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Majorite |
 |
Nakatsuka A, Yoshiasa A, Yamanaka T, Ito E |
 |
American Mineralogist 84 (1999) 199-202 |
|
Structure refinement of birefringent Cr-bearing majorite |
|
Mg3(Mg.34Si.34Al.18Cr.14)2Si3O12 |
|
_database_code_amcsd 0002087 |
|
11.512 11.512 11.515 90 90 90 *I4_1/a |
|
.5 .25 .125 |
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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) |
|
Si1 .5 .25 .375 .008 .008 .009 0 0 0 |
|
Si2 .5 .25 .875 .008 .008 .005 0 0 0 |
|
Si3 -.3749 .0001 .7497 .007 .009 .008 .001 0 0 |
|
MgX1 .1250 -.0003 .2497 .006 .020 .024 0 .003 .011 |
|
MgX2 0 .25 .6246 .019 .023 .005 -.011 0 0 |
|
MgY1 .5 0 .5 .34 .006 .004 .003 .001 -.001 0 |
|
SiY1 .5 0 .5 .34 .006 .004 .003 .001 -.001 0 |
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AlY1 .5 0 .5 .18 .006 .004 .003 .001 -.001 0 |
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CrY1 .5 0 .5 .14 .006 .004 .003 .001 -.001 0 |
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MgY2 .5 0 0 .34 .004 .005 .006 -.001 -.001 .003 |
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SiY2 .5 0 0 .34 .004 .005 .006 -.001 -.001 .003 |
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AlY2 .5 0 0 .18 .004 .005 .006 -.001 -.001 .003 |
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CrY2 .5 0 0 .14 .004 .005 .006 -.001 -.001 .003 |
|
O1 .0331 .0503 .6547 .007 .014 .009 -.001 -.004 .006 |
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O2 .0326 -.0510 .8454 .006 .017 .021 -.003 .006 .012 |
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O3 .2173 .0955 .8000 .006 .010 .019 -.002 .000 -.007 |
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O4 .2172 -.0961 .7000 .007 .013 .014 -.001 .002 -.001 |
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O5 -.0511 .1546 .4679 .016 .014 .008 -.007 .001 .003 |
|
O6 -.0951 .1989 .7819 .014 .015 .006 -.002 -.001 .001 |
|
|
| Download AMC data (View Text File)
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| |
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Pyrope |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
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Sample: x = .05 |
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_database_code_amcsd 0002255 |
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11.4666 11.4666 11.4666 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 .86 |
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MgY 0 0 0 .025 .38 |
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AlY 0 0 0 .950 .38 |
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SiY 0 0 0 .025 .38 |
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SiZ .375 0 .25 .36 |
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O -.03278 .05012 .15345 .52 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
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Sample: x = .13 |
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_database_code_amcsd 0002256 |
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11.4755 11.4755 11.4755 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 .89 |
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MgY 0 0 0 .065 .37 |
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AlY 0 0 0 .870 .37 |
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SiY 0 0 0 .065 .37 |
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SiZ .375 0 .25 .41 |
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O -.03275 .05012 .15370 .58 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
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Sample: x = .24 |
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_database_code_amcsd 0002257 |
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11.4915 11.4915 11.4915 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 .80 |
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MgY 0 0 0 .119 .48 |
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AlY 0 0 0 .762 .48 |
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SiY 0 0 0 .119 .48 |
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SiZ .375 0 .25 .50 |
