|
Brucite |
 |
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
 |
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 0.4 GPa |
|
_database_code_amcsd 0001637 |
|
3.1382 3.1382 4.713 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .005 |
|
O 1/3 2/3 .214 .005 |
|
D .367 .734 .412 .333 .017 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 1.9 GPa |
|
_database_code_amcsd 0001638 |
|
3.1167 3.1167 4.630 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .007 |
|
O 1/3 2/3 .219 .007 |
|
D .373 .746 .417 .333 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 5.4 GPa |
|
_database_code_amcsd 0001639 |
|
3.0728 3.0728 4.496 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .010 |
|
O 1/3 2/3 .229 .010 |
|
D .389 .778 .435 .333 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 9.3 GPa |
|
_database_code_amcsd 0001640 |
|
3.0365 3.0365 4.403 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .010 |
|
O 1/3 2/3 .232 .010 |
|
D .402 .804 .449 .333 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Von Dreele R B |
|
American Mineralogist 81 (1996) 1097-1104 |
|
Neutron powder diffraction study of hydrogarnet to 9.0 GPa |
|
P = 0.0001 GPa |
|
_database_code_amcsd 0001827 |
|
12.5695 12.5695 12.5695 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Ca .125 0 .25 .006 |
|
Al 0 0 .5 .016 |
|
H .1517 .0919 .7939 .031 |
|
O .0278 .0525 .6392 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Von Dreele R B |
|
American Mineralogist 81 (1996) 1097-1104 |
|
Neutron powder diffraction study of hydrogarnet to 9.0 GPa |
|
P = 0.78 GPa |
|
_database_code_amcsd 0001828 |
|
12.5130 12.5130 12.5130 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Ca .125 0 .25 .007 |
|
Al 0 0 .5 .0006 |
|
H .1531 .0923 .7934 .029 |
|
O .0282 .0525 .6392 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Von Dreele R B |
|
American Mineralogist 81 (1996) 1097-1104 |
|
Neutron powder diffraction study of hydrogarnet to 9.0 GPa |
|
P = 3.6 GPa |
|
_database_code_amcsd 0001829 |
|
12.320 12.320 12.320 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Ca .125 0 .25 .003 |
|
Al 0 0 .5 .009 |
|
H .1533 .0873 .7946 .037 |
|
O .0301 .0533 .6398 .008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Von Dreele R B |
|
American Mineralogist 81 (1996) 1097-1104 |
|
Neutron powder diffraction study of hydrogarnet to 9.0 GPa |
|
P = 6.1 GPa |
|
_database_code_amcsd 0001830 |
|
12.163 12.163 12.163 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Ca .125 0 .25 .0001 |
|
Al 0 0 .5 .006 |
|
H .1550 .0828 .7927 .042 |
|
O .0306 .0550 .6405 .004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Von Dreele R B |
|
American Mineralogist 81 (1996) 1097-1104 |
|
Neutron powder diffraction study of hydrogarnet to 9.0 GPa |
|
P = 7.9 GPa |
|
_database_code_amcsd 0001831 |
|
12.077 12.077 12.077 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Ca .125 0 .25 .0001 |
|
Al 0 0 .5 .020 |
|
H .1580 .0820 .7940 .029 |
|
O .0306 .0561 .6401 .004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Katoite |
|
Lager G A, Von Dreele R B |
|
American Mineralogist 81 (1996) 1097-1104 |
|
Neutron powder diffraction study of hydrogarnet to 9.0 GPa |
