|
Juangodoyite |
| |
Maslen E N, Spadaccini N, Watson K J |
 |
Acta Crystallographica B42 (1986) 430-436 |
|
Electron density in non-ideal metal complexes. II. Sodium |
|
bis(carbonato)cuprate(II) |
|
Locality: synthetic |
|
_database_code_amcsd 0009808 |
|
6.170 8.171 5.648 90 116.24 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .67160 .09405 .35690 .01930 .02181 .01907 .01608 -.00526 .00753 .00026 |
|
Cu 0 0 0 .00987 .00955 .00756 .01247 .00031 .00480 .00046 |
|
C .36569 -.23665 .18683 .01112 .00939 .00923 .01397 .00118 .00443 .00057 |
|
O1 .32537 -.08168 .21023 .01512 .01110 .00980 .02125 .00141 .00428 -.00321 |
|
O2 .36936 -.28169 -.03111 .01410 .01754 .01150 .01402 .00240 .00765 .00028 |
|
O3 .40360 -.33579 .37097 .01827 .01936 .01816 .01718 .00254 .00804 .00682 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Calcite |
 |
Maslen E N, Streltsov V A, Streltsova N R |
|
Acta Crystallographica B49 (1993) 636-641 |
|
X-ray study of the electron density in calcite, CaCO3 |
|
_database_code_amcsd 0009873 |
|
4.991 4.991 17.062 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) |
|
Ca 0 0 0 .01024 .01024 .0098 .00512 0 0 |
|
C 0 0 .25 .0091 .0091 .0106 .00455 0 0 |
|
O .2573 0 .25 .0115 .0222 .0195 .0111 -.0040 -.0080 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hieratite |
|
Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
|
Acta Crystallographica B49 (1993) 967-973 |
|
Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
|
Locality: synthetic |
|
Sample: .9 angstroms |
|
_database_code_amcsd 0009878 |
|
8.1419 8.1419 8.1419 90 90 90 Fm-3m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .25 .25 .25 .0249 .0249 .0249 0 0 0 |
|
Si 0 0 0 .0175 .0175 .0175 0 0 0 |
|
F .2067 0 0 .0173 .0366 .0366 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hieratite |
|
Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
|
Acta Crystallographica B49 (1993) 967-973 |
|
Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
|
Locality: synthetic |
|
Sample: .7 angstroms |
|
_database_code_amcsd 0009879 |
|
8.1419 8.1419 8.1419 90 90 90 Fm-3m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .25 .25 .25 .0237 .0237 .0237 0 0 0 |
|
Si 0 0 0 .0177 .0177 .0177 0 0 0 |
|
F .2066 0 0 .0165 .0360 .0360 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hieratite |
|
Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
|
Acta Crystallographica B49 (1993) 967-973 |
|
Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
|
Locality: synthetic |
|
Sample: Mo K-alpha |
|
_database_code_amcsd 0009880 |
|
8.1419 8.1419 8.1419 90 90 90 Fm-3m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .25 .25 .25 .0240 .0240 .0240 0 0 0 |
|
Si 0 0 0 .0163 .0163 .0163 0 0 0 |
|
F .2060 0 0 .0164 .0353 .0353 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
K2PdCl6 |
| |
Hester J R, Maslen E N, Spadaccini N, Ishizawa N, Satow Y |
|
Acta Crystallographica B49 (1993) 967-973 |
|
Accurate synchrotron radiation delta rho maps for K2SiF6 and K2PdCl6 |
|
_database_code_amcsd 0009881 |
|
8.1419 8.1419 8.1419 90 90 90 Fm-3m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .25 .25 .25 .0365 .0365 .0365 0 0 0 |
|
Pd 0 0 0 .01510 .01510 .01510 0 0 0 |
|
Cl .23790 0 0 .0162 .0405 .0405 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hematite |
|
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
|
Acta Crystallographica B50 (1994) 435-441 |
|
Synchrotron X-ray study of the electron density in alpha-Fe2O3 |
|
Locality: synthetic |
|
Note: crystal 1 |
|
Note: conventional refinement |
|
_database_code_amcsd 0017806 |
|
5.0355 5.0355 13.7471 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) |
|
Fe 0 0 .35522 .00368 0 .00366 0 0 0 |
|
O .69395 0 .25 .00411 .00465 .00434 0 .00052 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hematite |
|
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
|
Acta Crystallographica B50 (1994) 435-441 |
|