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O -.03306 .05050 .15407 .72 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Pyrope |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
|
Sample: x = .38 |
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_database_code_amcsd 0002258 |
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11.4833 11.4833 11.4833 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 1.21 |
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MgY 0 0 0 .187 .26 |
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AlY 0 0 0 .626 .26 |
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SiY 0 0 0 .187 .26 |
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SiZ .375 0 .25 .50 |
|
O -.03278 .05022 .15422 .82 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
|
Sample: x = .52 |
|
_database_code_amcsd 0002259 |
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11.4876 11.4876 11.4876 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 1.07 |
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MgY 0 0 0 .260 .47 |
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AlY 0 0 0 .480 .47 |
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SiY 0 0 0 .260 .47 |
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SiZ .375 0 .25 .53 |
|
O -.03281 .05034 .15414 .86 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
|
Sample: x = .64 |
|
_database_code_amcsd 0002260 |
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11.4891 11.4891 11.4891 90 90 90 Ia-3d |
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atom x y z occ Biso |
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MgX .125 0 .25 1.46 |
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MgY 0 0 0 .320 .33 |
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AlY 0 0 0 .360 .33 |
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SiY 0 0 0 .320 .33 |
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SiZ .375 0 .25 .58 |
|
O -.03246 .05031 .15459 1.02 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Majorite |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
|
Sample: x = .38 |
|
_database_code_amcsd 0002261 |
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11.4833 11.4833 11.4833 90 90 90 *I4_1/acd |
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.5 .25 .125 |
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atom x y z occ Biso |
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MgX1 0 .25 .125 1.21 |
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MgX2 .12495 0 .25 1.21 |
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MgY 0 0 0 .187 .26 |
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AlY 0 0 0 .626 .26 |
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SiY 0 0 0 .187 .26 |
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SiZ1 0 .25 .375 .50 |
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SiZ2 .37505 0 .25 .51 |
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O1 -.03273 .05009 .15398 .81 |
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O2 .15438 -.03268 .05053 .83 |
|
O3 .05005 .15430 -.03292 .82 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Majorite |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
|
Sample: x = .52 |
|
_database_code_amcsd 0002262 |
|
11.4876 11.4876 11.4876 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
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atom x y z occ Biso |
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MgX1 0 .25 .125 1.07 |
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MgX2 .12502 0 .25 1.06 |
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MgY 0 0 0 .260 .47 |
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AlY 0 0 0 .480 .47 |
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SiY 0 0 0 .260 .47 |
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SiZ1 0 .25 .375 .54 |
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SiZ2 .37505 0 .25 .52 |
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O1 -.03272 .05022 .15410 .84 |
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O2 .15435 -.03282 .05052 .89 |
|
O3 .05029 .15399 -.03288 .83 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Majorite |
