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Stishovite |
 |
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 27 C |
|
_database_code_amcsd 0007378 |
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4.1811 4.1811 2.6665 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .18 .0031 .0031 .0046 -.0000 0 0 |
|
O .3058 .3058 0 .26 .0038 .0038 .0097 -.0022 0 0 |
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| Download AMC data (View Text File)
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| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 100 C |
|
_database_code_amcsd 0007379 |
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4.1834 4.1834 2.6673 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .27 .0040 .0040 .0089 -.0006 0 0 |
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O .3059 .3059 0 .34 .0046 .0046 .0141 -.0019 0 0 |
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| Download AMC data (View Text File)
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| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 200 C |
|
_database_code_amcsd 0007380 |
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4.1865 4.1865 2.6684 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .25 .0045 .0045 .0043 .0001 0 0 |
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O .3059 .3059 0 .33 .0052 .0052 .0102 -.0034 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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| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
|
Sample: T = 300 C |
|
_database_code_amcsd 0007381 |
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4.1898 4.1898 2.6694 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .31 .0053 .0053 .0058 -.0007 0 0 |
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O .3057 .3057 0 .38 .0062 .0062 .0108 -.0031 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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| |
|
Stishovite |
|
Endo S, Akai T, Akahama Y, Wakatsuki M, Nakamura T, Tomii Y, Koto K, Ito Y, Tokonami M |
| |
Physics and Chemistry of Minerals 13 (1986) 146-151 |
|
High temperature X-ray study of single crystal stishovite |
|
synthesized with Li2WO4 as flux |
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Sample: T = 400 C |
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_database_code_amcsd 0007382 |
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4.1929 4.1929 2.6704 90 90 90 P4_2/mnm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Si 0 0 0 .45 .0065 .0065 .0164 -.0001 0 0 |
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O .3053 .3053 0 .47 .0066 .0066 .0186 -.0035 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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|
Titanite |
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Ghose S, Ito Y, Hatch D M |
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Physics and Chemistry of Minerals 17 (1991) 591-603 |
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Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
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I. A high temperature X-ray diffraction study of the order parameter |
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and transition mechanism |
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Sample: T = 294 K |
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_database_code_amcsd 0007503 |
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7.0722 8.7302 6.5672 90 113.840 90 P2_1/a |
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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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Ca .2421 .4185 .2511 .01135 .00196 .00375 0 -.00030 .00005 |
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Ti .5137 .2540 .7496 .00574 .00194 .00246 .00034 .00073 -.00034 |
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Si .7483 .4327 .2491 .00282 .00087 .00102 .00015 .00034 .00032 |
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O1 .7494 .3219 .7491 .00337 .00241 .00554 .00023 .00183 .00011 |
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O2A .9097 .3161 .4332 .00602 .00293 .00239 .00054 .00083 .00032 |
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O2B .0881 .1849 .0644 .00561 .00298 .00300 .00028 .00090 .00025 |
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O3A .3829 .4609 .6456 .00569 .00155 .00496 .00087 .00197 .00097 |
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O3B .6191 .0399 .8532 .00541 .00156 .00670 .00076 .00274 .00138 |
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| Download AMC data (View Text File)
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| |
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Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
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I. A high temperature X-ray diffraction study of the order parameter |
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and transition mechanism |
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Sample: T = 350 K |
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_database_code_amcsd 0007504 |
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7.0746 8.7373 6.5723 90 113.811 90 P2_1/a |
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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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Ca .2429 .4186 .2513 .01219 .00193 .00499 .00019 -.00037 .00006 |
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Ti .5127 .2536 .7496 .00429 .00183 .00343 .00028 .00101 .00004 |
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Si .7485 .4327 .2491 .00282 .00095 .00223 -.00004 .00068 -.00002 |