Synchrotron X-ray study of the electron density in alpha-Fe2O3 |
|
Locality: synthetic |
|
Note: crystal 2 |
|
Note: conventional refinement |
|
_database_code_amcsd 0017807 |
|
5.0355 5.0355 13.7471 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) |
|
Fe 0 0 .35528 .00334 0 .00344 0 0 0 |
|
O .69397 0 .25 .00376 .00417 .00416 0 .00059 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hematite |
|
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
|
Acta Crystallographica B50 (1994) 435-441 |
|
Synchrotron X-ray study of the electron density in alpha-Fe2O3 |
|
Locality: synthetic |
|
Note: crystal 2 |
|
Note: multipole refinement |
|
_database_code_amcsd 0017808 |
|
5.0355 5.0355 13.7471 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) |
|
Fe 0 0 .35528 .00330 0 .00335 0 0 0 |
|
O .69389 0 .25 .00379 .00402 .00426 0 .00056 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Calcite |
|
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
|
Acta Crystallographica B51 (1995) 929-939 |
|
Electron density and optical anisotropy in rhombohedral carbonates. |
|
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
|
_database_code_amcsd 0009890 |
|
4.988 4.988 17.068 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) |
|
Ca 0 0 0 .00988 .00988 .00932 .00494 0 0 |
|
C 0 0 .25 .00834 .00834 .0108 .00417 0 0 |
|
O .25700 0 .25 .01129 .0220 .0202 .0110 -.00424 -.00848 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Rhodochrosite |
|
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
|
Acta Crystallographica B51 (1995) 929-939 |
|
Electron density and optical anisotropy in rhombohedral carbonates. |
|
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
|
Sample: Synchrotron data |
|
_database_code_amcsd 0009891 |
|
4.772 4.772 15.637 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) |
|
Mn 0 0 0 .00944 .00944 .01125 .00472 0 0 |
|
C 0 0 .25 .0081 .0081 .0099 .00405 0 0 |
|
O .26975 0 .25 .0085 .0117 .0148 .00585 -.00099 -.00198 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Rhodochrosite |
|
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
|
Acta Crystallographica B51 (1995) 929-939 |
|
Electron density and optical anisotropy in rhombohedral carbonates. |
|
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
|
Sample: Mo Kalpha |
|
_database_code_amcsd 0009892 |
|
4.773 4.773 15.642 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) |
|
Mn 0 0 0 .00777 .00777 .00966 .003885 0 0 |
|
C 0 0 .25 .0064 .0064 .0074 .0032 0 0 |
|
O .2695 0 .25 .0068 .0103 .0123 .005015 -.0009 -.0018 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Maslen E N, Streltsov V A, Streltsova N R, Ishizawa N |
|
Acta Crystallographica B51 (1995) 929-939 |
|
Electron density and optical anisotropy in rhombohedral carbonates. |
|
III. Synchrotron X-ray studies of CaCO3, MgCO3 and MnCO3 |
|
_database_code_amcsd 0009893 |
|
4.632 4.632 15.002 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) |
|
Mg 0 0 0 .00623 .00623 .0075 .003115 0 0 |
|
C 0 0 .25 .0056 .0056 .0059 .0028 0 0 |
|
O .27748 0 .25 .00548 .0077 .0096 .00385 -.00057 -.00114 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Collinsite |
|
Brotherton P D, Maslen E N, Pryce M W, White A H |
| |
Australian Journal of Chemistry 27 (1974) 653-656 |
|
Crystal structure of collinsite |
|
_database_code_amcsd 0012055 |
|
5.7344 6.780 5.4413 97.29 108.56 107.28 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg 0 0 0 .011 .01 .01 .003 .002 .001 |
|
Ca .3031 .7590 .6544 .012 .013 .012 .003 .004 .002 |
|
P .3336 .2436 .6633 .011 .01 .009 .003 .002 .002 |
|
O1 .3319 .1276 .8905 .012 .013 .006 .005 .002 .005 |
|
O2 .2549 .0720 .4028 .011 .011 .009 0 .001 -.001 |
|
O3 .1547 .3740 .6334 .013 .009 .014 .006 .005 .004 |
|
O4 .6185 .3864 .7212 .009 .011 .009 .001 .002 .004 |
|
O5 .9489 .2776 .0685 .011 .012 .008 .003 .003 -.003 |
|
H1 .12 .39 .15 .0058 |
|
H2 .77 .28 .89 .0014 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
