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Kanonaite |
 |
Weiss Z, Bailey S W, Rieder M |
 |
American Mineralogist 66 (1981) 561-567 |
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Refinement of the crystal structure of kanonaite, (Mn,Al)(Al,Mn)O[SiO4] |
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_database_code_amcsd 0000833 |
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7.959 8.047 5.616 90 90 90 Pnnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn1 0 0 .2429 .74 0.0033 0.0025 0.0055 0.0005 0 0 |
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Al1 0 0 .2429 .26 0.0033 0.0025 0.0055 0.0005 0 0 |
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Mn2 -.1252 .3630 0 .12 0.0036 0.0037 0.0084 -.0001 0 0 |
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Al2 -.1252 .3630 0 .88 0.0036 0.0037 0.0084 -.0001 0 0 |
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Si1 .2492 .2549 0 0.0025 0.0021 0.0055 0.0003 0 0 |
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O1 .0743 -.1369 0 0.0039 0.0029 0.0068 0.0001 0 0 |
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O2 .4243 .3626 0 0.0031 0.0038 0.0075 0.0001 0 0 |
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O3 .1042 .3989 0 0.0025 0.0024 0.0099 0.0001 0 0 |
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O4 .2430 .1413 .2383 0.0044 0.0035 0.0072 0.0001 -.0006 0.0006 |
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Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
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American Mineralogist 84 (1999) 325-332 |
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"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
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T = 23 deg C, P = .001 kbar, crystal 1 |
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_database_code_amcsd 0002202 |
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5.486 9.506 10.818 90 99.67 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0221 |
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Fe1 0 0 .5 .0110 |
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Fe2 0 .3323 .5 .0099 |
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Si .0797 .1666 .2384 .76 .0111 |
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Fe .0797 .1666 .2384 .23 .0111 |
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Al .0797 .1666 .2384 .01 .0111 |
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O1 .0588 0 .1836 .029 |
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O2 .3117 .2496 .1824 .029 |
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O3 .1325 .1664 .3958 .0123 |
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O4 .1322 .5 .4018 .012 |
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| |
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Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
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"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
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potential nuclear waste disposal phase |
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T = 23 deg C, P = 39.4 kbar, crystal 1 |
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_database_code_amcsd 0002203 |
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5.444 9.439 10.185 90 100.2 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0165 |
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Fe1 0 0 .5 .010 |
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Fe2 0 .3327 .5 .0099 |
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Si .0753 .1666 .2252 .76 .0121 |
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Fe .0753 .1666 .2252 .23 .0121 |
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Al .0753 .1666 .2252 .01 .0121 |
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O1 .061 0 .173 .034 |
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O2 .306 .249 .169 .030 |
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O3 .131 .167 .394 .015 |
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O4 .131 .5 .392 .010 |
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| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
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"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
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T = 23 deg C, crystal 2 |
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_database_code_amcsd 0002204 |
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5.480 9.498 10.820 90 99.76 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0209 |
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Fe1 0 0 .5 .0088 |
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Fe2 0 .33192 .5 .0090 |
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Si .0796 .16662 .23820 .76 .0099 |
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Fe .0796 .16662 .23820 .23 .0099 |
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Al .0796 .16662 .23820 .01 .0099 |
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O1 .0610 0 .1838 .0272 |
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O2 .3119 .2501 .1844 .0287 |
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O3 .1326 .1662 .3962 .0118 |
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O4 .1325 .5 .4015 .0115 |
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| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
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"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
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T = 296 deg C, crystal 2 |
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_database_code_amcsd 0002205 |
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5.480 9.500 10.907 90 99.60 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0410 |
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Fe1 0 0 .5 .0195 |
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Fe2 0 .3319 .5 .0202 |
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Si .0793 .1662 .2393 .76 .0184 |
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Fe .0793 .1662 .2393 .23 .0184 |
