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Mesolite |
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Stuckenschmidt E, Kirfel A |
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European Journal of Mineralogy 12 (2000) 571-579 |
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Zeolites of NAT topology: Structure refinement of mesolite from single crystal |
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X-ray data and comparison with the structures of natrolite and scolecite |
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_database_code_amcsd 0006834 |
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18.4049 56.655 6.5443 90 90 90 Fdd2 |
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atom x y z Uiso |
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Na .96747 .76095 .6316 .0192 |
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Ca .22803 .82739 .8815 .0116 |
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Al1 .78692 .78024 .6131 .0064 |
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Al10 .95151 .86235 .8930 .0066 |
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Al100 .03627 .80211 .8930 .0066 |
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Si1 .75 .75 0 .0070 |
|
Si10 .00431 .83181 .2775 .0068 |
|
Si2 .15500 .76431 .8722 .0062 |
|
Si20 .08791 .84687 .6522 .0066 |
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Si200 .90185 .81979 .6506 .0064 |
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O1 .02290 .80807 .1523 .0120 |
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O10 .98495 .85318 .1283 .0147 |
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O100 .76808 .77289 .8649 .0129 |
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O2 .82359 .80834 .5965 .0088 |
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O20 .16645 .85931 .6711 .0100 |
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O200 .07259 .77381 .8636 .0090 |
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O3 .09621 .82336 .7947 .0115 |
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O30 .88932 .84186 .8016 .0122 |
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O300 .84344 .75870 .5153 .0123 |
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O4 .20948 .78462 .9593 .0110 |
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O40 .02187 .86354 .7179 .0126 |
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O400 .95582 .80064 .7530 .0128 |
|
O5 .93731 .82794 .4339 .0134 |
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O50 .07621 .83890 .4132 .0120 |
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O500 .18021 .75698 .6416 .0131 |
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O6 .7815 .81608 .0760 .0354 |
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O60 .20078 .84820 .1835 .0310 |
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O600 .05341 .76845 .3771 .0211 |
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O7 .81792 .85685 .3648 .0261 |
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H61 .773 .8044 .009 .04 |
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H62 .823 .8199 .038 .18 |
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H601 .160 .8435 .234 .14 |
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H602 .217 .8568 .269 .06 |
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H6001 .046 .7821 .316 .05 |
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H6002 .095 .7697 .430 .05 |
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H71 .862 .8540 .315 .14 |
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H72 .805 .8713 .330 .16 |
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Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
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Order and anti-order in olivine I: structural response to temperature |
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Locality: Boseti volcano, Ethiopia |
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Sample: Bo-10, T = 20 C |
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_database_code_amcsd 0007168 |
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4.7942 10.3500 6.0436 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5126 .0062 .0093 .0063 .0001 -.0007 -.0015 |
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MgM1 0 0 0 .4874 .0062 .0093 .0063 .0001 -.0007 -.0015 |
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FeM2 .98707 .27884 .25 .4225 .0086 .0060 .0062 .0004 0 0 |
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MgM2 .98707 .27884 .25 .5775 .0086 .0060 .0062 .0004 0 0 |
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Si .42834 .09578 .25 .0051 .0068 .0061 .0001 0 0 |
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O1 .7659 .0922 .25 .0066 .0097 .0061 .0001 0 0 |
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O2 .2150 .4504 .25 .0077 .0069 .0080 .0000 0 0 |
