|
Pumpellyite-(Al) |
| |
Yoshiasa A, Matsumoto T |
 |
American Mineralogist 70 (1985) 1011-1019 |
|
Crystal structure refinement and crystal chemistry of pumpellyite |
|
_database_code_amcsd 0000999 |
|
8.812 5.895 19.116 90 97.41 90 A2/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .25033 .5 .33962 .00221 .00591 .00031 .00000 .00028 .00000 |
|
Ca2 .19044 .5 .15453 .00558 .00380 .00034 .00000 -.00009 .00000 |
|
AlM2 .5 .25 .25 .8 .00289 .00479 .00055 .00012 .00032 .00004 |
|
FeM2 .5 .25 .25 .2 .00289 .00479 .00055 .00012 .00032 .00004 |
|
AlM1 .25469 .24585 .49589 .00165 .00315 .00033 .00008 .00022 -.00004 |
|
Si1 .05055 0 .08966 .00150 .00418 .00034 .00000 .00011 .00000 |
|
Si2 .16539 0 .24764 .00209 .00401 .00038 .00000 -.00003 .00000 |
|
Si3 .46524 0 .40323 .00156 .00432 .00029 .00000 .00016 .00000 |
|
O1 .13767 .22615 .07086 .00253 .00450 .00055 -.00044 .00038 .00002 |
|
O2 .26532 .23090 .24597 .00381 .00498 .00059 -.00015 -.00004 .00008 |
|
O3 .36694 .22415 .41795 .00283 .00522 .00056 .00112 .00051 .00013 |
|
O4 .13068 .5 .44515 .00201 .00500 .00053 .00000 .00005 .00000 |
|
O5 .13328 0 .45815 .00193 .00596 .00065 .00000 .00009 .00000 |
|
O6 .36919 .5 .04487 .00205 .00453 .00053 .00000 -.00010 .00000 |
|
O7 .36712 0 .03267 .00179 .00610 .00071 .00000 -.00004 .00000 |
|
O8 .03611 0 .17546 .00203 .01072 .00029 .00000 .00006 .00000 |
|
O9 .47856 .5 .17585 .00242 .01330 .00048 .00000 .00033 .00000 |
|
O10 .06645 0 .31367 .00354 .01772 .00053 .00000 .00022 .00000 |
|
O11 .50216 .5 .31488 .00281 .01128 .00057 .00000 .00040 .00000 |
|
H5 .069 0 .466 1.1 |
|
H7 .444 0 .045 .3 |
|
H10 .092 0 .343 5.4 |
|
H11 .443 0 .155 3.0 |
|
|
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|
| |
|
Vesuvianite |
 |
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #1 from Sauland |
|
_database_code_amcsd 0001537 |
|
15.517 15.517 11.781 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 .75 .25 .25 |
|
Ca2 -.1891 .0443 .3795 |
|
Ca3 -.1015 -.1802 .8882 |
|
CaC .75 .75 .1428 .5 |
|
CuB .75 .75 .0543 .26 |
|
MgB .75 .75 .0543 .24 |
|
Mg -.1124 .1211 .1265 .14 |
|
Al -.1124 .1211 .1265 .86 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1810 .0406 .8709 |
|
Si3 -.0831 -.1508 .3648 |
|
O1 -.2189 .1726 .0858 |
|
O2 -.1168 .1593 .2784 |
|
O3 -.0489 .2215 .0767 |
|
O4 -.0619 .1065 .4707 |
|
O5 -.1701 .0153 .1780 |
|
O6 -.1189 -.2716 .0586 |
|
O7 .0561 .1733 .3212 |
|
O8 -.0606 -.0908 .0663 |
|
O9 -.1447 -.1447 .25 |
|
OH10 .75 .75 .8676 .42 |
|
F10 .75 .75 .8676 .58 |
|
OH11 -.0046 .0625 .1362 .47 |
|
F11 -.0046 .0625 .1362 .53 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Vesuvianite |
|
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #2 from Sanpo |
|
_database_code_amcsd 0001538 |
|
15.606 15.606 11.825 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 -.25 .25 .25 |
|
Ca2 -.1890 .0437 .3795 |
|
Ca3 -.0986 -.1785 .8855 |
|
CaC .75 .75 .1355 .5 |
|
FeB .75 .75 .0564 .5 |
|
Al -.1118 .1205 .1270 .81 |
|
Fe -.1118 .1205 .1270 .19 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1808 .0402 .8715 |
|
Si3 -.0830 -.1507 .3643 |
|
O1 -.2207 .1727 .0854 |
|
O2 -.1169 .1602 .2801 |
|
O3 -.0487 .2224 .0755 |
|
O4 -.0614 .1060 .4699 |
|
O5 -.1705 .0145 .1794 |
|
O6 -.1180 -.2712 .0598 |
|
O7 .0561 .1745 .3221 |
|
O8 -.0609 -.0904 .0666 |
|
O9 -.1443 -.1443 .25 |
|
F10 .75 .75 .8515 |
|
OH11 -.0040 .0618 .1357 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #3 from Jinmu |
|
_database_code_amcsd 0001539 |
|
15.583 15.583 11.801 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 -.25 .25 .25 |
|
Ca2 -.1893 .0441 .3795 |
|
Ca3 -.1003 -.1796 .8884 |
|
CaC .75 .75 .1410 .5 |
|
FeB .75 .75 .0555 .5 |
|
Al -.1123 .1209 .1267 .87 |
|
Fe -.1123 .1209 .1267 .13 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1806 .0407 .8711 |
|
Si3 -.0827 -.1506 .3645 |
|
O1 -.2200 .1728 .0862 |
|
O2 -.1175 .1598 .2792 |
|
O3 -.0481 .2219 .0762 |
|
O4 -.0619 .1064 .4699 |
|
O5 -.1703 .0150 .1794 |
|
O6 -.1179 -.2720 .0583 |
|
O7 .0557 .1726 .3206 |
|
O8 -.0608 -.0906 .0664 |
|
O9 -.1447 -.1447 .25 |
|