|
Nakatsuka A, Yoshiasa A, Yamanaka T, Ohtaka O, Katsura T, Ito E |
|
American Mineralogist 84 (1999) 1135-1143 |
|
Symmetry change of majorite solid-solution in the system Mg3Al2Si3O12-MgSiO3 |
|
Sample: x = .64 |
|
_database_code_amcsd 0002263 |
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11.4891 11.4891 11.4891 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso |
|
MgX1 0 .25 .125 1.48 |
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MgX2 .12494 0 .25 1.46 |
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MgY 0 0 0 .320 .33 |
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AlY 0 0 0 .360 .33 |
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SiY 0 0 0 .320 .33 |
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SiZ1 0 .25 .375 .57 |
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SiZ2 .37500 0 .25 .59 |
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O1 -.03240 .05055 .15462 1.04 |
|
O2 .15446 -.03260 .05013 1.03 |
|
O3 .05023 .15470 -.03237 .99 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaGeO3 |
| |
Nakatsuka A, Chaya H, Yoshiasa A |
|
American Mineralogist 90 (2005) 755-757 |
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Crystal structure of single-crystal CaGeO3 tetragonal garnet synthesized at 3 GPa and 1000 C |
|
_database_code_amcsd 0003772 |
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12.535 12.535 12.370 90 90 90 *I4_1/a |
|
0 .25 .125 |
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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) |
|
CaX1 .62459 .00296 .25307 .449 .0036 .0060 .0075 -.0009 .0005 .0011 |
|
CaX2 .5 .25 .62325 .453 .0085 .0038 .0049 -.0011 0 0 |
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CaY1 .5 0 .5 .420 .0040 .0055 .0065 .0001 .0004 0 |
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GeY2 .5 0 0 .288 .0025 .0034 .0050 .0001 .0002 -.0005 |
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GeZ1 .5 .25 .375 .319 .0043 .0043 .0035 0 0 0 |
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GeZ2 .5 .25 .875 .381 .0044 .0044 .0057 0 0 0 |
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GeZ3 .62647 .01509 .75723 .263 .0024 .0028 .0048 -.0001 .0002 -.0003 |
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O1 .53087 .06623 .67127 .482 .0046 .0067 .0071 .0023 -.0009 -.0002 |
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O2 .54303 -.04195 .86141 .407 .0041 .0061 .0053 -.0019 .0012 -.0016 |
|
O3 .72260 .11082 .80554 .288 .0029 .0007 .0073 .0009 .0004 .0019 |
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O4 .71030 -.07756 .69968 .503 .0057 .0041 .0094 .0033 .0012 -.0010 |
|
O5 .43278 .16676 .46628 .426 .0032 .0055 .0075 -.0020 -.0006 .0012 |
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O6 .39650 .20977 .78439 .560 .0049 .0046 .0118 .0031 .0008 -.0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaGeO3 |
| |
Nakatsuka A, Chaya H, Yoshiasa A |
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American Mineralogist 90 (2005) 732-736 |
|
Crystal structure of single-crystal CaGeO3 tetragonal garnet synthesized at 3 GPa and 1000 C |
|
Note: alternate origin, resulting in coordinates similar to some majorite refinements |
|
_database_code_amcsd 0003773 |
|
12.535 12.535 12.370 90 90 90 *I4_1/a |
|
.5 .25 .125 |
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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) |
|
CaX1 .12459 .00296 .25307 .449 .0036 .0060 .0075 -.0009 .0005 .0011 |
|
CaX2 0 .25 .62325 .453 .0085 .0038 .0049 -.0011 0 0 |
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CaY1 0 0 .5 .420 .0040 .0055 .0065 .0001 .0004 0 |
|
GeY2 0 0 0 .288 .0025 .0034 .0050 .0001 .0002 -.0005 |
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GeZ1 0 .25 .375 .319 .0043 .0043 .0035 0 0 0 |
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GeZ2 0 .25 .875 .381 .0044 .0044 .0057 0 0 0 |
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GeZ3 .12647 .01509 .75723 .263 .0024 .0028 .0048 -.0001 .0002 -.0003 |
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O1 .03087 .06623 .67127 .482 .0046 .0067 .0071 .0023 -.0009 -.0002 |
|
O2 .04303 -.04195 .86141 .407 .0041 .0061 .0053 -.0019 .0012 -.0016 |
