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Corundum |
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Ishizawa N, Miyata T, Minato I, Marumo F, Iwai S |
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Acta Crystallographica B36 (1980) 228-230 |
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A structural investigation of alpha-Al2O3 at 2170 K |
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T = 300 K |
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_database_code_amcsd 0009699 |
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4.754 4.754 12.99 90 90 120 R-3c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al 0 0 .35228 .32 .0051 .0051 .0019 .00255 0 0 |
|
O .3064 0 .25 .33 .0051 .0051 .0025 .00255 .00035 .0007 |
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| |
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Corundum |
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Ishizawa N, Miyata T, Minato I, Marumo F, Iwai S |
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Acta Crystallographica B36 (1980) 228-230 |
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A structural investigation of alpha-Al2O3 at 2170 K |
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T = 2170 K |
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_database_code_amcsd 0009700 |
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4.844 4.844 13.27 90 90 120 R-3c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al 0 0 .3533 2.25 .0299 .0299 .0255 .01495 0 0 |
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O .307 0 .25 2.22 .0282 .0290 .0275 .0145 .0023 .0046 |
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Hieratite |
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Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
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Acta Crystallographica B49 (1993) 967-973 |
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Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
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Locality: synthetic |
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Sample: .9 angstroms |
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_database_code_amcsd 0009878 |
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8.1419 8.1419 8.1419 90 90 90 Fm-3m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .25 .25 .25 .0249 .0249 .0249 0 0 0 |
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Si 0 0 0 .0175 .0175 .0175 0 0 0 |
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F .2067 0 0 .0173 .0366 .0366 0 0 0 |
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|
| |
|
Hieratite |
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Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
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Acta Crystallographica B49 (1993) 967-973 |
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Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
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Locality: synthetic |
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Sample: .7 angstroms |
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_database_code_amcsd 0009879 |
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8.1419 8.1419 8.1419 90 90 90 Fm-3m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .25 .25 .25 .0237 .0237 .0237 0 0 0 |
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Si 0 0 0 .0177 .0177 .0177 0 0 0 |
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F .2066 0 0 .0165 .0360 .0360 0 0 0 |
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| |
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Hieratite |
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Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
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Acta Crystallographica B49 (1993) 967-973 |
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Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
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Locality: synthetic |
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Sample: Mo K-alpha |
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_database_code_amcsd 0009880 |
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8.1419 8.1419 8.1419 90 90 90 Fm-3m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .25 .25 .25 .0240 .0240 .0240 0 0 0 |
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Si 0 0 0 .0163 .0163 .0163 0 0 0 |
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F .2060 0 0 .0164 .0353 .0353 0 0 0 |
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| Download AMC data (View Text File)
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|
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K2PdCl6 |
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Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
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Acta Crystallographica B49 (1993) 967-973 |
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Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
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_database_code_amcsd 0009881 |
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8.1419 8.1419 8.1419 90 90 90 Fm-3m |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .25 .25 .25 .0365 .0365 .0365 0 0 0 |
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Pd 0 0 0 .01510 .01510 .01510 0 0 0 |
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Cl .23790 0 0 .0162 .0405 .0405 0 0 0 |
|
|
| Download AMC data (View Text File)
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Hematite |
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
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Acta Crystallographica B50 (1994) 435-441 |
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Synchrotron X-ray study of the electron density in alpha-Fe2O3 |
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Locality: synthetic |
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Note: crystal 1 |
