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Sitinakite |
 |
Thorogood G J, Kennedy B J, Griffith C S, Elcombe M E, Avdeev M, |
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Hanna J V, Thorogood S K, Luca V |
| |
Chemistry of Materials 22 (2010) 4222-4231 |
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Structure and phase transformations in the titanosilicate, sitinakite. |
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The importance of water |
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Locality: synthetic |
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Note: T = 20 K with neutron |
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_database_code_amcsd 0012222 |
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7.880 7.880 11.953 90 90 90 P4_2/mcm |
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atom x y z Biso |
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Na 0 .5 .5 1.1 |
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Ti .156 .156 .153 .3 |
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Si 0 .5 .25 1.4 |
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O1 .121 .379 .1686 1.01 |
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O2 .116 .116 .327 .4 |
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O4 .151 .151 0 2.3 |
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O(W1) .283 .283 .5 2.4 |
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O(W2) .5 .5 .192 12.1 |
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D(W1) .211 .211 .434 6.2 |
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D(W2) .548 .548 .950 2.8 |
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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
|
| |
|
Sitinakite |
|
Thorogood G J, Kennedy B J, Griffith C S, Elcombe M E, Avdeev M, |
|
Hanna J V, Thorogood S K, Luca V |
| |
Chemistry of Materials 22 (2010) 4222-4231 |
|
Structure and phase transformations in the titanosilicate, sitinakite. |
|
The importance of water |
|
Locality: synthetic |
|
Note: T = 298 K with neutron |
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_database_code_amcsd 0012223 |
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7.8099 7.8099 11.956 90 90 90 P4_2/mcm |
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atom x y z Biso |
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Na1 0 .5 .5 7 |
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Na2 .27 .27 0 3 |
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Na3 .5 .5 .38 3 |
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Ti .147 .147 .160 1.7 |
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Si 0 .5 .25 2.6 |
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O1 .127 .384 .1710 .9 |
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O2 .109 .109 .327 .9 |
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O4 .147 .147 0 .9 |
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O(W1) .294 .294 .5 9 |
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O(W2) .439 .439 .333 3 |
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D(W1) .217 .217 .445 6.2 |
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D(W2) .439 .439 .124 6 |
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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
|
| |
|
Sitinakite |
|
Thorogood G J, Kennedy B J, Griffith C S, Elcombe M E, Avdeev M, |
|
Hanna J V, Thorogood S K, Luca V |
| |
Chemistry of Materials 22 (2010) 4222-4231 |
|
Structure and phase transformations in the titanosilicate, sitinakite. |
|
The importance of water |
|
Locality: synthetic |
|
Note: T = 573 K dehydrated sample |
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_database_code_amcsd 0012224 |
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10.6772 10.6772 11.8850 90 90 90 P4_2/mbc |
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atom x y z Biso |
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Na1 .717 -.199 0 2.6 |
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Na2 .648 .258 0 1.3 |
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Na3 .585 .121 .189 1.5 |
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Na4 .475 .917 0 3 |
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Na5 .5 0 .25 6 |
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Ti .8599 .0329 .1560 .71 |
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Si .311 .198 .25 1.5 |
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O1 .853 .0162 0 .6 |
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O2 .7127 .9350 .1828 1.8 |
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O3 .8859 .0276 .3320 1.6 |
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O4 .7870 .1983 .1582 1.9 |
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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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Cryolite |
|
Zhou Q, Kennedy B J |
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Journal of Solid State Chemistry 177 (2004) 654-659 |
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High-temperature powder synchrotron diffraction studies of synthetic cryolite |
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Na3AlF6 |
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Locality: synthetic |
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Sample: T = room temperature |
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Note: reported and calculated bond lengths disagree |
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_database_code_amcsd 0014038 |
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5.3956 5.5821 7.7568 90 90.181 90 P2_1/n |
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atom x y z Biso |
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Na1 0 0 .5 .8 |
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Na2 .5140 .9492 .2480 1.5 |
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Al 0 0 0 1.2 |
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F1 .1043 .0471 .2197 .7 |
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F2 .7265 .1773 .0488 1.1 |
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F3 .1645 .2746 .9368 .9 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Zhou Q, Kennedy B J |
| |
Journal of Solid State Chemistry 177 (2004) 654-659 |
|
High-temperature powder synchrotron diffraction studies of synthetic cryolite |
|
Na3AlF6 |
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Locality: synthetic |
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Sample: T = 600 C, ordered model |
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_database_code_amcsd 0014039 |
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7.935 7.935 7.935 90 90 90 Fm3m |
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atom x y z Biso |
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Na1 0 0 0 4.4 |
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Na2 .25 .25 .25 5.5 |
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Al .5 .5 .5 .6 |
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F 0 0 .2838 9.2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cryolite |
|
Zhou Q, Kennedy B J |
| |
Journal of Solid State Chemistry 177 (2004) 654-659 |
|
High-temperature powder synchrotron diffraction studies of synthetic cryolite |
|
Na3AlF6 |
|
Locality: synthetic |
|
Sample: T = 600 C, disordered model |
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_database_code_amcsd 0014040 |
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7.935 7.935 7.935 90 90 90 Fm3m |
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atom x y z occ Biso |
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Na1 0 0 0 3.7 |
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Na2 .25 .25 .25 6.3 |
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Al .5 .5 .5 2.0 |
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F .0468 .0468 .2828 .25 2.5 |
|
|
| 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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