|
P = 9.0 GPa |
|
_database_code_amcsd 0001832 |
|
12.024 12.024 12.024 90 90 90 Ia-3d |
|
atom x y z Uiso |
|
Ca .125 0 .25 .0005 |
|
Al 0 0 .5 .031 |
|
H .1630 .0870 .7950 .026 |
|
O .0297 .0559 .6404 .005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Akaganeite |
|
Post J E, Heaney P J, Von Dreele R B, Hanson J C |
|
American Mineralogist 88 (2003) 782-788 |
|
Neutron and temperature-resolved synchrotron X-ray powder diffraction |
|
study of akaganeite |
|
_database_code_amcsd 0003079 |
|
10.587 3.0311 10.515 90 90.03 90 I2/m |
|
atom x y z occ Uiso |
|
Fe1 .8544 0 .3424 .0167 |
|
Fe2 .3452 0 .1450 .0167 |
|
O1 .663 0 .2883 .0122 |
|
O2 .662 0 .0429 .0122 |
|
O3 .2946 0 .3351 .0122 |
|
O4 .0374 0 .325 .0122 |
|
Cl 0 .132 0 .42 .075 |
|
H1 .367 .098 .626 .5 .009 |
|
H2 .348 .056 .405 .5 .009 |
|
H3 -.105 0 .122 .32 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Priderite |
|
Post J E, Von Dreele R B, Buseck P R |
 |
Acta Crystallographica B38 (1982) 1056-1065 |
|
Symmetry and cation displacements in hollandites: |
|
structure refinements of hollandite, cryptomelane and priderite |
|
Locality: West Kimberley, Australia |
|
Note: Anisotropic displacement factors from ICSD |
|
_database_code_amcsd 0009757 |
|
10.139 10.139 2.9664 90 90 90 I4/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 .03 .33 .026 .0214 .0214 .036 0 0 0 |
|
Ba 0 0 .18 .05 .024 .013 .013 .076 0 0 0 |
|
Na 0 0 .5 .02 .01 |
|
Ti4+ .85138 .33235 0 .84 .0076 .0078 .0099 .0059 0 0 -.0017 |
|
Fe3+ .85138 .33235 0 .13 .0076 .0078 .0099 .0059 0 0 -.0017 |
|
Mg .85138 .33235 0 .03 .0076 .0078 .0099 .0059 0 0 -.0017 |
|
O1 .65498 .29604 0 .0062 .0059 .0064 .0063 0 0 -.0001 |
|
O2 .04076 .33441 0 .0068 .0046 .0104 .0067 0 0 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cryptomelane |
|
Post J E, Von Dreele R B, Buseck P R |
|
Acta Crystallographica B38 (1982) 1056-1065 |
|
Symmetry and cation displacements in hollandites: |
|
structure refinements of hollandite, cryptomelane and priderite |
|
Locality: Chindwara, India |
|
Note: -1M polytype |
|
Note: Anisotropic displacement factors from ICSD |
|
_database_code_amcsd 0009758 |
|
9.956 2.8705 9.706 90 90.95 90 I2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K 0 0 0 .65 .026 .017 .072 .015 0 .0015 0 |
|
Na 0 .5 0 .11 .03 .023 .045 .019 0 .019 0 |
|
Sr 0 .185 0 .04 .02 .013 .045 .008 0 .000 0 |
|
Mn4+1 .85145 0 .33185 .79 .0044 .0056 .0029 .0055 0 .0007 0 |
|
Mn3+1 .85145 0 .33185 .15 .0044 .0056 .0029 .0055 0 .0007 0 |
|
Fe1 .85145 0 .33185 .04 .0044 .0056 .0029 .0055 0 .0007 0 |
|
Al1 .85145 0 .33185 .02 .0044 .0056 .0029 .0055 0 .0007 0 |
|
Mn4+2 .33546 0 .15305 .79 .0043 .0060 .0028 .0051 0 .0017 0 |
|
Mn3+2 .33546 0 .15305 .15 .0043 .0060 .0028 .0051 0 .0017 0 |
|
Fe2 .33546 0 .15305 .04 .0043 .0060 .0028 .0051 0 .0017 0 |
|
Al2 .33546 0 .15305 .02 .0043 .0060 .0028 .0051 0 .0017 0 |
|
O1 .6572 0 .3019 .0068 .0094 .0049 .0072 0 .0021 0 |
|
O2 .6561 0 .0420 .0070 .0123 .0050 .0058 0 .0012 0 |
|
O3 .2947 0 .3499 .0068 .0082 .0049 .0078 0 .0013 0 |
|
O4 .0423 0 .3249 .0072 .0064 .0047 .0126 0 .0007 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hollandite |
|
