.0033 .0001 |
|
O29 .2992 .1252 .3695 .0101 .0145 .0152 .0031 -.0022 -.0006 |
|
O30 .4181 .1402 .3714 .0157 .0181 .0144 -.0044 -.0044 .0021 |
|
O31 .4164 .4063 .3917 .0118 .0173 .0101 .0030 .0006 .0010 |
|
O32 .3010 .3947 .3828 .0136 .0214 .0166 -.0039 -.0045 .0073 |
|
O33 .2389 .2621 .3739 .0213 .0105 .0132 -.0016 -.0037 -.0023 |
|
O34 .1811 .1234 .3684 .0151 .0135 .0115 -.0019 -.0036 .0027 |
|
O35 .0632 .1434 .3713 .0136 .0172 .0151 .0047 -.0028 -.0038 |
|
O36 .0006 .2728 .3831 .0245 .0103 .0138 -.0002 -.0025 .0004 |
|
O37 .0674 .4063 .3925 .0173 .0153 .0175 -.0016 -.0017 .0050 |
|
O38 .1818 .3971 .3845 .0167 .0193 .0150 .0060 .0007 .0004 |
|
OH39 .0203 .4961 .2229 .0193 .0107 .0136 -.0014 .0001 -.0001 |
|
OH40 .3926 .1967 .1983 .0184 .0114 .0186 .0041 .0020 -.0006 |
|
OH41 .2704 .4897 .2159 .0158 .0097 .0151 .0024 .0018 -.0004 |
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OH42 .2656 .2898 .2005 .0139 .0161 .0160 .0028 -.0005 .0060 |
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OH43 .2684 .0841 .1937 .0162 .0152 .0113 .0013 -.0005 .0009 |
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OH44 .1393 .1924 .1975 .0151 .0135 .0129 -.0033 -.0015 -.0003 |
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OH45 .3552 .2839 .2874 .0148 .0131 .0143 .0004 -.0014 -.0007 |
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OH46 .1092 .2856 .2895 .0156 .0124 .0139 -.0019 -.0012 -.0019 |
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Ca .2309 .5613 .0010 .5 .075 .044 .110 -.011 .000 .000 |
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K1 .2653 .9560 -.0030 .188 .119 .106 .0080 .008 -.055 -.011 |
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K2 .0182 .9721 .0012 .192 .056 .097 .022 -.062 -.008 .005 |
|
Wat50 .2550 .4707 .0753 .041 .040 .087 -.005 -.004 -.018 |
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Wat51 .1496 .4745 .0003 .5 .049 .039 .040 .010 -.003 .001 |
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Wat52 .1360 .6495 -.0009 .5 .134 .0142 .129 .047 -.012 .006 |
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Wat53 .2594 .6961 -.0036 .5 .581 .118 .072 -.216 .064 -.044 |
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Wat54 .3393 .5582 .0012 .5 .094 .503 .077 .004 -.008 -.023 |
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Wat55 .1716 .8285 -.0003 .5 .345 .195 .028 -.089 -.018 -.001 |
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Wat56 .4098 .4543 .0021 .5 .740 .245 .091 .029 .123 .028 |
|
Wat57 .25 .1054 0 .43 .067 .110 .100 0 -.031 0 |
|
Wat58 .5000 .2932 -.0007 .46 .740 .611 .007 .338 -.010 -.005 |
|
Wat59 .4670 .5607 .0092 .67 .262 .695 .383 -.330 .151 -.214 |
|
Wat60 .3837 .7969 -.0003 .5 .299 .556 .184 -.142 -.042 .003 |
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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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