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O3 .2830 .1641 .0352 .0069 .0089 .0077 .0004 .0001 .0016 |
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| |
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Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
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Order and anti-order in olivine I: structural response to temperature |
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Locality: Boseti volcano, Ethiopia |
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Sample: Bo-10, T = 104 C |
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_database_code_amcsd 0007169 |
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4.7961 10.3557 6.0479 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5129 .0073 .0111 .0074 .0001 -.0009 -.0019 |
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MgM1 0 0 0 .4871 .0073 .0111 .0074 .0001 -.0009 -.0019 |
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FeM2 .98716 .27896 .25 .4222 .0099 .0072 .0074 .0003 0 0 |
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MgM2 .98716 .27896 .25 .5778 .0099 .0072 .0074 .0003 0 0 |
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Si .42843 .09579 .25 .0057 .0075 .0073 .0002 0 0 |
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O1 .7660 .0922 .25 .0069 .0109 .0080 .0004 0 0 |
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O2 .2153 .4506 .25 .0088 .0079 .0089 -.0003 0 0 |
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O3 .2832 .1641 .0353 .0082 .0108 .0087 .0005 .0000 .0024 |
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| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
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Locality: Boseti volcano, Ethiopia |
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Sample: Bo-10, T = 202 C |
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_database_code_amcsd 0007170 |
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4.7996 10.3652 6.0543 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5131 .0087 .0135 .0089 .0001 -.0011 -.0022 |
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MgM1 0 0 0 .4869 .0087 .0135 .0089 .0001 -.0011 -.0022 |
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FeM2 .98724 .27911 .25 .4220 .0117 .0087 .0090 .0003 0 0 |
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MgM2 .98724 .27911 .25 .5780 .0117 .0087 .0090 .0003 0 0 |
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Si .42837 .09586 .25 .0067 .0087 .0083 .0003 0 0 |
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O1 .7656 .0924 .25 .0080 .0133 .0094 .0002 0 0 |
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O2 .2154 .4507 .25 .0103 .0090 .0113 .0002 0 0 |
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O3 .2836 .1640 .0356 .0093 .0131 .0100 .0007 -.0003 .0027 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
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Sample: Bo-10, T = 306 C |
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_database_code_amcsd 0007171 |
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4.8043 10.3779 6.0630 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5131 .0103 .0164 .0106 .0001 -.0013 -.0027 |
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MgM1 0 0 0 .4869 .0103 .0164 .0106 .0001 -.0013 -.0027 |
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FeM2 .98743 .27924 .25 .4220 .0137 .0103 .0109 .0003 0 0 |
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MgM2 .98743 .27924 .25 .5780 .0137 .0103 .0109 .0003 0 0 |
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Si .42844 .09583 .25 .0073 .0099 .0097 .0003 0 0 |
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O1 .7652 .0924 .25 .0082 .0151 .0113 .0000 0 0 |
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O2 .2153 .4508 .25 .0117 .0099 .0132 -.0002 0 0 |
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O3 .2837 .1641 .0357 .0111 .0152 .0117 .0006 -.0002 .0037 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
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Sample: Bo-10, T = 601 C |
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_database_code_amcsd 0007172 |
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4.8181 10.4158 6.0884 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5134 .0157 .0261 .0167 -.0001 -.0020 -.0039 |
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MgM1 0 0 0 .4866 .0157 .0261 .0167 -.0001 -.0020 -.0039 |
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FeM2 .98816 .27963 .25 .4217 .0205 .0155 .0176 .0004 0 0 |
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MgM2 .98816 .27963 .25 .5783 .0205 .0155 .0176 .0004 0 0 |
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Si .42844 .09585 .25 .0105 .0146 .0139 .0002 0 0 |
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O1 .7643 .0925 .25 .0122 .0226 .0177 .0002 0 0 |
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O2 .2152 .4515 .25 .0171 .0151 .0197 .0005 0 0 |