|
O3 .22260 .11082 .80554 .288 .0029 .0007 .0073 .0009 .0004 .0019 |
|
O4 .21030 -.07756 .69968 .503 .0057 .0041 .0094 .0033 .0012 -.0010 |
|
O5 -.06722 .16676 .46628 .426 .0032 .0055 .0075 -.0020 -.0006 .0012 |
|
O6 -.10350 .20977 .78439 .560 .0049 .0046 .0118 .0031 .0008 -.0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CaIrO3 |
| |
Sugahara M, Yoshiasa A, Yoneda A, Hashimoto T, Sakai S, Okube M, |
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Nakatsuka A, Ohtaka O |
| |
American Mineralogist 93 (2008) 1148-1152 |
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Single-crystal X-ray diffraction study of CaIrO3 |
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Note: post-perovskite structure |
|
Locality: Synthetic |
|
_database_code_amcsd 0004613 |
|
3.1472 9.8655 7.3018 90 90 90 Cmcm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 .7492 .25 .40 .0027 .0080 .0045 0 0 0 |
|
Ir 0 0 0 .32 .0026 .00624 .0033 0 0 .0040 |
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O1 0 .0779 .25 .70 .0115 .0042 .0108 0 0 0 |
|
O2 0 .3658 .4452 .79 .0111 .0076 .0113 0 0 -.0029 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 96.7 K |
|
_database_code_amcsd 0018536 |
|
11.4401 11.4401 11.4401 90 90 90 Ia-3d |
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atom x y z occ Uiso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .1267 .0060 .2512 .25 .0036 |
|
Al 0 0 0 .00292 .440 .440 .440 .004 .004 .004 |
|
Si .375 0 .25 .00257 .349 .407 .407 0 0 0 |
|
O -.03290 .05061 .15333 .00383 .552 .652 .531 -.072 .106 .028 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 122.3 K |
|
_database_code_amcsd 0018537 |
|
11.4425 11.4425 11.4425 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .00540 |
|
Al 0 0 0 .00279 |
|
Si .375 0 .25 .00267 |
|
O -.03294 .05040 .15337 .00388 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 173.7 K |
|
_database_code_amcsd 0018538 |
|
11.4450 11.4450 11.4450 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .00662 |
|
Al 0 0 0 .00307 |
|
Si .375 0 .25 .00293 |
|
O -.03298 .05053 .15350 .00422 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 223.3 K |
|
_database_code_amcsd 0018539 |
|
11.4508 11.4508 11.4508 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .00777 |
|
Al 0 0 0 .00352 |
|
Si .375 0 .25 .00317 |
|
O -.03303 .05037 .15341 .00472 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 273.6 K |
|
_database_code_amcsd 0018540 |
|
11.4548 11.4548 11.4548 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .00901 |
|
Al 0 0 0 .00399 |
|
Si .375 0 .25 .00372 |
|
O -.03295 .05044 .15340 .00540 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 295 K |
|
_database_code_amcsd 0018541 |
|
11.4572 11.4572 11.4572 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .00963 |
|
Al 0 0 0 .00410 |
|
Si .375 0 .25 .00380 |
|
O -.03302 .05020 .15336 .00571 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 322.8 K |
|
_database_code_amcsd 0018542 |
|
11.4592 11.4592 11.4592 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01033 |
|
Al 0 0 0 .00443 |
|
Si .375 0 .25 .00414 |
|
O -.03301 .05015 .15344 .00613 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 373.5 K |
|
_database_code_amcsd 0018543 |
|
11.4641 11.4641 11.4641 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01166 |
|
Al 0 0 0 .00484 |
|
Si .375 0 .25 .00446 |
|
O -.03303 .05010 .15351 .00672 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 423.3 K |
|
_database_code_amcsd 0018544 |
|
11.4690 11.4690 11.4690 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01293 |
|
Al 0 0 0 .00553 |
|
Si .375 0 .25 .00509 |
|
O -.03309 .05018 .15367 .00743 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 472.6 K |
|
_database_code_amcsd 0018545 |
|
11.4730 11.4730 11.4730 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01433 |
|
Al 0 0 0 .00591 |
|
Si .375 0 .25 .00544 |
|
O -.03309 .04999 .15356 .00816 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 523.0 K |
|
_database_code_amcsd 0018546 |
|
11.4801 11.4801 11.4801 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01527 |
|
Al 0 0 0 .00630 |
|
Si .375 0 .25 .00568 |
|
O -.03313 .04987 .15345 .00868 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 572.9 K |