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Al .0793 .1662 .2393 .01 .0184 |
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O1 .0615 0 .1849 .042 |
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O2 .3146 .2503 .1864 .041 |
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O3 .1325 .1667 .3965 .021 |
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O4 .1325 .5 .4008 .025 |
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|
| Download AMC data (View Text File)
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|
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
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"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
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potential nuclear waste disposal phase |
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T = 435 deg C, crystal 2 |
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_database_code_amcsd 0002206 |
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5.476 9.502 10.954 90 99.54 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0495 |
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Fe1 0 0 .5 .0251 |
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Fe2 0 .3326 .5 .0249 |
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Si .0793 .1667 .2398 .76 .0229 |
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Fe .0793 .1667 .2398 .23 .0229 |
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Al .0793 .1667 .2398 .01 .0229 |
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O1 .0633 0 .1870 .052 |
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O2 .3128 .2512 .1865 .047 |
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O3 .1303 .1672 .3961 .024 |
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O4 .1348 .5 .4016 .030 |
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|
| Download AMC data (View Text File)
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|
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
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T = 23 deg C after heating, crystal 2 |
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_database_code_amcsd 0002207 |
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5.452 9.448 10.786 90 99.77 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0243 |
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Fe1 0 0 .5 .0148 |
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Fe2 0 .3393 .5 .0151 |
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Si .0797 .1677 .2367 .76 .0142 |
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Fe .0797 .1677 .2367 .23 .0142 |
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Al .0797 .1677 .2367 .01 .0142 |
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O1 .0588 0 .1843 .032 |
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O2 .3130 .2483 .1812 .0324 |
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O3 .1337 .1719 .3961 .0161 |
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O4 .1373 .5 .4059 .0166 |
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| Download AMC data (View Text File)
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|
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, P = .001 kbar, crystal 1 |
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_database_code_amcsd 0002208 |
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5.486 9.506 10.818 90 99.67 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0221 |
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Fe1 0 0 .5 .0110 |
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Fe2 0 .3323 .5 .0099 |
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Si .0797 .1666 .2384 .76 .0111 |
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Fe .0797 .1666 .2384 .23 .0111 |
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Al .0797 .1666 .2384 .01 .0111 |
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O1 .0588 0 .1836 .029 |
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O2 .3117 .2496 .1824 .029 |
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O3 .1325 .1664 .3958 .0123 |
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O4 .1322 .5 .4018 .012 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, P = 39.4 kbar, crystal 1 |
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_database_code_amcsd 0002209 |
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5.444 9.439 10.185 90 100.2 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0165 |
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Fe1 0 0 .5 .010 |
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Fe2 0 .3327 .5 .0099 |
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Si .0753 .1666 .2252 .76 .0121 |
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Fe .0753 .1666 .2252 .23 .0121 |
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Al .0753 .1666 .2252 .01 .0121 |
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O1 .061 0 .173 .034 |
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O2 .306 .249 .169 .030 |
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O3 .131 .167 .394 .015 |
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O4 .131 .5 .392 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, crystal 2 |
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_database_code_amcsd 0002210 |
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5.480 9.498 10.820 90 99.76 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0209 |
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Fe1 0 0 .5 .0088 |
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Fe2 0 .33192 .5 .0090 |
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Si .0796 .16662 .23820 .76 .0099 |
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Fe .0796 .16662 .23820 .23 .0099 |
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Al .0796 .16662 .23820 .01 .0099 |
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O1 .0610 0 .1838 .0272 |
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O2 .3119 .2501 .1844 .0287 |
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O3 .1326 .1662 .3962 .0118 |
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O4 .1325 .5 .4015 .0115 |
