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Katoite |
 |
Lager G A, Marshall W G, Liu Z, Downs R T |
 |
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 0.08 GPa |
|
_database_code_amcsd 0003740 |
|
12.5670 12.5670 12.5670 90 90 90 Ia3d |
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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) |
|
Ca .125 0 .25 .017 |
|
Al 0 0 .5 .009 |
|
O .0287 .0521 .6421 .018 |
|
D .1532 .0908 .7977 .059 .021 .051 .105 -.004 -.015 .020 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 0.80 GPa |
|
_database_code_amcsd 0003741 |
|
12.5163 12.5163 12.5163 90 90 90 Ia3d |
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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) |
|
Ca .125 0 .25 .023 |
|
Al 0 0 .5 .009 |
|
O .0290 .0519 .6420 .021 |
|
D .1532 .0902 .7991 .062 .025 .058 .102 -.008 -.021 .020 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 1.72 GPa |
|
_database_code_amcsd 0003742 |
|
12.4557 12.4557 12.4557 90 90 90 Ia3d |
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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) |
|
Ca .125 0 .25 .026 |
|
Al 0 0 .5 .008 |
|
O .0294 .0523 .6421 .023 |
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D .1535 .0893 .7997 .068 .033 .060 .110 -.013 -.017 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 2.98 GPa |
|
_database_code_amcsd 0003743 |
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12.3783 12.3783 12.3783 90 90 90 Ia3d |
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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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Ca .125 0 .25 .027 |
|
Al 0 0 .5 .011 |
|
O .0296 .0517 .6419 .0184 |
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D .1528 .0881 .8001 .070 .036 .067 .107 -.020 -.020 .033 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 4.05 GPa |
|
_database_code_amcsd 0003744 |
|
12.3165 12.3165 12.3165 90 90 90 Ia3d |
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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) |
|
Ca .125 0 .25 .027 |
|
Al 0 0 .5 .014 |
|
O .0299 .0521 .6426 .0181 |
|
D .1525 .0876 .8012 .075 .034 .068 .122 -.023 -.022 .031 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 5.40 GPa |
|
_database_code_amcsd 0003745 |
|
12.2441 12.2441 12.2441 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .029 |
|
Al 0 0 .5 .011 |
|
O .0301 .0534 .6423 .016 |
|
D .1516 .0875 .8009 .077 .041 .069 .124 -.030 -.023 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 6.65 GPa |
|
_database_code_amcsd 0003746 |
|
12.1812 12.1812 12.1812 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .029 |
|
Al 0 0 .5 .015 |
|
O .0311 .0522 .6437 .021 |
|
D .1516 .0876 .8034 .088 .041 .088 .133 -.035 -.024 .040 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 7.55 GPa |
|
_database_code_amcsd 0003747 |
|
12.1388 12.1388 12.1388 90 90 90 Ia3d |
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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) |
|
Ca .125 0 .25 .026 |
|
Al 0 0 .5 .011 |
|
O .0314 .0515 .6445 .018 |
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D .1514 .0873 .8038 .087 .039 .090 .132 -.035 -.023 .050 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 8.56 GPa |
|
_database_code_amcsd 0003748 |
|
12.0926 12.0926 12.0926 90 90 90 Ia3d |
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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) |
|
Ca .125 0 .25 .029 |
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Al 0 0 .5 .017 |
|
O .0312 .0525 .6432 .018 |
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D .1529 .0853 .8030 .093 .060 .091 .129 -.046 -.037 .057 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Marshall W G, Liu Z, Downs R T |
|
American Mineralogist 90 (2005) 639-644 |
|
