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Trona |
 |
Choi C S, Mighell A D |
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Acta Crystallographica B38 (1982) 2874-2876 |
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Neutron diffraction study of sodium sesquicarbonate dihydrate |
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Note: H3 disordered model, this is the prefered model |
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_database_code_amcsd 0009779 |
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20.36 3.48 10.29 90 106.48 90 C2/c |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Na1 0 .74786 .25 .00096 .02080 .00268 0 .00072 0 |
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Na2 .15059 .16359 .42612 .00126 .02810 .00275 -.00084 .00060 -.00142 |
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C .09303 .26524 .10317 .00057 .01770 .00118 .00029 .00024 .00032 |
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O1 .15103 .39845 .10200 .00077 .03761 .00238 -.00059 .00050 .00136 |
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O2 .05433 .12980 .98823 .00082 .03791 .00136 -.00083 .00027 -.00167 |
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O3 .07258 .25364 .20797 .00085 .02522 .00156 -.00047 .00061 -.00060 |
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O4 .21207 .66563 .35376 .00114 .03827 .00298 -.00214 .00079 -.00276 |
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H1 .19149 .59393 .25966 .00177 .0573 .00478 -.00126 .00075 -.00092 |
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H2 .25913 .73060 .36351 .00146 .0635 .00634 -.00151 .00082 -.00037 |
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H3 .0048 .0121 .0006 .5 2.04 |
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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 (permalink) |
| |
|
Trona |
|
Choi C S, Mighell A D |
|
Acta Crystallographica B38 (1982) 2874-2876 |
|
Neutron diffraction study of sodium sesquicarbonate dihydrate |
|
Note: H3 ordered model, this is least favoured |
|
_database_code_amcsd 0009780 |
|
20.36 3.48 10.29 90 106.48 90 C2/c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 0 .74786 .25 .00096 .02080 .00268 0 .00072 0 |
|
Na2 .15059 .16359 .42612 .00126 .02810 .00275 -.00084 .00060 -.00142 |
|
C .09303 .26524 .10317 .00057 .01770 .00118 .00029 .00024 .00032 |
|
O1 .15103 .39845 .10200 .00077 .03761 .00238 -.00059 .00050 .00136 |
|
O2 .05433 .12980 .98823 .00082 .03791 .00136 -.00083 .00027 -.00167 |
|
O3 .07258 .25364 .20797 .00085 .02522 .00156 -.00047 .00061 -.00060 |
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O4 .21207 .66563 .35376 .00114 .03827 .00298 -.00214 .00079 -.00276 |
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H1 .19149 .59393 .25966 .00177 .0573 .00478 -.00126 .00075 -.00092 |
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H2 .25913 .73060 .36351 .00146 .0635 .00634 -.00151 .00082 -.00037 |
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H3 0 0 0 .00185 .0518 .00419 .00104 .00075 -.00053 |
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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 (permalink) |
| |
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