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Note: conventional refinement |
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_database_code_amcsd 0017806 |
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5.0355 5.0355 13.7471 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe 0 0 .35522 .00368 0 .00366 0 0 0 |
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O .69395 0 .25 .00411 .00465 .00434 0 .00052 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hematite |
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
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Acta Crystallographica B50 (1994) 435-441 |
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Synchrotron X-ray study of the electron density in alpha-Fe2O3 |
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Locality: synthetic |
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Note: crystal 2 |
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Note: conventional refinement |
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_database_code_amcsd 0017807 |
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5.0355 5.0355 13.7471 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe 0 0 .35528 .00334 0 .00344 0 0 0 |
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O .69397 0 .25 .00376 .00417 .00416 0 .00059 0 |
|
|
| Download AMC data (View Text File)
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|
| |
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Hematite |
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
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Acta Crystallographica B50 (1994) 435-441 |
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Synchrotron X-ray study of the electron density in alpha-Fe2O3 |
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Locality: synthetic |
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Note: crystal 2 |
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Note: multipole refinement |
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_database_code_amcsd 0017808 |
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5.0355 5.0355 13.7471 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe 0 0 .35528 .00330 0 .00335 0 0 0 |
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O .69389 0 .25 .00379 .00402 .00426 0 .00056 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Calcite |
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
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Acta Crystallographica B51 (1995) 929-939 |
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Electron density and optical anisotropy in rhombohedral carbonates. |
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III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
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_database_code_amcsd 0009890 |
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4.988 4.988 17.068 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 0 0 0 .00988 .00988 .00932 .00494 0 0 |
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C 0 0 .25 .00834 .00834 .0108 .00417 0 0 |
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O .25700 0 .25 .01129 .0220 .0202 .0110 -.00424 -.00848 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Rhodochrosite |
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
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Acta Crystallographica B51 (1995) 929-939 |
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Electron density and optical anisotropy in rhombohedral carbonates. |
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III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
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Sample: Synchrotron data |
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_database_code_amcsd 0009891 |
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4.772 4.772 15.637 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 0 0 .00944 .00944 .01125 .00472 0 0 |
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C 0 0 .25 .0081 .0081 .0099 .00405 0 0 |
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O .26975 0 .25 .0085 .0117 .0148 .00585 -.00099 -.00198 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rhodochrosite |
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
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Acta Crystallographica B51 (1995) 929-939 |
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Electron density and optical anisotropy in rhombohedral carbonates. |
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III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
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Sample: Mo Kalpha |
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_database_code_amcsd 0009892 |
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4.773 4.773 15.642 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn 0 0 0 .00777 .00777 .00966 .003885 0 0 |
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C 0 0 .25 .0064 .0064 .0074 .0032 0 0 |
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O .2695 0 .25 .0068 .0103 .0123 .005015 -.0009 -.0018 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Magnesite |
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Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
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Acta Crystallographica B51 (1995) 929-939 |
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Electron density and optical anisotropy in rhombohedral carbonates. |
|
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
|
_database_code_amcsd 0009893 |
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4.632 4.632 15.002 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 0 0 0 .00623 .00623 .0075 .003115 0 0 |
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C 0 0 .25 .0056 .0056 .0059 .0028 0 0 |
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O .27748 0 .25 .00548 .0077 .0096 .00385 -.00057 -.00114 |
|
|
| Download AMC data (View Text File)
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|