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O3 .2844 .1638 .0364 .0169 .0221 .0178 .0009 -.0008 .0056 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
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Sample: Bo-10, T = 656 C |
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_database_code_amcsd 0007173 |
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4.8209 10.4230 6.0927 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5145 .0168 .0282 .0180 -.0002 -.0021 -.0041 |
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MgM1 0 0 0 .4855 .0168 .0282 .0180 -.0002 -.0021 -.0041 |
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FeM2 .98824 .27974 .25 .4206 .0220 .0166 .0190 .0005 0 0 |
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MgM2 .98824 .27974 .25 .5794 .0220 .0166 .0190 .0005 0 0 |
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Si .42838 .09584 .25 .0111 .0155 .0148 .0005 0 0 |
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O1 .7637 .0927 .25 .0122 .0241 .0190 .0004 0 0 |
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O2 .2152 .4513 .25 .0182 .0153 .0216 -.0002 0 0 |
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O3 .2847 .1638 .0367 .0178 .0246 .0190 .0012 -.0006 .0062 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
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Sample: Bo-10, T = 701 C |
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_database_code_amcsd 0007174 |
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4.8231 10.4296 6.0963 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5153 .0177 .0299 .0191 -.0002 -.0023 -.0043 |
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MgM1 0 0 0 .4847 .0177 .0299 .0191 -.0002 -.0023 -.0043 |
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FeM2 .98837 .27985 .25 .4198 .0232 .0175 .0203 .0005 0 0 |
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MgM2 .98837 .27985 .25 .5802 .0232 .0175 .0203 .0005 0 0 |
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Si .42842 .09588 .25 .0116 .0166 .0159 .0005 0 0 |
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O1 .7638 .0926 .25 .0122 .0267 .0205 .0007 0 0 |
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O2 .2152 .4515 .25 .0189 .0162 .0227 .0000 0 0 |
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O3 .2849 .1638 .0370 .0188 .0257 .0200 .0012 -.0007 .0061 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
|
Sample: Bo-10, T = 753 C |
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_database_code_amcsd 0007175 |
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4.8270 10.4381 6.1023 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5159 .0189 .0321 .0205 -.0003 -.0024 -.0046 |
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MgM1 0 0 0 .4841 .0189 .0321 .0205 -.0003 -.0024 -.0046 |
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FeM2 .98847 .27998 .25 .4192 .0247 .0185 .0218 .0005 0 0 |
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MgM2 .98847 .27998 .25 .5808 .0247 .0185 .0218 .0005 0 0 |
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Si .42861 .09586 .25 .0123 .0174 .0168 .0005 0 0 |
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O1 .7637 .0928 .25 .0128 .0281 .0216 .0004 0 0 |
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O2 .2152 .4517 .25 .0199 .0167 .0235 .0002 0 0 |
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O3 .2852 .1637 .0372 .0204 .0265 .0204 .0015 -.0007 .0069 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
|
Sample: Bo-2, T = 748 C |
|
_database_code_amcsd 0007176 |
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4.8257 10.4373 6.1009 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5167 .0188 .0319 .0203 -.0003 -.0024 -.0045 |
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MgM1 0 0 0 .4833 .0188 .0319 .0203 -.0003 -.0024 -.0045 |
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FeM2 .98853 .27992 .25 .4184 .0246 .0184 .0216 .0005 0 0 |
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MgM2 .98853 .27992 .25 .5816 .0246 .0184 .0216 .0005 0 0 |
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Si .42858 .09594 .25 .0120 .0165 .0170 .0003 0 0 |
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O1 .7640 .0928 .25 .0133 .0269 .0220 .0006 0 0 |
|
O2 .2150 .4517 .25 .0202 .0163 .0230 .0001 0 0 |
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O3 .2853 .1638 .0369 .0203 .0261 .0212 .0010 -.0007 .0066 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
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Sample: Bo-2, T = 804 C |
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_database_code_amcsd 0007177 |
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4.8291 10.4433 6.1058 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5175 .0200 .0342 .0218 -.0003 -.0025 -.0048 |
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MgM1 0 0 0 .4825 .0200 .0342 .0218 -.0003 -.0025 -.0048 |