OH10 .75 .75 .8625 .09 |
|
F10 .75 .75 .8625 .91 |
|
OH11 -.0035 .0616 .1360 .46 |
|
F11 -.0035 .0616 .1360 .54 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Ohkawa M, Yoshiasa A, Takeno S |
|
American Mineralogist 77 (1992) 945-953 |
|
Crystal chemistry of vesuvianite: Site preferences of square-pyramidal |
|
coordinated sites |
|
sample #4 from Chichibu |
|
_database_code_amcsd 0001540 |
|
15.546 15.546 11.828 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ |
|
Ca1 -.25 .25 .25 |
|
Ca2 -.1892 .0449 .3794 |
|
Ca3 -.1013 -.1821 .8907 |
|
CaC .75 .75 .1494 .5 |
|
MgB .75 .75 .0365 .26 |
|
FeB .75 .75 .0365 .24 |
|
Al -.1123 .1211 .1258 .97 |
|
Fe -.1123 .1211 .1258 .03 |
|
AlA 0 0 0 |
|
Si1 .75 .25 0 |
|
Si2 -.1807 .0417 .8714 |
|
Si3 -.0839 -.1507 .3645 |
|
O1 -.2205 .1727 .0848 |
|
O2 -.1173 .1603 .2797 |
|
O3 -.0472 .2225 .0755 |
|
O4 -.0614 .1056 .4696 |
|
O5 -.1710 .0133 .1778 |
|
O6 -.1220 -.2734 .0573 |
|
O7 .0551 .1705 .3205 |
|
O8 -.0604 -.0909 .0671 |
|
O9 -.1447 -.1447 .25 |
|
OH10 .75 .75 .8657 |
|
OH11 -.0035 .0609 .1363 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
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 |
|
AlY1 .5 0 .5 .18 .006 .004 .003 .001 -.001 0 |
|
CrY1 .5 0 .5 .14 .006 .004 .003 .001 -.001 0 |
|
MgY2 .5 0 0 .34 .004 .005 .006 -.001 -.001 .003 |
|
SiY2 .5 0 0 .34 .004 .005 .006 -.001 -.001 .003 |
|
AlY2 .5 0 0 .18 .004 .005 .006 -.001 -.001 .003 |
|
CrY2 .5 0 0 .14 .004 .005 .006 -.001 -.001 .003 |
|
O1 .0331 .0503 .6547 .007 .014 .009 -.001 -.004 .006 |
|
O2 .0326 -.0510 .8454 .006 .017 .021 -.003 .006 .012 |
|
O3 .2173 .0955 .8000 .006 .010 .019 -.002 .000 -.007 |
|
O4 .2172 -.0961 .7000 .007 .013 .014 -.001 .002 -.001 |
|
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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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 = .05 |
|
_database_code_amcsd 0002255 |
|
11.4666 11.4666 11.4666 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
MgX .125 0 .25 .86 |
|
MgY 0 0 0 .025 .38 |
|
AlY 0 0 0 .950 .38 |
|
SiY 0 0 0 .025 .38 |
|
SiZ .375 0 .25 .36 |
|
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 |
|
Sample: x = .13 |
|
_database_code_amcsd 0002256 |
|
11.4755 11.4755 11.4755 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
MgX .125 0 .25 .89 |
|
MgY 0 0 0 .065 .37 |
|
AlY 0 0 0 .870 .37 |
|
SiY 0 0 0 .065 .37 |
|
SiZ .375 0 .25 .41 |
|
O -.03275 .05012 .15370 .58 |
|
|
| 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 = .24 |
|
_database_code_amcsd 0002257 |
|
11.4915 11.4915 11.4915 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
MgX .125 0 .25 .80 |
|
MgY 0 0 0 .119 .48 |
|
AlY 0 0 0 .762 .48 |
|
SiY 0 0 0 .119 .48 |
|
SiZ .375 0 .25 .50 |
|
O -.03306 .05050 .15407 .72 |
|
|
| 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 = .38 |
|
_database_code_amcsd 0002258 |
|
11.4833 11.4833 11.4833 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
MgX .125 0 .25 1.21 |
|
MgY 0 0 0 .187 .26 |
|
AlY 0 0 0 .626 .26 |
|
SiY 0 0 0 .187 .26 |
|
SiZ .375 0 .25 .50 |
|
O -.03278 .05022 .15422 .82 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
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 |
|
11.4876 11.4876 11.4876 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
MgX .125 0 .25 1.07 |
|
MgY 0 0 0 .260 .47 |
|
AlY 0 0 0 .480 .47 |
|
SiY 0 0 0 .260 .47 |
|
SiZ .375 0 .25 .53 |
|
O -.03281 .05034 .15414 .86 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
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 |
|
11.4891 11.4891 11.4891 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
MgX .125 0 .25 1.46 |
|
MgY 0 0 0 .320 .33 |
|
AlY 0 0 0 .360 .33 |
|
SiY 0 0 0 .320 .33 |
|
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 |
|
11.4833 11.4833 11.4833 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso |
|
MgX1 0 .25 .125 1.21 |
|
MgX2 .12495 0 .25 1.21 |
|
MgY 0 0 0 .187 .26 |
|
AlY 0 0 0 .626 .26 |
|
SiY 0 0 0 .187 .26 |
|
SiZ1 0 .25 .375 .50 |
|
SiZ2 .37505 0 .25 .51 |
|
O1 -.03273 .05009 .15398 .81 |
|
O2 .15438 -.03268 .05053 .83 |