Re-examination of the hydrogarnet structure at high pressure |
|
using neutron powder diffraction and infrared spectroscopy |
|
Sample: P = 9.42 GPa |
|
_database_code_amcsd 0003749 |
|
12.0549 12.0549 12.0549 90 90 90 Ia3d |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .125 0 .25 .023 |
|
Al 0 0 .5 .020 |
|
O .0316 .0525 .6439 .019 |
|
D .1528 .0859 .8037 .089 .059 .102 .107 -.054 -.041 .069 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Superhydrous Phase B |
| |
Koch-Muller M, Dera P, Fei Y, Hellwig H, Liu Z, Van Orman J, Wirth R |
| |
Physics and Chemistry of Minerals 32 (2005) 349-361 |
|
Polymorphic phase transition in Superhydrous Phase B |
|
Sample: MKM0105 |
|
Note: z(O6) corrected by authors |
|
_database_code_amcsd 0008972 |
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14.024 5.109 8.733 90 90 90 Pnn2 |
|
atom x y z |
|
Mg1 .1731 .3279 .0053 |
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Mg2A .1775 .8358 .1752 |
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Mg2B .3240 .3461 .3242 |
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Mg3A 0 .5000 .8286 |
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Mg3B 0 .5000 .1870 |
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Mg4A 0 0 .6625 |
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Mg4B 0 0 .3455 |
|
Si1 0 0 .0077 |
|
Si2 .3766 .0141 .0051 |
|
O1 .4153 .7088 .9936 |
|
O2 .0783 .6931 .0050 |
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O3A .2495 .0220 .3451 |
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O3B .2552 .5120 .1620 |
|
O4A .0760 .1440 .1531 |
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O4B .4298 .6470 .3619 |
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O5A .4145 .1530 .1599 |
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O5B .0889 .6850 .3479 |
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O6 .2598 .0048 .0070 |
|
H1 .3 .6 .1 |
|
H2 .27 .18 .45 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Superhydrous Phase B |
| |
Koch-Muller M, Dera P, Fei Y, Hellwig H, Liu Z, Van Orman J, Wirth R |
| |
Physics and Chemistry of Minerals 32 (2005) 349-361 |
|
Polymorphic phase transition in Superhydrous Phase B |
|
Sample: JIM252 |
|
_database_code_amcsd 0008973 |
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13.991 5.097 8.715 90 90 90 Pnnm |
|
atom x y z occ |
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Mg1 .1729 .3301 0 .82 |
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Ni1 .1729 .3301 0 .18 |
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Mg2 .1758 .8410 .1756 .82 |
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Ni2 .1758 .8410 .1756 .18 |
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Mg3 0 0 .3413 .82 |
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Ni3 0 0 .3413 .18 |
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Mg4 0 .5000 .1776 .82 |
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Ni4 0 .5000 .1776 .18 |
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Si1 0 0 0 |
|
Si2 .3765 .0144 0 |
|
O1 .2519 .5149 .1579 |
|
O2 .4152 .7103 0 |
|
O3 .0787 .6993 0 |
|
O4 .0731 .1428 .1452 |
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O5 .4134 .1672 .1555 |
|
O6 .2577 .0051 0 |
|
D1 .3 .6 .1 .8 |
|
H1 .3 .6 .1 .2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gysinite-(Nd) |
|
Feng W J, Zhou G P, Liu Z B, Xu Y |
 |
Acta Crystallographica E63 (2007) i174-i174 |
|
Nd(CO3)(OH) from single-crystal data |
|
Locality: synthetic |
|
_database_code_amcsd 0010477 |
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7.231 4.964 8.489 90 90 90 Pnma |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Nd .35584 .25 .83332 .00774 .0073 .0066 .0093 0 .00035 0 |
|
C .1960 -.25 .6793 .0074 .007 .006 .009 0 .0028 0 |