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FeM2 .98871 .28002 .25 .4176 .0262 .0196 .0233 .0006 0 0 |
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MgM2 .98871 .28002 .25 .5824 .0262 .0196 .0233 .0006 0 0 |
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Si .42858 .09596 .25 .0127 .0175 .0182 .0005 0 0 |
|
O1 .7637 .0928 .25 .0141 .0286 .0234 .0005 0 0 |
|
O2 .2149 .4518 .25 .0216 .0169 .0249 .0002 0 0 |
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O3 .2856 .1638 .0371 .0215 .0280 .0224 .0015 -.0005 .0069 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
|
Sample: Bo-2, T = 852 C |
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_database_code_amcsd 0007178 |
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4.8325 10.4552 6.1128 90 90 90 Pbnm |
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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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FeM1 0 0 0 .5176 .0212 .0364 .0232 -.0004 -.0026 -.0050 |
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MgM1 0 0 0 .4824 .0212 .0364 .0232 -.0004 -.0026 -.0050 |
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FeM2 .98886 .28014 .25 .4175 .0277 .0206 .0248 .0006 0 0 |
|
MgM2 .98886 .28014 .25 .5825 .0277 .0206 .0248 .0006 0 0 |
|
Si .42863 .09596 .25 .0128 .0183 .0190 .0004 0 0 |
|
O1 .7634 .0928 .25 .0140 .0301 .0248 .0005 0 0 |
|
O2 .2151 .4520 .25 .0227 .0173 .0266 -.0002 0 0 |
|
O3 .2859 .1637 .0374 .0230 .0296 .0235 .0014 -.0006 .0077 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 18 (2006) 673-689 |
|
Order and anti-order in olivine I: structural response to temperature |
|
Locality: Boseti volcano, Ethiopia |
|
Sample: Bo-2, T = 907 C |
|
_database_code_amcsd 0007179 |
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4.8358 10.4636 6.1176 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeM1 0 0 0 .5182 .0225 .0388 .0248 -.0004 -.0028 -.0053 |
|
MgM1 0 0 0 .4818 .0225 .0388 .0248 -.0004 -.0028 -.0053 |
|
FeM2 .98907 .28025 .25 .4169 .0294 .0218 .0266 .0006 0 0 |
|
MgM2 .98907 .28025 .25 .5831 .0294 .0218 .0266 .0006 0 0 |
|
Si .42865 .09598 .25 .0138 .0194 .0200 .0005 0 0 |
|
O1 .7632 .0928 .25 .0160 .0320 .0259 .0003 0 0 |
|
O2 .2151 .4522 .25 .0238 .0184 .0286 .0004 0 0 |
|
O3 .2861 .1638 .0374 .0245 .0312 .0248 .0016 -.0009 .0078 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 19 (2007) 15-27 |
|
Order and anti-order in olivine III: variation of the cation distribution |
|
in the Fe,Mg olivine solid solution series with temperature and composition |
|
Locality: Saar-Nahe basin, Germany |
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Sample: CSR-2, T = 20 C |
|
_database_code_amcsd 0007189 |
|
4.7733 10.2676 6.0112 90 90 90 Pbnm |
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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) |
|
Si .42722 .09491 .25 .0046 .0068 .0055 .0001 0 0 |
|
MgM1 0 0 0 .76 .0057 .0097 .0054 .0001 -.0006 -.0013 |
|
FeM1 0 0 0 .24 .0057 .0097 .0054 .0001 -.0006 -.0013 |
|
MgM2 .98864 .27808 .25 .79 .0077 .0066 .0060 .0001 0 0 |
|
FeM2 .98864 .27808 .25 .21 .0077 .0066 .0060 .0001 0 0 |
|
O1 .76600 .09183 .25 .0050 .0094 .0051 .0002 0 0 |
|
O2 .21854 .44857 .25 .0068 .0065 .0064 -.0002 0 0 |
|
O3 .27999 .16359 .03428 .0055 .0092 .0073 .0000 -.0003 .0014 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 19 (2007) 15-27 |
|
Order and anti-order in olivine III: variation of the cation distribution, |
|
in the Fe,Mg olivine solid solution series with temperature and composition |
|
Locality: Saar-Nahe basin, Germany |
|
Sample: CSR-2, T = 450 C |
|
_database_code_amcsd 0007190 |
|
4.7908 10.3232 6.0434 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si .42728 .09495 .25 .0080 .0122 .0106 .0002 0 0 |
|
MgM1 0 0 0 .76 .0119 .0207 .0118 -.0002 -.0017 -.0035 |
|
FeM1 0 0 0 .24 .0119 .0207 .0118 -.0002 -.0017 -.0035 |
|
MgM2 .98937 .27877 .25 .79 .0156 .0129 .0136 .0004 0 0 |
|
FeM2 .98937 .27877 .25 .21 .0156 .0129 .0136 .0004 0 0 |
|
O1 .76479 .09203 .25 .0087 .0184 .0120 .0000 0 0 |
|
O2 .21830 .44934 .25 .0129 .0117 .0140 -.0005 0 0 |
|
O3 .28146 .16339 .03537 .0120 .0176 .0140 .0003 -.0007 .0035 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 19 (2007) 15-27 |
|
Order and anti-order in olivine III: variation of the cation distribution, |
|
in the Fe,Mg olivine solid solution series with temperature and composition |
|
Locality: Saar-Nahe basin, Germany |
|
Sample: CSR-2, T = 600 C |
|
_database_code_amcsd 0007191 |
|
4.7967 10.3412 6.0543 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si .42731 .09497 .25 .0096 .0143 .0128 .0002 0 0 |
|
MgM1 0 0 0 .76 .0146 .0253 .0145 -.0004 -.0022 -.0043 |
|
FeM1 0 0 0 .24 .0146 .0253 .0145 -.0004 -.0022 -.0043 |
|
MgM2 .98987 .27906 .25 .80 .0190 .0157 .0170 .0005 0 0 |
|
FeM2 .98987 .27906 .25 .20 .0190 .0157 .0170 .0005 0 0 |
|
O1 .76432 .09212 .25 .0108 .0219 .0146 .0001 0 0 |
|