|
O3 .05005 .15430 -.03292 .82 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
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 |
|
atom x y z occ Biso |
|
MgX1 0 .25 .125 1.07 |
|
MgX2 .12502 0 .25 1.06 |
|
MgY 0 0 0 .260 .47 |
|
AlY 0 0 0 .480 .47 |
|
SiY 0 0 0 .260 .47 |
|
SiZ1 0 .25 .375 .54 |
|
SiZ2 .37505 0 .25 .52 |
|
O1 -.03272 .05022 .15410 .84 |
|
O2 .15435 -.03282 .05052 .89 |
|
O3 .05029 .15399 -.03288 .83 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
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 |
|
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 |
|
MgX2 .12494 0 .25 1.46 |
|
MgY 0 0 0 .320 .33 |
|
AlY 0 0 0 .360 .33 |
|
SiY 0 0 0 .320 .33 |
|
SiZ1 0 .25 .375 .57 |
|
SiZ2 .37500 0 .25 .59 |
|
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 |
|
Crystal structure of single-crystal CaGeO3 tetragonal garnet synthesized at 3 GPa and 1000 C |
|
_database_code_amcsd 0003772 |
|
12.535 12.535 12.370 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
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 |
|
CaY1 .5 0 .5 .420 .0040 .0055 .0065 .0001 .0004 0 |
|
GeY2 .5 0 0 .288 .0025 .0034 .0050 .0001 .0002 -.0005 |
|
GeZ1 .5 .25 .375 .319 .0043 .0043 .0035 0 0 0 |
|
GeZ2 .5 .25 .875 .381 .0044 .0044 .0057 0 0 0 |
|
GeZ3 .62647 .01509 .75723 .263 .0024 .0028 .0048 -.0001 .0002 -.0003 |
|
O1 .53087 .06623 .67127 .482 .0046 .0067 .0071 .0023 -.0009 -.0002 |
|
O2 .54303 -.04195 .86141 .407 .0041 .0061 .0053 -.0019 .0012 -.0016 |
|
O3 .72260 .11082 .80554 .288 .0029 .0007 .0073 .0009 .0004 .0019 |
|
O4 .71030 -.07756 .69968 .503 .0057 .0041 .0094 .0033 .0012 -.0010 |
|
O5 .43278 .16676 .46628 .426 .0032 .0055 .0075 -.0020 -.0006 .0012 |
|
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 |
|
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 |
|
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 |
|
CaY1 0 0 .5 .420 .0040 .0055 .0065 .0001 .0004 0 |
|
GeY2 0 0 0 .288 .0025 .0034 .0050 .0001 .0002 -.0005 |
|
GeZ1 0 .25 .375 .319 .0043 .0043 .0035 0 0 0 |
|
GeZ2 0 .25 .875 .381 .0044 .0044 .0057 0 0 0 |
|
GeZ3 .12647 .01509 .75723 .263 .0024 .0028 .0048 -.0001 .0002 -.0003 |
|
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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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = .0001 GPa |
|
_database_code_amcsd 0004129 |
|
4.7781 4.9305 6.8990 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5141 .5560 .25 .47 .0058 .0052 .0069 .0006 .0000 .0000 |
|
Si .5 0 .5 .27 .0035 .0034 .0032 -.0004 -.0003 -.0001 |
|
O1 .1018 .4665 .25 .31 .0037 .0037 .0045 .0000 .0000 .0000 |
|
O2 .1962 .2013 .5526 .38 .0047 .0050 .0048 .0004 .0006 .0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 7.8 GPa |
|
_database_code_amcsd 0004130 |
|
4.722 4.880 6.825 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5152 .5585 .25 .43 .0047 .0039 .0078 .0009 .0000 .0000 |
|
Si .5 0 .5 .21 .0017 .0036 .0030 .0001 .0001 -.0007 |
|
O1 .1040 .4646 .25 .25 .0032 .0032 .0032 .0000 .0000 .0000 |
|
O2 .1926 .2012 .5531 .28 .0035 .0035 .0035 .0000 .0000 .0000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 10.0 GPa |
|
_database_code_amcsd 0004131 |
|
4.7148 4.8741 6.8051 90 90 90 Pbnm |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .5153 .5582 .25 .36 .0033 .0041 .0063 .0005 .0000 .0000 |
|
Si .5 0 .5 .24 .0019 .0040 .0031 .0002 .0007 -.0001 |
|
O1 .1034 .4655 .25 .29 .0035 .0047 .0028 .0017 .0000 .0000 |
|
O2 .1945 .2000 .5533 .30 .0047 .0030 .0037 -.0002 -.0002 .0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
MgSiO3 |
| |
Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
|
American Mineralogist 91 (2006) 533-536 |
|
Reinvestigation of the MgSiO3 perovskite structure at high pressure |
|
Locality: synthetic |
|
Sample: P = 15.0 GPa |
|
_database_code_amcsd 0004132 |
|
4.701 4.870 6.782 90 90 90 Pbnm |
|
atom x y z Biso |
|
Mg .5196 .5590 .25 .38 |
|
Si .5 0 .5 .27 |
|
O1 .1046 .4679 .25 .41 |
|
O2 .1933 .2003 .5536 .39 |
|
|
| 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, |
|