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|
| Download AMC data (View Text File)
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|
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 296 deg C, crystal 2 |
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_database_code_amcsd 0002211 |
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5.480 9.500 10.907 90 99.60 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0410 |
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Fe1 0 0 .5 .0195 |
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Fe2 0 .3319 .5 .0202 |
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Si .0793 .1662 .2393 .76 .0184 |
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Fe .0793 .1662 .2393 .23 .0184 |
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Al .0793 .1662 .2393 .01 .0184 |
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O1 .0615 0 .1849 .042 |
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O2 .3146 .2503 .1864 .041 |
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O3 .1325 .1667 .3965 .021 |
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O4 .1325 .5 .4008 .025 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 435 deg C, crystal 2 |
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_database_code_amcsd 0002212 |
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5.476 9.502 10.954 90 99.54 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0495 |
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Fe1 0 0 .5 .0251 |
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Fe2 0 .3326 .5 .0249 |
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Si .0793 .1667 .2398 .76 .0229 |
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Fe .0793 .1667 .2398 .23 .0229 |
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Al .0793 .1667 .2398 .01 .0229 |
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O1 .0633 0 .1870 .052 |
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O2 .3128 .2512 .1865 .047 |
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O3 .1303 .1672 .3961 .024 |
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O4 .1348 .5 .4016 .030 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C after heating, crystal 2 |
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_database_code_amcsd 0002213 |
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5.452 9.448 10.786 90 99.77 90 C2/m |
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atom x y z occ Uiso |
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Cs 0 .5 0 .89 .0243 |
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Fe1 0 0 .5 .0148 |
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Fe2 0 .3393 .5 .0151 |
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Si .0797 .1677 .2367 .76 .0142 |
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Fe .0797 .1677 .2367 .23 .0142 |
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Al .0797 .1677 .2367 .01 .0142 |
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O1 .0588 0 .1843 .032 |
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O2 .3130 .2483 .1812 .0324 |
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O3 .1337 .1719 .3961 .0161 |
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O4 .1373 .5 .4059 .0166 |
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|
| Download AMC data (View Text File)
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|
CsAlSiO4 |
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Gatta G D, Rotiroti N, Zanazzi P F, Rieder M, Drabek M, Weiss Z, Klaska R |
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American Mineralogist 93 (2008) 988-995 |
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Synthesis and crystal structure of the feldspathoid CsAlSiO4: An |
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open-framework silicate and potential nuclear waste disposal phase |
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Locality: Synthetic |
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_database_code_amcsd 0004598 |
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9.414 5.435 8.875 90 90 90 Pc2_1n |
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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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Cs .20052 .50015 .50043 .01591 .0175 .0146 .0157 .0014 .00023 .00001 |
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Si .08469 .0004 .19052 .0047 .0056 .0034 .0052 -.0021 -.0005 .0018 |
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Al .41511 -.0036 .31650 .0041 .0047 .0023 .0053 .0006 -.0003 -.0008 |
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O1 .0877 -.0047 .0104 .0161 .032 .013 .0035 .003 .0017 .001 |
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O2 .0024 -.2413 .2502 .011 .015 .012 .007 -.005 -.007 .003 |
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O3 .0040 .2404 .2551 .020 .034 .013 .012 -.003 .008 .003 |
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O4 .2437 .0034 .2536 .0241 .010 .034 .028 .001 -.0056 -.009 |
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|
| Download AMC data (View Text File)
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|
| |
|
Annite-(Cs) |
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Drabek M, Rieder M, Viti C, Weiss Z, Fryda J |
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The Canadian Mineralogist 36 (1998) 755-761 |
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Hydrothermal synthesis of a Cs ferruginous trioctahedral mica |
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Sample: Cs-156 |
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_database_code_amcsd 0005541 |
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5.4065 9.3829 10.7993 90 99.637 90 C2/m |
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atom x y z occ Biso |
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Cs 0 .5 0 1.51 |
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Fe1 0 0 .5 1.51 |
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Fe2 0 .3352 .5 1.51 |
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Si .0823 .1694 .2405 .75 1.51 |