| |
|
H14 Mg6 O16 S |
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Hamada E, Ishizawa N, Marumo F, Ohsumi K, Shimizugawa Y, Reizen K, Matsunami T |
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Acta Crystallographica B52 (1996) 266-269 |
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Structure of Mg6 S O2 (O H)14 determined by micro single-crystal X-ray |
|
diffraction |
|
_cod_database_code 1100095 |
|
_database_code_amcsd 0018264 |
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15.895 3.105 13.367 90 90 90 Ccmm |
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atom x y z occ |
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Mg1 0 0 0 |
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Mg2 .3748 0 .1322 |
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S1 .1929 0 .25 .5 |
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O1 .3887 .5 .25 |
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O2 .1404 .370 .25 .5 |
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O3 .0028 .5 .1066 |
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O4 .1290 0 -.034 |
|
O5 .2441 0 .1511 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Poldervaartite |
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Yano T, Urabe K, Ikawa H, Teraushi T, Ishizawa N, Udagawa S |
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Acta Crystallographica C49 (1993) 1555-1559 |
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Structure of alpha-dicalcium silicate hydrate |
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Note: Structure revised in Marsh (1994) |
|
_database_code_amcsd 0010286 |
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9.487 9.179 10.666 90 90 90 P2_12_12_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .4808 .1703 .0660 .0057 .0075 .0066 -.0028 -.0027 .0024 |
|
Ca2 .5120 .8312 .9286 .0106 .0111 .0086 -.0016 -.0027 -.0015 |
|
Ca3 .3471 .0066 .3886 .0031 .0018 .0022 .0019 .0017 .0029 |
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Ca4 .6563 .9953 .6107 .0133 .0169 .0169 -.0035 -.0040 -.0046 |
|
Si1 .1687 .2095 .1639 .0057 .0069 .0053 -.0001 -.0033 -.0009 |
|
Si2 .8306 .7838 .8440 .0078 .0052 .0053 -.0006 .0028 .0026 |
|
O1 .0619 .1324 .0656 .0096 |
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O2 .9498 .8563 .9343 .0039 |
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O3 .2432 .3487 .0735 .0135 |
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O4 .7458 .6572 .9264 .0077 |
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O5 .2981 .1044 .1950 .0145 |
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O6 .7065 .9041 .8132 .0067 |
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O7 .1099 .2900 .2812 .0070 |
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O8 .9069 .7060 .7218 .0078 |
|
O9 .3946 .4492 .3912 .0118 |
|
O10 .6067 .5458 .6009 .0062 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Li3TaO4 |
| |
du Boulay D, Sakaguchi A, Suda K, Ishizawa N |
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Acta Crystallographica E59 (2003) i80-i82 |
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Reinvestigation of beta-Li3TaO4 |
|
_database_code_amcsd 0010410 |
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8.5080 8.5160 9.3380 90 116.869 90 C2/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li1 .3164 -.1184 .6182 .012 .010 .016 .014 .005 .010 .008 |
|
Li2 .5425 -.1073 .1263 .017 .026 .005 .025 .001 .015 -.005 |
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Li3 .8205 -.1201 .6388 .017 .022 .009 .021 -.005 .010 -.005 |
|
Ta .078942 -.140811 .124844 .00618 .00648 .00666 .00567 .00038 .00297 .00036 |
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O1 .1643 -.1228 .3608 .0079 .0074 .0114 .0037 .0005 .0016 -.0001 |
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O2 .4394 -.1389 .8822 .0092 .0102 .0064 .0110 -.0019 .0048 -.0033 |
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O3 .6961 -.1258 .3660 .0090 .0088 .0093 .0087 .0004 .0037 -.0027 |
|
O4 .9436 -.1106 .8886 .0084 .0069 .0101 .0067 -.0005 .0018 .0013 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiMn2O4 |
| |
Tateishi K, Suda K, du Boulay D, Ishizawa N, Oishi S |
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Acta Crystallographica E60 (2004) i18-i21 |
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LiMn2O4: a spinel-related low-temperature modification |
|
_database_code_amcsd 0010421 |
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24.7550 24.8832 8.2003 90 90 90 *Fddd |
|
.125 .125 .125 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li1 .125 .125 .125 .012 .012 .020 .005 0 0 0 |
|
Li2 .375 .2125 .375 .011 .008 .016 .008 0 -.002 0 |
|
Li3 .2057 .375 .375 .011 .011 .016 .006 0 0 -.001 |
|
Li4 .2904 .2941 .1238 .011 .009 .014 .011 .000 -.002 .002 |
|
Mn1 .25 .25 .5 .0092 .0079 .0104 .0094 -.0008 -.0010 -.0007 |
|
Mn2 .08098 .08515 .50078 .0097 .0095 .0117 .0080 -.0009 -.0010 -.0004 |
|
Mn3 .08407 .33028 .24970 .0093 .0068 .0133 .0080 .0008 .0004 -.0007 |
|
Mn4 .25330 .16797 .24552 .0087 .0069 .0112 .0081 .0001 .0004 .0002 |
|
Mn5 .16670 .24425 .24413 .0083 .0061 .0104 .0083 .0005 -.0002 .0008 |
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O1 .17421 .16794 .2618 .0106 .0080 .0123 .0114 -.0010 .0015 -.0016 |
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O2 .07879 .00779 .4798 .0112 .0109 .0134 .0093 .0013 .0005 .0007 |
|
O3 .07873 .33193 .4818 .0119 .0076 .0165 .0114 -.0004 .0018 .0007 |
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O4 .25251 .17247 .4771 .0134 .0150 .0139 .0114 .0031 -.0010 .0008 |
|
O5 .00630 .00677 .2387 .0109 .0077 .0138 .0112 -.0005 -.0001 -.0024 |
|
O6 .25616 .09018 .2385 .0104 .0075 .0121 .0115 -.0005 -.0012 .0000 |
|
O7 .16281 .32326 .2352 .0109 .0075 .0139 .0113 .0005 .0007 -.0017 |
|
O8 .09041 .24386 .2346 .0109 .0061 .0155 .0110 -.0018 -.0004 .0009 |
|
O9 .08407 .16142 .5160 .0176 .0284 .0113 .0131 .0019 -.0028 -.0014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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