O2 .21869 .44963 .25 .0155 .0142 .0166 -.0004 0 0 |
|
O3 .28200 .16333 .03556 .0147 .0210 .0164 .0006 -.0008 .0049 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 19 (2007) 15-27 |
|
Order and anti-order in olivine III: variation of the cation distribution, |
|
in the Fe,Mg olivine solid solution series with temperature and composition |
|
Locality: Saar-Nahe basin, Germany |
|
Sample: CSR-2, T = 677 C |
|
_database_code_amcsd 0007192 |
|
4.8010 10.3537 6.0613 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si .42740 .09498 .25 .0104 .0156 .0139 .0003 0 0 |
|
MgM1 0 0 0 .76 .0162 .0278 .0160 -.0004 -.0026 -.0048 |
|
FeM1 0 0 0 .24 .0162 .0278 .0160 -.0004 -.0026 -.0048 |
|
MgM2 .98997 .27916 .25 .80 .0209 .0172 .0188 .0006 0 0 |
|
FeM2 .98997 .27916 .25 .20 .0209 .0172 .0188 .0006 0 0 |
|
O1 .76414 .09209 .25 .0117 .0241 .0165 -.0002 0 0 |
|
O2 .21821 .44983 .25 .0171 .0151 .0189 -.0002 0 0 |
|
O3 .28231 .16336 .03580 .0162 .0230 .0180 .0005 -.0008 .0055 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 19 (2007) 15-27 |
|
Order and anti-order in olivine III: variation of the cation distribution, |
|
in the Fe,Mg olivine solid solution series with temperature and composition |
|
Locality: Saar-Nahe basin, Germany |
|
Sample: CSR-2, T = 725 C |
|
_database_code_amcsd 0007193 |
|
4.8046 10.3634 6.0668 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si .42745 .09496 .25 .0110 .0163 .0148 .0004 0 0 |
|
MgM1 0 0 0 .76 .0171 .0295 .0170 -.0005 -.0028 -.0051 |
|
FeM1 0 0 0 .24 .0171 .0295 .0170 -.0005 -.0028 -.0051 |
|
MgM2 .99009 .27928 .25 .80 .0221 .0182 .0200 .0006 0 0 |
|
FeM2 .99009 .27928 .25 .20 .0221 .0182 .0200 .0006 0 0 |
|
O1 .76399 .09213 .25 .0128 .0253 .0173 .0000 0 0 |
|
O2 .21813 .44995 .25 .0178 .0155 .0204 -.0003 0 0 |
|
O3 .28263 .16341 .03599 .0172 .0243 .0192 .0008 -.0011 .0058 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Heinemann R, Kroll H, Kirfel A, Barbier B |
| |
European Journal of Mineralogy 19 (2007) 15-27 |
|
Order and anti-order in olivine III: variation of the cation distribution, |
|
in the Fe,Mg olivine solid solution series with temperature and composition |
|
Locality: Saar-Nahe basin, Germany |
|
Sample: CSR-2, T = 800 C |
|
_database_code_amcsd 0007194 |
|
4.8081 10.3727 6.0722 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si .42740 .09503 .25 .0117 .0175 .0160 .0004 0 0 |
|
MgM1 0 0 0 .76 .0187 .0321 .0186 -.0006 -.0031 -.0056 |
|
FeM1 0 0 0 .24 .0187 .0321 .0186 -.0006 -.0031 -.0056 |
|
MgM2 .99027 .27942 .25 .80 .0241 .0198 .0219 .0007 0 0 |
|
FeM2 .99027 .27942 .25 .20 .0241 .0198 .0219 .0007 0 0 |
|
O1 .76384 .09216 .25 .0136 .0274 .0194 -.0001 0 0 |
|
O2 .21813 .45016 .25 .0196 .0170 .0220 .0000 0 0 |
|
O3 .28300 .16338 .03619 .0188 .0265 .0207 .0008 -.0008 .0064 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M00 |
|
_database_code_amcsd 0007972 |
|
4.7825 10.3040 6.0041 90 90 90 Pbnm |
|
atom x y z Biso |
|
CoM1 0 0 0 .52 |
|
CoM2 .9919 .2771 .25 .41 |
|
Si .4279 .0964 .25 .34 |
|
O1 .7578 .0919 .25 .47 |
|
O2 .2137 .4516 .25 .47 |
|
O3 .2879 .1627 .0332 .51 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M13 |
|
_database_code_amcsd 0007973 |
|
4.7814 10.2924 6.0007 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .934 .52 |
|
MgM1 0 0 0 .066 .52 |
|
CoM2 .9891 .2767 .25 .816 .41 |
|
MgM2 .9891 .2767 .25 .184 .41 |
|
Si .4318 .0949 .25 .34 |
|
O1 .7534 .0873 .25 .47 |
|
O2 .2223 .4500 .25 .47 |
|
O3 .2929 .1641 .0384 .51 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M251 |
|
_database_code_amcsd 0007974 |
|
4.7773 10.2800 5.9971 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .888 .52 |
|
MgM1 0 0 0 .112 .52 |
|
CoM2 .9908 .2770 .25 .612 .41 |
|
MgM2 .9908 .2770 .25 .388 .41 |
|
Si .4279 .0945 .25 .34 |
|
O1 .7603 .0929 .25 .47 |
|
O2 .2124 .4506 .25 .47 |
|
O3 .2834 .1635 .0377 .51 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M38 |
|
_database_code_amcsd 0007975 |
|
4.7754 10.2672 5.9942 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .782 .52 |
|
MgM1 0 0 0 .217 .52 |
|
CoM2 .9905 .2773 .25 .467 .41 |
|
MgM2 .9905 .2773 .25 .532 .41 |
|
Si .4259 .0956 .25 .34 |
|
O1 .7567 .0897 .25 .47 |
|
O2 .2161 .4531 .25 .47 |
|
O3 .2795 .1625 .0374 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M502 |
|
_database_code_amcsd 0007976 |
|
4.7713 10.2533 5.9911 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .666 .52 |
|
MgM1 0 0 0 .334 .52 |
|
CoM2 .9908 .2777 .25 .334 .41 |
|
MgM2 .9908 .2777 .25 .666 .41 |
|
Si .4284 .0950 .25 .34 |
|
O1 .7595 .0922 .25 .47 |
|
O2 .2126 .4521 .25 .47 |
|
O3 .2825 .1630 .0363 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M62 |
|
_database_code_amcsd 0007977 |
|
4.7679 10.2400 5.9884 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .54 .52 |
|
MgM1 0 0 0 .46 .52 |
|
CoM2 .9903 .2770 .25 .21 .41 |
|
MgM2 .9903 .2770 .25 .79 .41 |
|
Si .4298 .0949 .25 .34 |
|
O1 .7617 .0914 .25 .47 |
|
O2 .2162 .4512 .25 .47 |
|