Post J E, Von Dreele R B, Buseck P R |
|
Acta Crystallographica B38 (1982) 1056-1065 |
|
Symmetry and cation displacements in hollandites: |
|
structure refinements of hollandite, cryptomelane and priderite |
|
Locality: Stuor Njuoskes, Sweden |
|
Note: Anisotropic displacement factors from ICSD |
|
_database_code_amcsd 0009759 |
|
10.026 2.8782 9.729 90 91.03 90 I2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba 0 0 0 .34 .014 .0137 .020 .0144 .0000 0 0 |
|
Pb 0 .202 0 .04 .036 .031 .059 .029 .0006 0 0 |
|
Mn4+1 .85183 0 .33266 .75 .0049 .0063 .0026 .0074 -.0001 0 0 |
|
Mn3+1 .85183 0 .33266 .06 .0049 .0063 .0026 .0074 -.0001 0 0 |
|
Fe1 .85183 0 .33266 .16 .0049 .0063 .0026 .0074 -.0001 0 0 |
|
Al1 .85183 0 .33266 .03 .0049 .0063 .0026 .0074 -.0001 0 0 |
|
Mn4+2 .33670 0 .15345 .75 .0050 .0071 .0028 .0064 .0006 0 0 |
|
Mn3+2 .33670 0 .15345 .06 .0050 .0071 .0028 .0064 .0006 0 0 |
|
Fe2 .33670 0 .15345 .16 .0050 .0071 .0028 .0064 .0006 0 0 |
|
Al2 .33670 0 .15345 .03 .0050 .0071 .0028 .0064 .0006 0 0 |
|
O1 .6583 0 .3022 .0088 .0100 .0071 .0091 .0000 0 0 |
|
O2 .6552 0 .0414 .0084 .0128 .0056 .0080 .0006 0 0 |
|
O3 .2940 0 .3502 .0088 .0092 .0074 .0096 -.0003 0 0 |
|
O4 .0415 0 .3222 .0079 .0068 .0053 .0133 .0009 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Qandilite |
|
Wechsler B A, Von Dreele R B |
|
Acta Crystallographica B45 (1989) 542-549 |
|
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: T = 973 K |
|
_database_code_amcsd 0009832 |
|
8.4376 8.4376 8.4376 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 .125 .125 .125 .998 .0035 .0035 .0035 0 0 0 |
|
TiM1 .125 .125 .125 .002 .0035 .0035 .0035 0 0 0 |
|
MgM2 .5 .5 .5 .501 .0026 .0026 .0026 -.0003 -.0003 -.0003 |
|
TiM2 .5 .5 .5 .499 .0026 .0026 .0026 -.0003 -.0003 -.0003 |
|
O .26049 .26049 .26049 .0072 .0072 .0072 -.0018 -.0018 -.0018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Qandilite |
|
Wechsler B A, Von Dreele R B |
|
Acta Crystallographica B45 (1989) 542-549 |
|
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: T = 773 K |
|
_database_code_amcsd 0009833 |
|
5.9748 5.9748 8.414 90 90 90 P4_122 |
|
atom x y z occ Uiso |
|
Mg .2527 .2527 .375 .0051 |
|
TiM1 0 .2444 0 .085 .0032 |
|
MgM1 0 .2444 0 .915 .0032 |
|
TiM2 .5 .2402 0 .915 .0032 |
|
MgM2 .5 .2402 0 .085 .0032 |
|
O1 -.0261 .7377 .2522 .0050 |
|
O2 .5182 .2605 .2330 .0062 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Geikielite |
|
Wechsler B A, Von Dreele R B |
|
Acta Crystallographica B45 (1989) 542-549 |
|
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron |
|
powder diffraction |
|
Locality: synthetic |
|
_database_code_amcsd 0009834 |
|
5.05478 5.05478 13.8992 90 90 120 R-3 |
|
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 .35570 .0050 .0050 .0055 .0025 0 0 |
|
Ti 0 0 .14510 .0035 .0035 .0042 .0018 0 0 |
|
O .31591 .02146 .24635 .0040 .0041 .0059 .0016 .0010 .0013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Armalcolite |
|
Wechsler B A, Von Dreele R B |
|
Acta Crystallographica B45 (1989) 542-549 |
|
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: T = 973 K |
|
_database_code_amcsd 0009835 |
|
9.7289 10.0057 3.7416 90 90 90 Bbmm |
|