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Al .0823 .1694 .2405 .25 1.51 |
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O1 .0687 0 .1831 1.51 |
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O2 .3286 .2416 .1738 1.51 |
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O3 .1361 .1662 .3921 1.51 |
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O4 .1204 .5 .3743 1.51 |
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|
| Download AMC data (View Text File)
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|
| |
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Protolithionite |
| |
Weiss Z, Rieder M, Smrcok L, Petricek V, Bailey S W |
| |
European Journal of Mineralogy 5 (1993) 493-502 |
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Refinement of the crystal structures of two "protolithionites" |
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Sample : 1M |
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_database_code_amcsd 0006481 |
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5.3655 9.293 10.198 90 100.47 90 C2/m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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KMi 0 .5 0 .92 .0221 .0075 .0080 0 .0021 0 |
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NaMi 0 .5 0 .09 .0221 .0075 .0080 0 .0021 0 |
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CaMi 0 .5 0 .01 .0221 .0075 .0080 0 .0021 0 |
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RbMi 0 .5 0 .01 .0221 .0075 .0080 0 .0021 0 |
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AlM1 0 0 .5 .11 .0069 .0025 .0030 0 .0011 0 |
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MgM1 0 0 .5 .01 .0069 .0025 .0030 0 .0011 0 |
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FeM1 0 0 .5 .72 .0069 .0025 .0030 0 .0011 0 |
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MnM1 0 0 .5 .03 .0069 .0025 .0030 0 .0011 0 |
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LiM1 0 0 .5 .11 .0069 .0025 .0030 0 .0011 0 |
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AlM2 0 .3307 .5 .18 .0060 .0026 .0029 0 .0006 0 |
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MgM2 0 .3307 .5 .01 .0060 .0026 .0029 0 .0006 0 |
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FeM2 0 .3307 .5 .65 .0060 .0026 .0029 0 .0006 0 |
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MnM2 0 .3307 .5 .02 .0060 .0026 .0029 0 .0006 0 |
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LiM2 0 .3307 .5 .11 .0060 .0026 .0029 0 .0006 0 |
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SiT .0755 .1666 .2253 .745 .0062 .0025 .0027 0 .0008 0 |
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AlT .0755 .1666 .2253 .255 .0062 .0025 .0027 0 .0008 0 |
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O1 .0487 0 .1676 .0230 .0042 .0043 0 .0007 0 |
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O2 .3085 .2466 .1671 .0162 .0068 .0040 -.0026 .0012 -.0001 |
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O3 .1321 .1668 .3905 .0137 .0043 .0031 .0002 .0013 0 |
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OH .1245 .5 .3929 .49 .0093 .0059 .0038 0 .0011 0 |
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F .1245 .5 .3929 .495 .0093 .0059 .0038 0 .0011 0 |
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Cl .1245 .5 .3929 .015 .0093 .0059 .0038 0 .0011 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Protolithionite |
| |
Weiss Z, Rieder M, Smrcok L, Petricek V, Bailey S W |
| |
European Journal of Mineralogy 5 (1993) 493-502 |
|
Refinement of the crystal structures of two "protolithionites" |
|
Sample : 3T |
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Note: x-coordinate of M3 changed in order to obey symmetry constraints |
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_database_code_amcsd 0006482 |
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5.309 5.309 29.818 90 90 120 P3_112 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
KMi -.1178 .1178 .8333 .92 .0265 .0265 .0008 .0136 -.0001 -.0001 |
|
NaMi -.1178 .1178 .8333 .03 .0265 .0265 .0008 .0136 -.0001 -.0001 |
|
RbMi -.1178 .1178 .8333 .04 .0265 .0265 .0008 .0136 -.0001 -.0001 |
|
CaMi -.1178 .1178 .8333 .01 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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FeM1 .8976 .4488 0 .67 .011 .011 .0002 .006 .0003 .0003 |
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MnM1 .8976 .4488 0 .01 .011 .011 .0002 .006 .0003 .0003 |
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LiM1 .8976 .4488 0 .12 .011 .011 .0002 .006 .0003 .0003 |
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AlM2 .2356 .1178 0 .68 .011 .011 .0002 .010 -.0005 -.0005 |
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FeM2 .2356 .1178 0 .25 .011 .011 .0002 .010 -.0005 -.0005 |
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MnM2 .2356 .1178 0 .01 .011 .011 .0002 .010 -.0005 -.0005 |
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FeM3 .5612 .7806 0 .67 .011 .011 .0004 .008 -.0004 -.0004 |
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MnM3 .5612 .7806 0 .01 .011 .011 .0004 .008 -.0004 -.0004 |
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LiM3 .5612 .7806 0 .25 .011 .011 .0004 .008 -.0004 -.0004 |
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SiT1 .2212 -.2093 -.0913 .715 .010 .009 .0003 .0064 .0000 .0000 |
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AlT1 .2212 -.2093 -.0913 .285 .010 .009 .0003 .0064 .0000 .0000 |
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SiT2 .5496 .4454 -.0911 .77 .010 .007 .0002 .0048 -.0001 .0001 |
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AlT2 .5496 .4454 -.0911 .23 .010 .007 .0002 .0048 -.0001 .0001 |
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O1 .2330 -.1873 -.0362 .017 .023 .0005 .0011 -.0001 .0000 |
|
O2 .5372 .4269 -.0356 .019 .014 .0002 .009 .0001 .0002 |
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O3 .3664 .1199 -.1132 .028 .014 .0004 .007 -.0001 .0001 |
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O4 -.1163 .5963 -.1095 .018 .025 .0004 .007 -.0002 -.0003 |