O3 .2833 .1620 .0389 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M75 |
|
_database_code_amcsd 0007978 |
|
4.7633 10.2290 5.9874 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .372 .52 |
|
MgM1 0 0 0 .627 .52 |
|
CoM2 .9915 .2773 .25 .127 .41 |
|
MgM2 .9915 .2773 .25 .872 .41 |
|
Si .4274 .0943 .25 .34 |
|
O1 .7635 .0924 .25 .47 |
|
O2 .2170 .4507 .25 .47 |
|
O3 .2816 .1629 .0369 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M87 |
|
_database_code_amcsd 0007979 |
|
4.7585 10.2148 5.9846 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .193 .52 |
|
MgM1 0 0 0 .806 .52 |
|
CoM2 .9916 .2771 .25 .056 .41 |
|
MgM2 .9916 .2771 .25 .943 .41 |
|
Si .4276 .0933 .25 .34 |
|
O1 .7624 .0939 .25 .47 |
|
O2 .2187 .4515 .25 .47 |
|
O3 .2804 .1634 .0376 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: MR100 |
|
_database_code_amcsd 0007980 |
|
4.7536 10.2066 5.9845 90 90 90 Pbnm |
|
atom x y z Biso |
|
MgM1 0 0 0 .52 |
|
MgM2 .9921 .2776 .25 .41 |
|
Si .4266 .0934 .25 .34 |
|
O1 .7612 .0932 .25 .47 |
|
O2 .2177 .4509 .25 .47 |
|
O3 .2800 .1627 .0376 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M501 |
|
_database_code_amcsd 0007981 |
|
4.7717 10.2542 5.9914 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .667 .52 |
|
MgM1 0 0 0 .333 .52 |
|
CoM2 .9909 .2775 .25 .333 .41 |
|
MgM2 .9909 .2775 .25 .667 .41 |
|
Si .4284 .0943 .25 .34 |
|
O1 .7599 .0924 .25 .47 |
|
O2 .2151 .4513 .25 .47 |
|
O3 .2843 .1624 .0379 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M502 |
|
_database_code_amcsd 0007982 |
|
4.7713 10.2533 5.9911 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .666 .52 |
|
MgM1 0 0 0 .334 .52 |
|
CoM2 .9908 .2777 .25 .334 .41 |
|
MgM2 .9908 .2777 .25 .666 .41 |
|
Si .4284 .0950 .25 .34 |
|
O1 .7595 .0922 .25 .47 |
|
O2 .2126 .4521 .25 .47 |
|
O3 .2825 .1630 .0363 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M503 |
|
_database_code_amcsd 0007983 |
|
4.7715 10.2535 5.9912 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .670 .52 |
|
MgM1 0 0 0 .330 .52 |
|
CoM2 .9916 .2771 .25 .330 .41 |
|
MgM2 .9916 .2771 .25 .670 .41 |
|
Si .4281 .0946 .25 .34 |
|
O1 .7581 .0919 .25 .47 |
|
O2 .2135 .4502 .25 .47 |
|
O3 .2842 .1621 .0356 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: M504 |
|
_database_code_amcsd 0007984 |
|
4.7713 10.2536 5.9915 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .668 .52 |
|
MgM1 0 0 0 .332 .52 |
|
CoM2 .9927 .2770 .25 .332 .41 |
|
MgM2 .9927 .2770 .25 .668 .41 |
|
Si .4290 .0917 .25 .34 |
|
O1 .7647 .0924 .25 .47 |
|
O2 .2196 .4513 .25 .47 |
|
O3 .2862 .1629 .0364 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Muller-Sommer M, Hock R, Kirfel A |
| |
Physics and Chemistry of Minerals 24 (1997) 17-23 |
|
Rietveld refinement study of the cation distribution in (Co, Mg)-olivine |
|
solid solution |
|
Sample: average |
|
_database_code_amcsd 0007985 |
|
4.7715 10.2537 5.9912 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
CoM1 0 0 0 .668 .52 |
|
MgM1 0 0 0 .332 .52 |
|
CoM2 .9915 .2773 .25 .332 .41 |
|
MgM2 .9915 .2773 .25 .668 .41 |
|
Si .4284 .0947 .25 .34 |
|
O1 .7605 .0920 .25 .47 |
|
O2 .2152 .4512 .25 .47 |
|
O3 .2843 .1626 .0366 .51 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Kirfel A, Lippmann T, Blaha P, Schwarz K, Cox D F, Rosso K M, Gibbs G V |
| |
Physics and Chemistry of Minerals 32 (2005) 301-313 |
|
Electron density distribution and bond critical point properties |
|
for forsterite, Mg2 SiO4, determined with synchrotron single |
|
crystal X-ray diffraction data |
|
Note: Olivine |
|
Sample: (HO;0.7) refinement |
|
_database_code_amcsd 0008970 |
|
4.752 10.192 5.978 90 90 90 Pbnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .00408 .00643 .00426 .00018 -.00058 .00107 |
|
Mg2 .50846 .77742 .25 .00507 .00425 .00526 -.00016 0 0 |
|
Si .07353 .59403 .25 .00247 .00369 .00360 -.00016 0 0 |
|
O1 .73408 .59155 .25 .00278 .00622 .00530 -.00008 0 0 |
|
O2 .22160 .44704 .25 .00458 .00369 .00568 -.00004 0 0 |
|
O3 .22253 .66316 .46697 .00475 .00599 .00468 -.00017 -.00027 -.01044 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cuprite |
|
Kirfel A, Eichhorn K |
 |
Acta Crystallographica A46 (1990) 271-284 |
|
Accurate structure analysis with synchrotron radiation. |
|
The electron density in Al2O3 and Cu2O |
|
Locality: synthetic |
|
Note: Atomic parameters were mislabeled in the publication. |
|
They have been fixed in this dataset. |
|
_database_code_amcsd 0009326 |
|
4.2685 4.2685 4.2685 90 90 90 Pn3m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu .25 .25 .25 .01900 .01900 .01900 -.00084 -.00084 -.00084 |
|
O 0 0 0 .01880 .01880 .01880 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Corundum |
|
Kirfel A, Eichhorn K |
|
Acta Crystallographica A46 (1990) 271-284 |
|
Accurate structure analysis with synchrotron radiation. |
|
The electron density in Al2O3 and Cu2O |
|
Locality: synthetic |
|
_database_code_amcsd 0009327 |
|
4.7570 4.7570 12.9877 90 90 120 R-3c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al 0 0 .35218 .00259 .00259 .00276 .001295 0 0 |