atom x y z occ Uiso |
|
MgM1 .19521 .25 0 .787 .0058 |
|
TiM1 .19521 .25 0 .213 .0058 |
|
MgM2 .13255 .56474 0 .106 .0035 |
|
TiM2 .13255 .56474 0 .894 .0035 |
|
O1 .77696 .25 0 .0081 |
|
O2 .04606 .11407 0 .0082 |
|
O3 .31332 .06499 0 .0068 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Armalcolite |
|
Wechsler B A, Von Dreele R B |
|
Acta Crystallographica B45 (1989) 542-549 |
|
Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight neutron |
|
powder diffraction |
|
Locality: synthetic |
|
Sample: T = 1773 |
|
_database_code_amcsd 0009836 |
|
9.7492 9.9896 3.7460 90 90 90 Bbmm |
|
atom x y z occ Uiso |
|
MgM1 .19482 .25 0 .600 .0060 |
|
TiM1 .19482 .25 0 .400 .0060 |
|
MgM2 .13298 .56108 0 .200 .0032 |
|
TiM2 .13298 .56108 0 .800 .0032 |
|
O1 .77021 .25 0 .0112 |
|
O2 .04653 .11521 0 .0105 |
|
O3 .31235 .06803 0 .0087 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kaolinite |
|
Bish D L, Von Dreele R B |
| |
Clays and Clay Minerals 37 (1989) 289-296 |
|
Rietveld refinement of non-hydrogen atomic positions in kaolinite |
|
Locality: Keokuk, Iowa, USA |
|
Note: clay |
|
_database_code_amcsd 0012232 |
|
5.1554 8.9448 7.4048 91.700 104.862 89.822 C1 |
|
atom x y z |
|
Al1 .2971 .4957 .4721 |
|
Al2 .7926 .3300 .4699 |
|
Si1 .9942 .3393 .0909 |
|
Si2 .5064 .1665 .0913 |
|
O1 .0501 .3539 .3170 |
|
O2 .1214 .6604 .3175 |
|
O3 0 .5 0 |
|
O4 .2085 .2305 .0247 |
|
O5 .2012 .7657 .0032 |
|
OH1 .0510 .9698 .3220 |
|
OH2 .9649 .1665 .6051 |
|
OH3 .0348 .4769 .6080 |
|
OH4 .0334 .8570 .6094 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
AgO |
| |
Brese N E, O'Keeffe M, Ramakrishna B L, von Dreele R B |
| |
Journal of Solid State Chemistry 89 (1990) 184-190 |
|
Low-temperature structures of CuO and AgO and their |
|
relationships to those of MgO and PdO |
|
Note: T = 9 K |
|
Locality: synthetic |
|
_database_code_amcsd 0018807 |
|
5.8517 3.4674 5.4838 90 107.663 90 P2_1/c |
|
atom x y z Uiso |
|
Ag1 0 0 0 .0013 |
|
Ag2 1/2 0 1/2 .0017 |
|
O .2949 .3470 .2187 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ag2SO4 |
| |
Brese N E, O'Keeffe M, Ramakrishna B L, von Dreele R B |
| |
Journal of Solid State Chemistry 89 (1990) 184-190 |
|
Low-temperature structures of CuO and AgO and their |
|
relationships to those of MgO and PdO |
|
Note: T = 9 K |
|
Locality: synthetic |
|
_database_code_amcsd 0018808 |
|
5.7960 12.6670 10.2238 90 90 90 *Fddd |
|
.125 .125 .125 |
|
atom x y z Uiso |
|
Ag 1/8 1/8 .4437 .010 |
|
S 1/8 1/8 1/8 -.004 |
|
O -.0192 .0571 .2112 .0089 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tenorite |
|
Brese N E, O'Keeffe M, Ramakrishna B L, von Dreele R B |
| |
Journal of Solid State Chemistry 89 (1990) 184-190 |
|
Low-temperature structures of CuO and AgO and their |
|
relationships to those of MgO and PdO |
|
Note: T = 11 K |
|
Locality: synthetic |
|
_database_code_amcsd 0018821 |
|
4.6833 3.4208 5.1294 90 99.567 90 C2/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu .25 .25 0 .0027 .0017 .0042 .0027 .0011 .0012 .0002 |
|
O 0 .4179 .25 .0034 .0036 .0056 .0017 0 .0016 0 |
|
|
| 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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