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O1 .1525 -.0258 .6121 .0095 .0106 .0075 .0103 .0010 .0005 .0007 |
|
O2 .0386 .25 .8949 .0144 .010 .024 .0089 0 .0002 0 |
|
O3 .2941 -.25 .8032 .0141 .021 .008 .0140 0 -.0064 0 |
|
H 0 .154 .970 .5 .017 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Boron |
| |
Oganov A R, Chen J, Gatti C, Ma Y, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych O O, Solozhenko V L |
| |
Nature 457 (2009) 863-867 |
|
Ionic high-pressure form of elemental boron |
|
Note: theoretical calculation |
|
_database_code_amcsd 0014681 |
|
5.054 5.620 6.987 90 90 90 Pnnm |
|
atom x y z |
|
B1 .1702 .5206 0 |
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B2 .1606 .2810 .3743 |
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B3 .3472 .0924 .2093 |
|
B4 .3520 .2711 0 |
|
B5 .1644 .0080 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hanjiangite |
| |
Liu J, Li G, Mao Q, Wu S, Liu Z, Su S, Xiong M, Yu X |
| |
American Mineralogist 97 (2012) 281-290 |
|
Hanjiangite, a new barium-vanadium phyllosilicate carbonate mineral, |
|
from the Shiti barium deposit in the Dabashan region, China |
|
Note: data is taken from the deposited cif, which unfortunately does not agree |
|
with the published tables. |
|
Locality: Southern Shaanxi, China |
|
_database_code_amcsd 0018777 |
|
5.2050 9.033 32.077 90 93.49 90 C2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba1 .9632 .53413 .41571 .0117 .0113 .0000 .0233 -.0028 -.0020 -.0013 |
|
Ba2 .5257 .2287 .08456 .0356 .0174 .0445 .0450 .0017 .0027 -.0009 |
|
Ca1 .5 .3635 .5 .016 .033 .005 .010 0 0 0 |
|
Ca2 -.5 .5642 0 .0170 .019 .015 .018 0 .003 0 |
|
V1 .7418 .0512 .25007 .623 .012 .010 .010 .015 .0000 .0000 .0000 |
|
Al1 .7418 .0512 .25007 .38 .012 .010 .010 .015 .0000 .0000 .0000 |
|
V2 .2403 .2150 .25020 .700 .0145 .0064 .011 .026 -.0011 .0002 -.0044 |
|
Al2 .2403 .2150 .25020 .30 .0145 .0064 .011 .026 -.0011 .0002 -.0044 |
|
Si1 .4347 -.2929 .3356 .014 .013 .020 .009 .000 .000 .001 |
|
Si2 .9266 -.1185 .3360 .50 .0142 .0052 .007 .031 -.0042 .0019 .0013 |
|
Al3 .9266 -.1185 .3360 .50 .0142 .0052 .007 .031 -.0042 .0019 .0013 |
|
Si3 .0353 .0588 .1647 .50 .0142 .0052 .007 .031 -.0042 .0019 .0013 |
|
Al4 .0353 .0588 .1647 .50 .0142 .0052 .007 .031 -.0042 .0019 .0013 |
|
Si4 .5509 -.1093 .1648 .98 .014 .007 .021 .015 .000 -.002 -.003 |
|
Al4 .5509 -.1093 .1648 .02 .014 .007 .021 .015 .000 -.002 -.003 |
|
O1 .221 -.174 .3513 .023 .008 .023 .035 -.001 -.007 .002 |
|
O2 .724 -.239 .3562 .020 .014 .024 .021 -.013 -.011 .011 |
|
O3 .886 .042 .3570 .019 .017 .018 .022 -.003 .004 -.004 |
|
O4 .880 -.116 .2845 .0153 .0091 .014 .023 -.0030 .0002 .0009 |
|
OH5 .432 .0691 .2829 .0153 .0091 .014 .023 -.0030 .0002 .0009 |
|
O6 .938 .198 .2844 .0153 .0091 .014 .023 -.0030 .0002 .0009 |
|
OH7 .544 .210 .2176 .0153 .0091 .014 .023 -.0030 .0002 .0009 |
|
O8 .038 .0704 .2164 .0153 .0091 .014 .023 -.0030 .0002 .0009 |
|
O9 .599 -.118 .2153 .0153 .0091 .014 .023 -.0030 .0002 .0009 |
|
O10 .088 .223 .1445 .025 .022 .016 .037 -.005 .003 .011 |
|
O11 .761 -.004 .1437 .024 .008 .025 .038 .000 -.003 -.013 |
|
O12 .259 -.055 .1494 .027 .013 .023 .045 .008 0 -.016 |
|
O13 .015 .256 .0481 .044 .019 .027 .082 -.005 -.012 .015 |
|
O14 -.194 .468 .0517 .035 .013 .034 .056 -.009 -.010 .004 |
|
O15 .238 .458 .0483 .035 .018 .029 .057 -.002 .002 0 |
|
O16 .481 .5568 .4501 .022 .025 .011 .029 -.009 .004 .004 |
|
O17 .270 .773 .4493 .021 .017 .018 .028 -.006 -.002 -.014 |
|
O18 .689 .769 .4496 .024 .025 .011 .036 -.009 .012 -.006 |
|
F19 .5 .194 0 .6 .041 .073 .012 .039 0 .007 0 |
|
F20 0 .505 .5 .72 .041 .040 .063 .018 0 -.006 0 |
|
C1 .475 .704 .4516 .024 .020 .017 .035 -.004 -.001 .003 |
|
C2 .013 .396 .0502 .024 .020 .017 .035 -.004 -.001 .003 |
|
|
| 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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