Nakatsuka A, Ohtaka O |
| |
American Mineralogist 93 (2008) 1148-1152 |
|
Single-crystal X-ray diffraction study of CaIrO3 |
|
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 |
|
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 |
|
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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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 = 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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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 = 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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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 = 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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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 = 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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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 = 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)
Download CIF data (View Text File)
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)
Download CIF data (View Text File)
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)
Download CIF data (View Text File)
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 = 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)
Download CIF data (View Text File)
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 = 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)
Download CIF data (View Text File)
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 = 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)
Download CIF data (View Text File)
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 = 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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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 = 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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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 = 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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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 = 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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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 = 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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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 = 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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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 = 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)
Download CIF data (View Text File)
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 = 972.9 K |
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_database_code_amcsd 0018555 |
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11.5291 11.5291 11.5291 90 90 90 Ia-3d |
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atom x y z Uiso |
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Mg .125 0 .25 .02627 |
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Al 0 0 0 .01077 |
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Si .375 0 .25 .00985 |
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O -.03323 .04926 .15366 .01498 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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LiMnVO4 |
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Sugahara M, Yoshiasa A, Yamanaka T, Takei H |
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Acta Crystallographica E59 (2003) i161-i163 |
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LiMnVO4 |
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_database_code_amcsd 0010414 |
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5.7640 8.7418 6.3629 90 90 90 Cmcm |