|
_database_code_amcsd 0018547 |
|
11.4848 11.4848 11.4848 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01644 |
|
Al 0 0 0 .00667 |
|
Si .375 0 .25 .00614 |
|
O -.03317 .04982 .15357 .00926 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 622.9 K |
|
_database_code_amcsd 0018548 |
|
11.4893 11.4893 11.4893 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01767 |
|
Al 0 0 0 .00724 |
|
Si .375 0 .25 .00652 |
|
O -.03317 .04966 .15359 .00998 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 672.9 K |
|
_database_code_amcsd 0018549 |
|
11.4960 11.4960 11.4960 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .01898 |
|
Al 0 0 0 .00773 |
|
Si .375 0 .25 .00689 |
|
O -.03314 .04968 .15356 .01072 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 723.0 K |
|
_database_code_amcsd 0018550 |
|
11.5023 11.5023 11.5023 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .02058 |
|
Al 0 0 0 .00825 |
|
Si .375 0 .25 .00735 |
|
O -.03323 .04949 .15357 .01153 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 773.1 K |
|
_database_code_amcsd 0018551 |
|
11.5078 11.5078 11.5078 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .02178 |
|
Al 0 0 0 .00879 |
|
Si .375 0 .25 .00793 |
|
O -.03321 .04947 .15363 .01219 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 823.1 K |
|
_database_code_amcsd 0018552 |
|
11.5136 11.5136 11.5136 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .02292 |
|
Al 0 0 0 .00932 |
|
Si .375 0 .25 .00804 |
|
O -.03330 .04901 .15374 .01286 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 873.1 K |
|
_database_code_amcsd 0018553 |
|
11.5195 11.5195 11.5195 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .02419 |
|
Al 0 0 0 .00990 |
|
Si .375 0 .25 .00878 |
|
O -.03325 .04934 .15359 .01371 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 922.9 K |
|
_database_code_amcsd 0018554 |
|
11.5244 11.5244 11.5244 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .02518 |
|
Al 0 0 0 .01042 |
|
Si .375 0 .25 .00940 |
|
O -.03328 .04926 .15366 .01437 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Nakatsuka A, Shimokawa M, Nakayama N, Ohtaka O, Arima H, Okube M, Yoshiasa A |
| |
American Mineralogist 96 (2011) 1593-1605 |
|
Static disorders of atoms and experimental determination of Debye temperature in |
|
pyrope: Low- and high-temperature single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
Note: T = 972.9 K |
|
_database_code_amcsd 0018555 |
|
11.5291 11.5291 11.5291 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Mg .125 0 .25 .02627 |
|
Al 0 0 0 .01077 |
|
Si .375 0 .25 .00985 |
|
O -.03323 .04926 .15366 .01498 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesioferrite |
|
Nakatsuka A, Ueno H, Nakayama N, Mizota T, Maekawa H |
| |
Physics and Chemistry of Minerals 31 (2004) 278-287 |
|
Single-crystal X-ray diffraction study of cation distribution |
|
in MgAl2O4-MgFe2O4 spinel solid solution |
|
Sample: T = 23 C, x = 1.21 |
|
_database_code_amcsd 0008861 |
|
8.2796 8.2796 8.2796 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgA .125 .125 .125 .38 .559 .00204 .00204 .00204 0 0 0 |
|
AlA .125 .125 .125 .09 .559 .00204 .00204 .00204 0 0 0 |
|
FeA .125 .125 .125 .53 .559 .00204 .00204 .00204 0 0 0 |
|
MgB .5 .5 .5 .31 .591 .00215 .00215 .00215 -.00010 -.00010 -.00010 |
|
AlB .5 .5 .5 .35 .591 .00215 .00215 .00215 -.00010 -.00010 -.00010 |
|
FeB .5 .5 .5 .34 .591 .00215 .00215 .00215 -.00010 -.00010 -.00010 |
|
O .2588 .2588 .2588 .919 .00335 .00335 .00335 -.00021 -.00021 -.00021 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Magnesioferrite |
|
Nakatsuka A, Ueno H, Nakayama N, Mizota T, Maekawa H |
| |
Physics and Chemistry of Minerals 31 (2004) 278-287 |
|
Single-crystal X-ray diffraction study of cation distribution |
|
in MgAl2O4-MgFe2O4 spinel solid solution |
|
Sample: T = 23 C, x = 1.53 |
|
_database_code_amcsd 0008862 |
|
8.3252 8.3252 8.3252 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgA .125 .125 .125 .28 .541 .00195 .00195 .00195 0 0 0 |
|
AlA .125 .125 .125 .05 .541 .00195 .00195 .00195 0 0 0 |
|
FeA .125 .125 .125 .66 .541 .00195 .00195 .00195 0 0 0 |
|
MgB .5 .5 .5 .36 .573 .00207 .00207 .00207 -.00010 -.00010 -.00010 |