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O1 .7488 .3213 .7491 .00378 .00231 .00835 .00041 .00300 .00024 |
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O2A .9103 .3159 .4343 .00646 .00299 .00298 .00018 .00082 -.00007 |
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O2B .0881 .1848 .0641 .00656 .00290 .00376 .00040 .00167 .00020 |
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O3A .3829 .4610 .6463 .00585 .00208 .00637 .00099 .00301 .00122 |
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O3B .6187 .0399 .8527 .00537 .00188 .00610 .00096 .00256 .00082 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 400 K |
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_database_code_amcsd 0007505 |
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7.0730 8.7374 6.5716 90 113.804 90 P2_1/a |
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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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Ca .2438 .4187 .2511 .01300 .00227 .00657 -.00017 -.00039 -.00045 |
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Ti .5114 .2533 .7497 .00599 .00236 .00386 .00040 .00106 -.00036 |
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Si .7488 .4327 .2493 .00270 .00083 .00271 .00019 .00051 .00022 |
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O1 .7487 .3213 .7481 .00388 .00250 .00942 -.00012 .00322 .00015 |
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O2A .9102 .3160 .4346 .00733 .00337 .00252 .00034 .00030 -.00014 |
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O2B .0879 .1848 .0639 .00665 .00320 .00518 .00019 .00201 .00035 |
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O3A .3829 .4606 .6466 .00648 .00238 .00663 .00066 .00288 .00076 |
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O3B .6184 .0395 .8524 .00662 .00197 .00611 .00091 .00301 .00074 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 430 K |
|
_database_code_amcsd 0007506 |
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7.0715 8.7365 6.5717 90 113.788 90 P2_1/a |
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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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Ca .2459 .4187 .2515 .01387 .00198 .00527 .00017 -.00076 -.00030 |
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Ti .5096 .2530 .7497 .00618 .00206 .00364 .00058 .00115 -.00003 |
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Si .7481 .4328 .2489 .00288 .00113 .00222 -.00013 .00063 -.00025 |
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O1 .7490 .3207 .7488 .00382 .00252 .00929 -.00056 .00314 -.00068 |
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O2A .9102 .3160 .4342 .00698 .00307 .00455 .00006 .00070 -.00055 |
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O2B .0885 .1839 .0642 .00760 .00339 .00354 .00074 .00156 .00113 |
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O3A .3832 .4603 .6468 .00631 .00231 .00741 .00115 .00351 .00149 |
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O3B .6183 .0398 .8528 .00615 .00208 .00494 .00045 .00226 -.00023 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 440 K |
|
_database_code_amcsd 0007507 |
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7.0701 8.7405 6.5747 90 113.773 90 P2_1/a |
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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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Ca .2468 .4187 .2535 .01501 .00223 .00500 .00168 -.00057 -.00003 |
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Ti .5061 .2511 .7509 .00715 .00242 .00381 .00097 .00105 .00002 |
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Si .7504 .4326 .2491 .00345 .00131 .00223 -.00185 .00074 -.00031 |
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O1 .7467 .3204 .7450 .00499 .00263 .01049 -.00106 .00413 -.00158 |
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O2A .9118 .3175 .4351 .00715 .00352 .00437 .00024 .00058 -.00097 |
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O2B .0901 .1849 .0660 .00753 .00353 .00626 .00119 .00257 .00203 |
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O3A .3816 .4591 .6458 .00606 .00297 .00698 .00035 .00305 .00018 |
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O3B .6170 .0385 .8517 .00733 .00158 .00533 .00138 .00269 .00124 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 450 K |
|
_database_code_amcsd 0007508 |
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7.0706 8.7416 6.5751 90 113.768 90 P2_1/a |
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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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Ca .2432 .4186 .2509 .01455 .00225 .00595 .00226 -.00031 .00180 |
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Ti .5012 .2515 .7503 .00766 .00230 .00402 .00103 .00113 0 |
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Si .7509 .4328 .2511 .00307 .00129 .00251 .00079 .00049 .00037 |
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O1 .7486 .3210 .7507 .00498 .00285 .00966 .00299 .00335 -.00005 |
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O2A .9112 .3155 .4366 .00670 .00483 .00186 -.00067 -.00234 .00013 |
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O2B .0889 .1834 .0659 .00875 .00235 .00657 .00214 .00458 .00072 |
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O3A .3837 .4600 .6471 .00462 .00053 .01064 -.00127 .00464 .00372 |
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O3B .6185 .0391 .8531 .00814 .00499 .00372 .00347 .00181 .00573 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 500 K |
|
_database_code_amcsd 0007509 |
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7.0719 8.7464 6.5783 90 113.751 90 A2/a |