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O5 .4070 -.3622 -.1099 .028 .028 .0004 .020 .0004 .0004 |
|
OH -.0683 .1137 -.0343 .47 .011 .011 .0003 .002 .0000 -.0002 |
|
F -.0683 .1137 -.0343 .53 .011 .011 .0003 .002 .0000 -.0002 |
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|
| Download AMC data (View Text File)
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|
| |
|
Zinnwaldite-2M1 |
| |
Rieder M, Hybler J, Smrcok L, Weiss Z |
| |
European Journal of Mineralogy 8 (1996) 1241-1248 |
|
Refinement of the crystal structure of zinnwaldite 2M_1 |
|
Locality: Barbora mine, Krupka, Czech Republic |
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_database_code_amcsd 0006631 |
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5.292 9.187 19.935 90 95.40 90 Cc |
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atom x y z occ Uiso |
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KMi 0 .0894 .25 .978 .0271 |
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FeM1 .2611 .7539 .0000 .59 .0116 |
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LiM1 .2611 .7539 .0000 .27 .0116 |
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AlM2 .7657 .5882 .0001 .9 .0108 |
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FeM2 .7657 .5882 .0001 .1 .0108 |
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FeM3 -.7421 -.5808 -.0005 .644 .0117 |
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LiM3 -.7421 -.5808 -.0005 .216 .0117 |
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SiT1 .4629 .9256 .1365 .81 .0095 |
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AlT1 .4629 .9256 .1365 .19 .0095 |
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SiT11 -.4628 -.9178 -.1363 .75 .0100 |
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AlT11 -.4628 -.9178 -.1363 .25 .0100 |
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SiT2 .9621 .7531 .1371 .79 .0134 |
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AlT2 .9621 .7531 .1371 .21 .0134 |
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SiT21 -.9557 -.7549 -.1357 .76 .0063 |
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AlT21 -.9557 -.7549 -.1357 .24 .0063 |
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O1 .4337 .9390 .0545 .0143 |
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O11 -.4479 -.9123- .0526 .0088 |
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O2 .9344 .7417 .0541 .0099 |
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O21 -.9079 -.7635 -.0524 .0116 |
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O3 .9466 .5898 .1699 .0197 |
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O31 -.9371 -.5872 -.1637 .0211 |
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O4 .2403 .8240 .1637 .0212 |
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O41 -.2321 -.8226 -.1640 .0194 |
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O5 .7384 .8543 .1644 .0193 |
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O51 -.7337 -.8504 -.1692 .0170 |
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OH .4873 .5874 .0507 .545 .0214 |
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F .4873 .5874 .0507 .455 .0214 |
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OH1 -.4020 -.5599 -.0497 .545 .0216 |
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F1 -.4020 -.5599 -.0497 .455 .0216 |
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Ferriannite-(Cs) |
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Mellini M, Weiss Z, Rieder M, Drabek M |
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European Journal of Mineralogy 8 (1996) 1265-1271 |
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Cs-ferriannite as a possible host for waste cesium: crystal |
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structure and synthesis |
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_database_code_amcsd 0006633 |
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5.487 9.506 10.826 90 99.83 90 C2/m |
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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) |
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Cs 0 .5 0 .968 .0217 .0205 .0185 0 .0023 0 |
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FeM1 0 0 .5 .984 .0067 .0048 .0128 0 .0025 0 |
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FeM2 0 .3322 .5 .982 .0068 .0048 .0131 0 .0012 0 |
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SiT .0794 .1666 .2382 .781 .0091 .0082 .0109 -.0002 .0020 .0009 |
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FeT .0794 .1666 .2382 .219 .0091 .0082 .0109 -.0002 .0020 .0009 |
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O1 .0595 0 .1833 .042 .032 .028 0 .0002 0 |
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O2 .3120 .2495 .1847 .037 .042 .025 -.001 .006 -.006 |
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O3 .1340 .1667 .3971 .009 .008 .013 -.000 .002 .000 |
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O4 .1327 .5 .4009 .010 .007 .017 0 .001 0 |
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H .089 .5 .314 |
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Mica |
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Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
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Physics and Chemistry of Minerals 30 (2003) 198-205 |
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Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
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Sample: P = .0001 GPa, data collected in air |
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_database_code_amcsd 0008757 |
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5.476 9.493 10.514 90 99.95 90 C2/m |
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atom x y z occ Uiso |
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Rb 0 .5 0 .99 .0317 |
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FeM1 0 0 .5 .0121 |
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FeM2 0 .33215 .5 .0126 |
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FeT .0766 .1665 .22948 .2675 .0139 |
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SiT .0766 .1665 .22948 .74 .0139 |