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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) |
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Li 0 .6637 .25 .0241 .033 .0183 .021 0 0 0 |
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Mn 0 0 0 .00856 .00905 .00916 .00747 0 0 .00023 |
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V 0 .35663 .25 .00709 .00621 .00740 .00766 0 0 0 |
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O1 .24050 .47975 .2500 .01086 .0097 .0122 .0107 -.0030 0 0 |
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O2 0 .24600 .03228 .01164 .0133 .0109 .0107 0 0 -.0023 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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Conichalcite |
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Sakai S, Yoshiasa A, Sugiyama K, Miyawaki R |
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Journal of Mineralogical and Petrological Sciences 104 (2009) 125-131 |
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Crystal structure and chemistry of conichalcite, CaCu(AsO4)(OH) |
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Locality: Higgins mine, Arizona, USA |
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_database_code_amcsd 0018380 |
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7.3849 5.8379 9.1937 90 90 90 P2_12_12_1 |
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atom x y z occ Uiso |
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Ca .1168 .2706 .4258 .0082 |
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Cu .0050 -.0004 .7494 .96 .0093 |
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Mg .0050 -.0004 .7494 .04 .0093 |
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As .3681 -.2350 .5802 .0081 |
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O1 .1884 -.255 .6983 .011 |
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O2 .541 -.167 .6912 .016 |
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O3 .387 .514 .4908 .015 |
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O4 .355 -.007 .4697 .012 |
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O5 .139 .254 .6814 .010 |
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H .25 .26 .72 .03 |
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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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Conichalcite |
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Sakai S, Yoshiasa A, Sugiyama K, Miyawaki R |
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Journal of Mineralogical and Petrological Sciences 104 (2009) 125-131 |
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Crystal structure and chemistry of conichalcite, CaCu(AsO4)(OH) |
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Locality: Gozaisho mine, Fukushima, Japan |
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_database_code_amcsd 0018381 |
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7.429 5.852 9.215 90 90 90 P2_12_12_1 |
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atom x y z occ Uiso |
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Ca .1169 .2700 .4253 .0123 |
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Cu .0049 -.0014 .7490 .87 .0167 |
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Mg .0049 -.0014 .7490 .13 .0167 |
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As .3679 -.2355 .5791 .0167 |
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O1 .1895 -.255 .6957 .017 |
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O2 .538 -.171 .690 .025 |
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O3 .387 .515 .488 .022 |
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O4 .355 -.008 .467 .020 |
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O5 .137 .255 .681 .020 |
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H .23 .21 .70 .02 |
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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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