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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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Ca .25 .6689 .5 .01819 .00317 .00842 .00039 |
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Ti .5 .5 0 .01018 .00324 .00547 .00090 .00193 -.00047 |
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Si .75 .6827 .5 .00547 .00164 .00279 .00092 |
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O1 .75 .5703 0 .00472 .00301 .01120 .00356 |
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O2A .9113 .5658 .6857 .00949 .00396 .00606 .00093 .00220 .00020 |
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O3A .3829 .7108 .8974 .00807 .00274 .00767 .00096 .00365 .00121 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 600 K |
|
_database_code_amcsd 0007510 |
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7.0730 8.7508 6.5824 90 113.729 90 A2/a |
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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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Ca .25 .6690 .5 .01952 .00298 .00874 .00021 |
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Ti .5 .5 0 .00915 .00303 .00644 .00088 .00209 -.00001 |
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Si .75 .6827 .5 .00486 .00180 .00243 .00070 |
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O1 .75 .5699 0 .00657 .00289 .01281 .00506 |
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O2A .9104 .5665 .6846 .00951 .00421 .00567 .00086 .00183 -.00001 |
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O3A .3828 .7106 .8976 .00767 .00297 .00912 .00103 .00379 .00124 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Titanite |
|
Ghose S, Ito Y, Hatch D M |
| |
Physics and Chemistry of Minerals 17 (1991) 591-603 |
|
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5 |
|
I. A high temperature X-ray diffraction study of the order parameter |
|
and transition mechanism |
|
Sample: T = 700 K |
|
_database_code_amcsd 0007511 |
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7.0726 8.7558 6.5859 90 113.699 90 A2/a |
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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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Ca .25 .6692 .5 .01976 .00412 .01190 .00117 |
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Ti .5 .5 0 .00967 .00404 .00743 .00059 .00246 -.00067 |
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Si .75 .6819 .5 .00537 .00220 .00401 .00124 |
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O1 .75 .5699 0 .00563 .00399 .01387 .00394 |
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O2A .9099 .5677 .6827 .01022 .00504 .00797 .00124 .00239 .00069 |
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O3A .3825 .7090 .8973 .00979 .00341 .01018 .00090 .00505 .00081 |
|
|
| Download AMC data (View Text File)
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| |
|
Barringerite |
|
Fujii H, Komura S, Takeda T, Okamoto T, Ito Y, Akimitsu J |
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Journal of the Physical Society of Japan 46 (1979) 1616-1621 |
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Polarized neutron diffraction study of Fe2P single crystal |
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Locality: synthetic |
|
Sample: T = 295 K |
|
_database_code_amcsd 0014170 |
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5.868 5.868 3.458 90 90 120 P-62m |
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atom x y z |
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Fe1 .255 0 0 |
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Fe2 .596 0 .5 |
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P1 1/3 2/3 0 |
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P2 0 0 .5 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Barringerite |
|
Fujii H, Komura S, Takeda T, Okamoto T, Ito Y, Akimitsu J |
| |
Journal of the Physical Society of Japan 46 (1979) 1616-1621 |
|
Polarized neutron diffraction study of Fe2P single crystal |
|
Locality: synthetic |
|
Sample: T = 85 K |
|
_database_code_amcsd 0014171 |
|
5.877 5.877 3.437 90 90 120 P-62m |
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atom x y z |
|
Fe1 .256 0 0 |
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Fe2 .589 0 .5 |
|
P1 1/3 2/3 0 |
|
P2 0 0 .5 |
|
|
| Download AMC data (View Text File)
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| |
|
Sonolite |
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Kato T, Ito Y, Hashimoto N |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1989 (1989) 410-430 |
|
The crystal structures of sonolite and jerrygibbsite |
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Locality: Hokkejino mine, Kyoto Prefecture, Honshu, Japan |
|
_database_code_amcsd 0014839 |
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4.872 10.669 14.287 100.30 90 90 P2_1/b |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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MnM1C .5 0 .5 .864 1.04 .00906 .00312 .00115 .00027 -.00055 .00016 |
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MgM1C .5 0 .5 .08 1.04 .00906 .00312 .00115 .00027 -.00055 .00016 |
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CaM1C .5 0 .5 .05 1.04 .00906 .00312 .00115 .00027 -.00055 .00016 |
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FeM1C .5 0 .5 .006 1.04 .00906 .00312 .00115 .00027 -.00055 .00016 |
|
MnM1N .4953 .9473 .2733 .884 .86 .00748 .00246 .00100 .00036 -.00035 -.00065 |
|
MgM1N .4953 .9473 .2733 .06 .86 .00748 .00246 .00100 .00036 -.00035 -.00065 |
|
CaM1N .4953 .9473 .2733 .05 .86 .00748 .00246 .00100 .00036 -.00035 -.00065 |