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O1 .047 0 .1736 .0446 |
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O2 .3139 .2443 .1740 .0445 |
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O3 .1308 .1665 .3931 .0138 |
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OH .1322 .5 .3988 .0158 |
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Mica |
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Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
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Physics and Chemistry of Minerals 30 (2003) 198-205 |
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Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
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Sample: P = .0001 GPa, data collected at room conditions in the DAC |
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_database_code_amcsd 0008758 |
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5.478 9.489 10.521 90 99.95 90 C2/m |
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atom x y z occ Uiso |
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Rb 0 .5 0 .99 .021 |
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FeM1 0 0 .5 .011 |
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FeM2 0 .3321 .5 .0115 |
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FeT .0761 .1665 .2291 .2675 .0152 |
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SiT .0761 .1665 .2291 .74 .0152 |
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O1 .040 0 .172 .040 |
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O2 .316 .243 .173 .037 |
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O3 .131 .167 .391 .013 |
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OH .133 .5 .410 .014 |
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Mica |
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Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
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Physics and Chemistry of Minerals 30 (2003) 198-205 |
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Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
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Sample: P = 1.76 GPa |
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_database_code_amcsd 0008759 |
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5.442 9.435 10.185 90 100.3 90 C2/m |
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atom x y z occ Uiso |
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Rb 0 .5 0 .99 .024 |
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FeM1 0 0 .5 .0096 |
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FeM2 0 .3328 .5 .0102 |
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FeT .0742 .1664 .223 .2675 .0132 |
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SiT .0742 .1664 .223 .74 .0132 |
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O1 .033 0 .167 .040 |
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O2 .317 .240 .165 .048 |
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O3 .133 .1666 .401 .011 |
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OH .135 .5 .395 .018 |
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Mica |
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Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
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Physics and Chemistry of Minerals 30 (2003) 198-205 |
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Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
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Sample: P = 2.81 GPa |
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_database_code_amcsd 0008760 |
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5.412 9.392 10.120 90 100.2 90 C2/m |
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atom x y z occ Uiso |
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Rb 0 .5 0 .99 .085 |
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FeM1 0 0 .5 .006 |
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FeM2 0 .3328 .5 .006 |
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FeT .075 .1661 .222 .2675 .018 |
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SiT .075 .1661 .222 .74 .018 |
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O1 .021 0 .174 .063 |
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O2 .318 .236 .152 .066 |
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O3 .130 .164 .389 .011 |
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OH .122 .5 .360 .002 |
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| Download AMC data (View Text File)
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Mica |
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Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
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Physics and Chemistry of Minerals 30 (2003) 198-205 |
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Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
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Sample: P = 4.75 GPa |
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_database_code_amcsd 0008761 |
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5.420 9.383 9.846 90 100.8 90 C2/m |
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atom x y z occ Uiso |
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Rb 0 .5 0 .99 .153 |
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FeM1 0 0 .5 .011 |
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FeM2 0 .3327 .5 .011 |
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FeT .076 .1663 .227 .2675 .022 |
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SiT .076 .1663 .227 .74 .022 |
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O1 .11 0 .18 .149 |
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O2 .273 .263 .155 .064 |
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O3 .144 .158 .417 .033 |
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OH .127 .5 .366 .000 |
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View JMOL 3-D Structure
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Mica |