|
O .30625 0 .25 .00292 .00325 .00334 .00146 .000395 .00079 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
(NH3CH3)Al(SO4)2*12H2O |
| |
Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
 |
Zeitschrift fur Kristallographie 157 (1981) 147-166 |
|
X-ray and neutron diffraction study of alums |
|
II. The crystal structure of methylammonium aluminium alum |
|
III. The crystal structure of ammonium aluminium alum |
|
Sample: neutron data |
|
_database_code_amcsd 0010841 |
|
12.314 12.314 12.314 90 90 90 Pa3 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
N .5156 .5156 .5156 .5 2.7 .0044 .0044 .0044 .0009 .0009 .0009 |
|
Hn .0837 .5363 .0275 .5 6.2 .0012 .0120 .0175 .0010 .0016 .0017 |
|
C .4501 .4501 .4501 .5 9.8 .0162 .0162 .0162 -.0015 -.0015 -.0015 |
|
Hc .3851 .5072 .4134 .5 13.2 |
|
Al 0 0 0 1.8 .0030 .0030 .0030 0 0 0 |
|
S .3022 .3022 .3022 1.9 .0031 .0031 .0031 -.0015 -.0015 -.0015 |
|
Os1 .2341 .2341 .2341 4.9 .0080 .0080 .0080 .0006 .0006 .0006 |
|
Os2 .6911 .7530 .0914 4.5 .0057 .0118 .0048 -.0014 .0017 -.0051 |
|
Ow1 .8521 .9810 .0185 2.2 .0022 .0044 .0042 -.0003 .0011 .0002 |
|
Ow2 .0419 .1373 .2975 2.9 .0053 .0056 .0035 -.0002 -.0019 -.0017 |
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H1 .5423 .2018 .4728 2.5 .0014 .0044 .0063 -.0018 -.0009 -.0001 |
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H2 .4132 .1846 .4502 3.1 .0052 .0041 .0059 .0021 -.0019 -.0005 |
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H3 .2143 .4941 .1944 4.1 .0066 .0074 .0063 -.0008 .0029 .0023 |
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H4 .2148 .6103 .1697 4.0 .0090 .0045 .0063 -.0005 .0013 .0001 |
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(NH3CH3)Al(SO4)2*12H2O |
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Abdeen A M, Will G, Schaefer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Sample: X-ray data |
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_database_code_amcsd 0010842 |
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12.322 12.322 12.322 90 90 90 Pa3 |
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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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N .5137 .5137 .5137 .5 3.4 .0056 .0056 .0056 .0004 -.0004 -.0004 |
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C .4504 .4504 .4504 .5 6.6 .0109 .0109 .0109 -.0040 -.0040 -.0040 |
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Al 0 0 0 2.3 .0037 .0037 .0037 0 0 0 |
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S .3020 .302 .302 2.8 .0046 .0046 .0046 .0012 .0012 .0012 |
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Os1 .2324 .2324 .2324 6.6 .0108 .0108 .0108 -.0008 -.0008 -.0008 |
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Os2 .6932 .7523 .0917 5.5 .0065 .0132 .0075 -.0042 .0018 -.0065 |
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Wat1 .8497 .9803 .0197 2.6 .0036 .0051 .0043 -.0002 .0004 .0007 |
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Wat2 .0420 .1351 .2965 3.6 .0064 .0057 .0057 -.0001 -.0007 -.0004 |
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Tschermigite |
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Abdeen A M, Will G, Schaefer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Locality: synthetic |
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Sample: X-ray data |
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_database_code_amcsd 0010843 |
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12.242 12.242 12.242 90 90 90 Pa3 |
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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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N .5082 .5082 .5082 .5 2.88 .0048 .0048 .0048 .0003 .0003 .0003 |
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Al 0 0 0 1.68 .0027 .0027 .0027 0 0 0 |
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S .3083 .3083 .3083 2.04 .0034 .0034 .0034 .0006 .0006 .0006 |
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Os1 .2401 .2401 .2401 .831 4.68 .0078 .0078 .0078 -.0021 -.0021 -.0021 |
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Os2 .3130 .2652 .4199 .831 3.68 .0055 .0084 .0045 .0030 .0012 .0033 |
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Os1' .3709 .3709 .3709 .169 8.93 .0149 .0149 .0149 -.0062 -.0062 -.0062 |
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Os2' .2098 .3701 .2889 .169 8.41 .0100 .0218 .0103 .0142 .0053 .0134 |
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Wat1 .0171 -.0162 .1520 2.24 .0047 .0038 .0027 .0001 -.0003 .0001 |
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Wat2 .0454 .1377 .2979 3.22 .0059 .0047 .0055 .0005 -.0011 -.0009 |
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Tschermigite |
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Abdeen A M, Will G, Schafer W, Kirfel A, Bargouth M O, Recker K, Weiss A |