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FeM1N .4953 .9473 .2733 .006 .86 .00748 .00246 .00100 .00036 -.00035 -.00065 |
|
MnM25 .0091 .1393 .1717 .884 .80 .00953 .00162 .00094 .00035 .00017 -.00018 |
|
MgM25 .0091 .1393 .1717 .06 .80 .00953 .00162 .00094 .00035 .00017 -.00018 |
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CaM25 .0091 .1393 .1717 .05 .80 .00953 .00162 .00094 .00035 .00017 -.00018 |
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FeM25 .0091 .1393 .1717 .006 .80 .00953 .00162 .00094 .00035 .00017 -.00018 |
|
MnM26 .5128 .2537 .3880 .874 .72 .00760 .00147 .00093 -.00012 -.00011 -.00023 |
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MgM26 .5128 .2537 .3880 .07 .72 .00760 .00147 .00093 -.00012 -.00011 -.00023 |
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CaM26 .5128 .2537 .3880 .05 .72 .00760 .00147 .00093 -.00012 -.00011 -.00023 |
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FeM26 .5128 .2537 .3880 .006 .72 .00760 .00147 .00093 -.00012 -.00011 -.00023 |
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MnM3 .4860 .8738 .0416 .743 1.17 .01163 .00293 .00132 .00020 -.00009 -.00009 |
|
MgM3 .4860 .8738 .0416 .21 1.17 .01163 .00293 .00132 .00020 -.00009 -.00009 |
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CaM3 .4860 .8738 .0416 .042 1.17 .01163 .00293 .00132 .00020 -.00009 -.00009 |
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FeM3 .4860 .8738 .0416 .005 1.17 .01163 .00293 .00132 .00020 -.00009 -.00009 |
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Sil .0740 .0673 .3897 .49 .00359 .00160 .00054 .00015 .00014 -.00025 |
|
Si2 .0775 .1751 .8359 .46 .00293 .00116 .00076 .00016 -.00013 -.00034 |
|
O11 .7417 .0635 .3880 .74 .00668 .00212 .00083 -.00058 -.00014 -.00056 |
|
O12 .2837 .4264 .3875 .50 .00658 .00099 .00069 .00050 .00010 -.00062 |
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O13 .2120 .1141 .2973 .63 .00355 .00214 .00088 .00057 .00050 -.00022 |
|
O14 .2138 .1563 .4824 .70 .00581 .00226 .00070 .00049 -.00042 -.00047 |
|
O21 .2468 .3239 .1623 .81 .00436 .00279 .00108 -.00008 .00043 -.00000 |
|
O22 .7814 .9639 .1622 .89 .00871 .00178 .00128 -.00004 .00012 -.00003 |
|
O23 .7151 .2818 .2580 .71 .00712 .00177 .00084 .00077 -.00042 -.00025 |
|
O24 .7206 .2319 .0732 .69 .00741 .00129 .00118 .00055 -.00036 -.00088 |
|
OH .2576 .0440 .0532 1.20 .01274 .00266 .00203 .00194 .00341 .00021 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Jerrygibbsite |
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Kato T, Ito Y, Hashimoto N |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1989 (1989) 410-430 |
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The crystal structures of sonolite and jerrygibbsite |
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Locality: Franklin, New Jersey |
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Note: O12 z-coordinate changed to reproduce reported bond lengths |
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_database_code_amcsd 0014840 |
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4.875 10.709 28.18 90 90 90 Pbn2_1 |
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atom x y z Biso |
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MnM1 -.0020 .3804 .25 .63 |
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MnM2 -.0003 .3725 .1370 .69 |
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MnM3 -.0039 .3658 .3619 .62 |
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MnM4 .0157 .0976 .0817 .86 |
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MnM5 .0013 .6494 .4087 .84 |
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MnM6 -.0113 .6567 .1927 .64 |
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MnM7 .0091 .0910 .3010 .81 |
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MnM8 -.0187 .3722 .0202 .92 |
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MnM9 -.0063 .3578 .4782 .76 |
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Si1 .0748 .9681 .1942 .66 |
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Si2 -.0647 .7812 .3016 .73 |
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Si3 .0847 .9618 .4171 .94 |
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Si4 -.0795 .7773 .0806 .84 |
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O1 .7435 .9673 .1949 1.14 |
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O2 .2630 .7724 .3026 1.45 |
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O3 .2082 .8216 .1974 .29 |
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O4 .7951 .9177 .3030 .95 |
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O5 .2280 .0414 .1434 2.13 |
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O6 .7860 .7031 .3494 .95 |
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O7 .2202 .0371 .2338 .63 |
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O8 .7816 .7189 .2529 1.73 |
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O9 .2656 .8039 .0814 2.28 |
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O10 .7685 .9718 .4207 .89 |
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O11 .7728 .9228 .0788 .83 |
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O12 .2412 .8098 .4199 1.55 |
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O13 .7835 .7097 .1274 1.29 |
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O14 .2256 .0367 .3682 2.26 |
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O15 .7949 .7225 .0379 .84 |
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O16 .2288 .0308 .4674 1.03 |
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OH1 .7705 .9730 .5189 2.03 |
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OH2 .7615 .2255 .4704 2.77 |
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