|
Bariopharmacoalumite |
| |
Grey I E, Mumme W G, Price J R, Mills S J, Macrae C M, Favreau G |
|
Mineralogical Magazine 78 (2014) 851-860 |
|
BaCu ordering in bariopharmacoalumite-Q2a2b2c from Cap Garonne, France |
|
Locality: South mine, Cap Garonne, France |
|
_database_code_amcsd 0020526 |
|
15.405 15.405 15.553 90 90 90 I-42m |
|
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 0 0 .25014 .812 .0182 .0154 .0154 .0238 -.0005 0 0 |
|
Ba2 .2525 .5 0 .042 .060 |
|
Ba3 .2520 .5 .5 .042 .060 |
|
Cu .5 0 .3637 .100 .073 |
|
As1 .24522 .24522 -.0006 .945 .0223 .0235 .0235 .0198 -.0147 -.0032 -.0032 |
|
Al1 .24522 .24522 -.0006 .055 .0223 .0235 .0235 .0198 -.0147 -.0032 -.0032 |
|
As2 .00045 .25021 .25502 .945 .0207 .0148 .0220 .0251 .0010 .0003 -.0004 |
|
Al2 .00045 .25021 .25502 .055 .0207 .0148 .0220 .0251 .0010 .0003 -.0004 |
|
Al3 .3212 .3212 .3169 .0193 .0175 .0175 .023 -.0010 .0016 .0016 |
|
Al4 .8187 .3223 .3203 .0192 .0157 .0139 .0278 .0007 -.0005 -.0011 |
|
Al5 .8175 .8175 .3222 .0194 .0162 .0162 .026 -.0006 .0036 .0036 |
|
O1A .3179 .3179 .4358 .029 .029 .029 .029 -.020 .004 .004 |
|
O1B .8091 .3190 .4386 .0254 .029 .019 .028 .006 .000 -.005 |
|
O1C .8104 .8104 .4399 .031 .035 .035 .023 -.024 .000 .000 |
|
O2A .3182 .4399 .3059 .0225 .026 .018 .023 .001 -.002 .002 |
|
O2B .8146 .4401 .3094 .0290 .029 .022 .036 .005 -.007 .000 |
|
O2C .3138 .9386 .3178 .0285 .035 .019 .031 .005 -.013 .001 |
|
O2D .8144 .9368 .3165 .0271 .032 .016 .034 .001 -.009 .002 |
|
OH3A .1919 .1919 .1956 .019 .019 .019 .019 -.004 .003 .003 |
|
OH3B .6946 .1928 .1925 .0211 .021 .013 .030 -.004 -.001 -.001 |
|
OH3C .6946 .6946 .1894 .027 .027 .027 .026 -.003 .003 .003 |
|
O4 .5 0 .25 .100 .073 |
|
O5 .5 0 .5 .100 .073 |
|
Wat1A .0847 .0847 .6133 .034 |
|
Wat1B .5844 .5844 .6153 .031 |
|
Wat1C .5789 .1392 .5721 .54 .069 |
|
Wat1D .5770 .0900 .6180 .46 .069 |
|
Wat2A .3077 .5 0 .81 .0302 |
|
Wat2B .3094 .5 .5 .81 .0302 |
|
Wat3 0 0 0 .21 .06 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking
Total number of retrieved datasets: 