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Zeitschrift fur Kristallographie 157 (1981) 147-166 |
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X-ray and neutron diffraction study of alums: |
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II. The crystal structure of methylammonium aluminium alum |
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III. The crystal structure of ammonium aluminium alum |
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Note: Neutron data |
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_database_code_amcsd 0010844 |
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12.248 12.248 12.248 90 90 90 Pa3 |
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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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N .5070 .5070 .5070 .5 1.62 .0027 .0027 .0027 -.0013 -.0013 -.0013 |
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Hn1 .4389 .4389 .4389 .5 10.73 .0179 .0179 .0179 .0095 .0095 .0095 |
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Hn2 .4375 .4969 .5314 .5 8.07 .0116 .0251 .0037 -.0010 .0028 -.0054 |
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Al 0 0 0 1.92 .0032 .0032 .0032 0 0 0 |
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S .3111 .3111 .3111 4.02 .0067 .0067 .0067 .0012 .0012 .0012 |
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O1A .2385 .2385 .2385 .831 5.69 .0095 .0095 .0095 .0001 .0001 .0001 |
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O1B .3831 .3831 .3831 .169 9.65 .0161 .0161 .0161 -.0077 -.0077 -.0077 |
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O2A .3137 .2640 .4199 .831 3.59 .0045 .0083 .0052 .0029 .0020 .0036 |
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O2B .2105 .3556 .2823 .169 11.33 .0058 .0367 .0142 .0072 -.0021 .0090 |
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Ow1 .0177 .9829 .1530 2.38 .0057 .0022 .0040 -.0010 .0005 -.0011 |
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Ow2 .0442 .1367 .2990 3.18 .0063 .0034 .0062 -.0005 .0019 -.0007 |
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H1 .0275 .0432 .2059 3.70 .0056 .0087 .0042 -.0001 -.0001 .0006 |
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H2 .0429 .9171 .1874 3.28 .0085 .0042 .0037 .0007 -.0035 .0006 |
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H3 .9958 .1965 .2834 4.86 .0090 .0089 .0064 .0012 -.0021 -.0005 |
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H4 .1182 .1676 .2937 6.19 .0092 .0085 .0132 .0004 -.0059 -.0040 |
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Reinhardbraunsite |
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Kirfel A, Hamm H M, Will G |
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Tschermaks Mineralogische und Petrographische Mitteilungen 31 (1983) 137-150 |
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The crystal structure of reinhardbraunsite, Ca5(SiO4)2(OH,F)2, a new mineral |
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of the calcio-chondrodite type |
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Locality: synthetic |
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_database_code_amcsd 0015696 |
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11.458 5.052 8.840 90 108.91 90 P2_1/a |
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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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Cal .5 0 .5 .59 .00131 .00515 .00190 0 .00014 0 |
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Ca2 .16945 .00424 .30907 .53 .00108 .00569 .00194 .00040 .00055 .00026 |
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Ca3 .38147 .00820 .07791 .57 .00138 .00595 .00165 -.00007 .00052 .00023 |
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Si .35374 .57477 .29738 .98 .42 .00102 .00350 .00147 -.00008 .00036 -.00015 |
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P .35374 .57477 .29738 .02 .42 .00102 .00350 .00147 -.00008 .00036 -.00015 |
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O1 .48484 .70353 .29287 .41 .00114 .00712 .00276 -.00031 .00075 -.00046 |
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O2 .24725 .70627 .14380 .43 .00135 .00734 .00209 .00040 .00031 .00073 |
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O3 .33012 .70479 .45571 .64 .00164 .00596 .00217 .00004 .00077 .00024 |
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O4 .35234 .25310 .29631 .44 .00166 .00552 .00286 .00092 .00074 .00048 |
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F .05421 .25319 .09575 .485 .35 .00263 .01811 .00548 .00238 .00149 .00591 |
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O5 .05421 .25319 .09575 .63 .43 .00171 .01503 .00490 .00142 .00151 .00532 |
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H .021 .169 .042 .63 .43 .00171 .01503 .00490 .00142 .00151 .00532 |
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