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Serandite |
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Jacobsen S D, Smyth J R, Swope R J, Sheldon R I |
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American Mineralogist 85 (2000) 745-752 |
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Two proton positions in the very strong hydrogen bond of serandite, |
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NaMn2[Si3O8(OH)] |
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Sample: X-ray |
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_database_code_amcsd 0002430 |
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7.7185 6.9064 6.7624 90.492 94.085 102.775 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .55614 .25385 .35237 .0087 .0178 .0167 .0013 .0024 .0001 |
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Mn1 .85219 .59405 .13637 .944 .00817 .00719 .00775 .00144 .00110 .00019 |
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Mn2 .84956 .08396 .13308 .989 .00780 .00814 .00777 .00251 .00076 -.00010 |
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Si1 .21589 .40239 .34113 .00604 .00492 .00677 .00151 -.00037 .00005 |
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Si2 .20581 .95249 .35090 .00621 .00479 .00601 .00157 -.00006 -.00021 |
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Si3 .45398 .73904 .14312 .00481 .00619 .00611 .00109 .00053 -.00003 |
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H .179 .621 .533 .064 |
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O1 .66327 .79612 .11507 .0054 .0112 .0123 .0005 .0022 .0000 |
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O2 .32289 .70965 .94371 .0091 .0124 .0075 .0029 -.0015 -.0006 |
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O3 .18070 .49542 .55276 .0127 .0099 .0086 .0053 .0002 -.0023 |
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O4 .15867 .84596 .55620 .0147 .0074 .0073 .0022 .0021 .0013 |
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O5 .06121 .39059 .16778 .0074 .0117 .0076 .0018 -.0012 .0008 |
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O6 .05273 .89324 .17232 .0074 .0103 .0076 .0019 -.0012 -.0012 |
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O7 .40696 .53359 .27366 .0075 .0085 .0147 .0006 .0012 .0042 |
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O8 .39617 .90570 .28860 .0079 .0101 .0117 .0039 .0004 -.0037 |
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O9 .26035 .19025 .39346 .0102 .0048 .0121 .0023 .0000 .0003 |
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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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| |
|
Serandite |
|
Jacobsen S D, Smyth J R, Swope R J, Sheldon R I |
|
American Mineralogist 85 (2000) 745-752 |
|
Two proton positions in the very strong hydrogen bond of serandite, |
|
NaMn2[Si3O8(OH)] |
|
Sample: neutron |
|
_database_code_amcsd 0002431 |
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7.7163 6.9116 6.7368 90.465 94.037 102.844 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .5557 .2553 .3529 .0080 .0149 .0195 .0000 .0028 .0005 |
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Mn1 .8531 .5945 .1349 .941 .0076 .0070 .0091 .0003 .0007 .0002 |
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Mn2 .8491 .0840 .1329 .983 .0070 .0069 .0087 .0021 .0011 -.0002 |
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Si1 .2151 .4017 .3424 .0046 .0042 .0073 .0012 .0007 -.0001 |
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Si2 .2059 .9511 .3512 .0054 .0042 .0053 .0012 .0004 .0005 |
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Si3 .4543 .7370 .1428 .0040 .0041 .0069 .0010 .0002 -.0005 |
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H1 .1482 .6374 .5498 .842 .0204 .0217 .0211 .0070 .0037 .0009 |
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H2 .1518 .6872 .5483 .158 .015 |
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O1 .6643 .7943 .1138 .0049 .0075 .0136 .0008 .0030 .00008 |
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O2 .3226 .7065 .9435 .0075 .0087 .0092 .0016 -.0015 -.0007 |
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O3 .1788 .4926 .5554 .0105 .0072 .0084 .0035 .0010 -.0014 |
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O4 .1598 .8443 .5572 .0132 .0056 .0075 .0014 .0024 .0015 |
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O5 .0614 .3912 .1671 .0063 .0099 .0071 .0013 -.0001 .0010 |
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O6 .0519 .8912 .1724 .0065 .0077 .0089 .0012 -.0011 -.0007 |
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O7 .4071 .5335 .2772 .0056 .0072 .0145 .0001 .0005 .0042 |
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O8 .3972 .9067 .2866 .0064 .0083 .0133 .0030 .0005 -.0041 |
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O9 .2593 .1888 .3931 .0092 .0032 .0138 .0018 .0005 -.0001 |
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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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