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Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
| |
Physics and Chemistry of Minerals 30 (2003) 198-205 |
|
Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
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Sample: P = 7.2 GPa |
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_database_code_amcsd 0008762 |
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5.410 9.325 9.645 90 100.7 90 C2/m |
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atom x y z occ Uiso |
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Rb 0 .5 0 .99 .146 |
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FeM1 0 0 .5 .015 |
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FeM2 0 .334 .5 .012 |
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FeT .068 .167 .211 .2675 .027 |
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SiT .068 .167 .211 .74 .027 |
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O1 .09 0 .17 .096 |
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O2 .276 .271 .16 .076 |
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O3 .129 .164 .39 .014 |
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OH .131 .5 .372 .000 |
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Marcasite |
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Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M |
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International Journal of Coal Geology 71 (2007) 115-121 |
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Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, |
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Czech Republic |
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Locality: synthetic |
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Sample: As-free marcasite |
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_database_code_amcsd 0012726 |
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4.4446 5.4246 3.3864 90 90 90 Pnnm |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 0 .0211 .0139 .0366 0 0 0 |
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S .2004 .3787 0 .0180 .0111 .0348 0 0 0 |
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Marcasite |
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Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M |
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International Journal of Coal Geology 71 (2007) 115-121 |
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Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, |
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Czech Republic |
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Locality: Dul CSA mine, North Bohemian Basin, Czech Republic |
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Sample: Natural As-marcasite |
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_database_code_amcsd 0012727 |
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4.449 5.432 3.391 90 90 90 Pnnm |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 0 .0315 .0186 .0434 0 0 0 |
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S .202 .380 0 .8 .0214 .0160 .0413 0 0 0 |
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As .202 .380 0 .2 .0214 .0160 .0413 0 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Pyrite |
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Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M |
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International Journal of Coal Geology 71 (2007) 115-121 |
|
Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, |
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Czech Republic |
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Locality: synthetic |
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Sample: As-free pyrite |
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_database_code_amcsd 0012728 |
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5.416 5.416 5.416 90 90 90 Pa3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 0 .70 .70 .70 .00 0 0 |
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S .38488 .38488 .38488 .78 .78 .70 .00 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrite |
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Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M |
| |
International Journal of Coal Geology 71 (2007) 115-121 |
|
Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, |
|
Czech Republic |
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Locality: synthetic |
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Sample: As-pyrite |
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_database_code_amcsd 0012729 |
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5.428 5.428 5.428 90 90 90 Pa3 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe 0 0 0 .77 .77 .77 .01 0 0 |
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S .3848 .3848 .3848 .987 .82 .82 .82 -.01 0 0 |
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As .3848 .3848 .3848 .013 .82 .82 .82 -.01 0 0 |
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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
|
| |
|
Pyrite |
|
Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M |
| |
International Journal of Coal Geology 71 (2007) 115-121 |
|
Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, |
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Czech Republic |
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Locality: Dul CSA mine, North Bohemian Basin, Czech Republic |
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Sample: natural As-pyrite |
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_database_code_amcsd 0012730 |
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5.429 5.429 5.429 90 90 90 Pa3 |
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atom x y z occ Biso |
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Fe 0 0 0 1.99 |
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S .385 .385 .385 .73 .97 |
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As .385 .385 .385 .27 .97 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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