|
AlB .5 .5 .5 .21 .573 .00207 .00207 .00207 -.00010 -.00010 -.00010 |
|
FeB .5 .5 .5 .43 .573 .00207 .00207 .00207 -.00010 -.00010 -.00010 |
|
O .2578 .2578 .2578 .802 .00289 .00289 .00289 -.00024 -.00024 -.00024 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Magnesioferrite |
|
Nakatsuka A, Ueno H, Nakayama N, Mizota T, Maekawa H |
| |
Physics and Chemistry of Minerals 31 (2004) 278-287 |
|
Single-crystal X-ray diffraction study of cation distribution |
|
in MgAl2O4-MgFe2O4 spinel solid solution |
|
Sample: T = 23 C, x = 1.77 |
|
_database_code_amcsd 0008863 |
|
8.3422 8.3422 8.3422 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgA .125 .125 .125 .19 .563 .00202 .00202 .00202 0 0 0 |
|
FeA .125 .125 .125 .81 .563 .00202 .00202 .00202 0 0 0 |
|
MgB .5 .5 .5 .41 .613 .00220 .00220 .00220 -.00012 -.00012 -.00012 |
|
AlB .5 .5 .5 .11 .613 .00220 .00220 .00220 -.00012 -.00012 -.00012 |
|
FeB .5 .5 .5 .48 .613 .00220 .00220 .00220 -.00012 -.00012 -.00012 |
|
O .2570 .2570 .2570 .794 .00285 .00285 .00285 -.00020 -.00020 -.00020 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnesioferrite |
|
Nakatsuka A, Ueno H, Nakayama N, Mizota T, Maekawa H |
| |
Physics and Chemistry of Minerals 31 (2004) 278-287 |
|
Single-crystal X-ray diffraction study of cation distribution |
|
in MgAl2O4-MgFe2O4 spinel solid solution |
|
Sample: T = 23 C, x = 2.00 |
|
_database_code_amcsd 0008864 |
|
8.3600 8.3600 8.3600 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgA .125 .125 .125 .146 .662 .00237 .00237 .00237 0 0 0 |
|
FeA .125 .125 .125 .854 .662 .00237 .00237 .00237 0 0 0 |
|
MgB .5 .5 .5 .427 .700 .00250 .00250 .00250 -.00013 -.00013 -.00013 |
|
FeB .5 .5 .5 .573 .700 .00250 .00250 .00250 -.00013 -.00013 -.00013 |
|
O .2573 .2573 .2573 .785 .00281 .00281 .00281 -.00002 -.00002 -.00002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
LaAlO3 |
| |
Nakatsuka A, Ohtaka O, Arima H, Nakayama N, Mizota T |
 |
Acta Crystallographica E61 (2005) i148-i150 |
|
Cubic phase of single-crystal LaAlO3 perovskite synthesized at |
|
4.5 GPa and 1273 K |
|
Locality: synthetic |
|
_database_code_amcsd 0010454 |
|
3.7913 3.7913 3.7913 90 90 90 Pm-3m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
La 0 0 0 .004299 .00430 .0043 .0043 0 0 0 |
|
Al .5 .5 .5 .00377 .00380 .0038 .0038 0 0 0 |
|
O 0 .5 .5 .01400 .0027 .0197 .0197 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chabazite-Ca |
|
Nakatsuka A, Okada H, Fujiwara K, Nakayama N, Mizota T |
| |
Microporous and Mesoporous Materials 102 (2007) 188-195 |
|
Crystallographic configurations of water molecules and exchangeable cations in a |
|
hydrated natural CHA-zeolite (chabazite) |
|
Locality: Komuro, Ohhito, Shizuoka Prefecture, Japan |
|
_database_code_amcsd 0017694 |
|
9.3943 9.3943 9.3943 94.369 94.369 94.369 R-3m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .4070 .4070 .4070 .293 6.477 .079 .079 .079 -.015 -.015 -.015 |
|
Na1 .4070 .4070 .4070 .092 6.477 .079 .079 .079 -.015 -.015 -.015 |
|
Ca2 .5831 .5831 .2311 .111 3.84 .040 .040 .064 -.017 .008 .008 |
|
Na2 .5831 .5831 .2311 .035 3.84 .040 .040 .064 -.017 .008 .008 |
|
Ca3 .2089 .2089 .2089 .132 4.64 .061 .061 .061 .022 .022 .022 |
|
Na3 .2089 .2089 .2089 .041 4.64 .061 .061 .061 .022 .022 .022 |
|
Ca4 0 0 0 .052 13.4 .16 .16 .16 -.04 -.04 -.04 |
|
Na4 0 0 0 .016 13.4 .16 .16 .16 -.04 -.04 -.04 |
|
Al .10460 .33312 .87654 .283 .968 .01118 .00953 .01586 .00102 .00117 -.00056 |
|
Si .10460 .33312 .87654 .713 .968 .01118 .00953 .01586 .00102 .00117 -.00056 |
|
O1 .26125 -.26125 0 2.842 .0306 .0306 .0417 -.0029 -.0107 -.0107 |
|
O2 .15197 -.15197 .5 2.245 .0356 .0356 .0149 .0076 .0022 .0022 |
|
O3 .25347 .25347 .89240 2.731 .0227 .0227 .0594 .0084 .0034 .0034 |
|
O4 .02591 .02591 .32385 2.606 .0313 .0313 .0388 .0131 .0057 .0057 |
|
Wat1 .809 .672 .517 .345 25.8 .23 .42 .29 -.24 .06 -.01 |
|
Wat2 .5 .5 . .759 9.96 .102 .133 .133 -.044 -.044 .044 |
|
Wat3 .2538 .2538 .2538 .555 5.83 .070 .070 .070 -.018 -.018 -.018 |
|
Wat4 .311 .311 .561 .418 28.5 .51 .51 .10 -.01 .13 .13 |
|
Wat5 .3643 -.3643 .5 .406 31.3 .42 .42 .34 .36 -.19 -.19 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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