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Jagowerite |
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Meagher E P, Gibbons C S, Trotter J |
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American Mineralogist 59 (1974) 291-295 |
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The crystal structure of jagowerite: BaAl2P2O8(OH)2 |
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_database_code_amcsd 0000398 |
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6.049 6.964 4.971 116.51 86.06 112.59 P-1 |
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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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Ba 0 0 0 .0065 .0057 .0060 .00144 .00102 .00159 |
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Al .3670 .7484 .4527 .0018 .0028 .0038 .0014 .0004 .0011 |
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P .8033 .5917 .2715 .0016 .0022 .0026 .0012 .0005 .0006 |
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O1 .7450 .5331 -.0573 .0057 .0049 .0039 .0025 .0004 .0018 |
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O2 .7665 .3707 .2985 .0045 .0040 .0068 .0020 .0007 .0026 |
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O3 .0666 .7729 .3842 .0024 .0039 .0086 .0015 .0053 .0020 |
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O4 .6514 .7156 .4795 .0035 .0039 .0068 .0024 .0003 .0010 |
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OH .5280 .9419 .2389 .0050 .0033 .0041 .0015 .0004 .0010 |
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Pyrope |
|
Meagher E P |
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American Mineralogist 60 (1975) 218-228 |
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The crystal structures of pyrope and grossularite at elevated temperatures |
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T = 25 deg C |
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garnet |
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_database_code_amcsd 0000446 |
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11.456 11.456 11.456 90 90 90 Ia-3d |
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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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Mg .125 0 .25 .00072 .00231 .00231 0 0 .00065 |
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Al 0 0 0 .4 |
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Si 0 .25 .375 .00038 .00038 .00087 0 0 0 |
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O .0328 .0503 .6534 .00158 .00038 .00073 .00014 -.0001 .00031 |
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Pyrope |
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Meagher E P |
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American Mineralogist 60 (1975) 218-228 |
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The crystal structures of pyrope and grossularite at elevated temperatures |
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T = 350 deg C |
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garnet |
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_database_code_amcsd 0000447 |
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11.490 11.490 11.490 90 90 90 Ia-3d |
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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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Mg .125 0 .25 .00179 .00300 .00300 0 0 .00034 |
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Al 0 0 0 .71 |
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Si 0 .25 .375 .00065 .00065 .00140 0 0 0 |
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O .0335 .0499 .6534 .00223 .00217 .00099 -.00008 .00021 -.00027 |
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Pyrope |
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Meagher E P |
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American Mineralogist 60 (1975) 218-228 |
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The crystal structures of pyrope and grossularite at elevated temperatures |
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T = 550 deg C |
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garnet |
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_database_code_amcsd 0000448 |
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11.507 11.507 11.507 90 90 90 Ia-3d |
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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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Mg .125 0 .25 .00112 .00536 .00536 0 0 .00168 |
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Al 0 0 0 .75 |
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Si 0 .25 .375 .00177 .00177 .00002 0 0 0 |
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O .0331 .0493 .6536 .00147 .00176 .00182 -.00003 -.00060 .00033 |
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Pyrope |
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Meagher E P |
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American Mineralogist 60 (1975) 218-228 |
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The crystal structures of pyrope and grossularite at elevated temperatures |
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T = 750 deg C |
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garnet |
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_database_code_amcsd 0000449 |
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11.530 11.530 11.530 90 90 90 Ia-3d |
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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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Mg .125 0 .25 .00194 .00552 .00552 0 0 .00156 |
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Al 0 0 0 1.12 |
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Si 0 .25 .375 .00146 .00146 .00127 0 0 0 |
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O .0332 .0489 .6535 .00288 .00323 .00252 .00003 -.00059 -.00015 |
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Grossular |
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Meagher E P |
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American Mineralogist 60 (1975) 218-228 |
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The crystal structures of pyrope and grossularite at elevated temperatures |
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T = 25 deg C |
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garnet |
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_database_code_amcsd 0000450 |
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11.846 11.846 11.846 90 90 90 Ia-3d |
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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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Ca .125 0 .25 .00073 .00068 .00068 0 0 .00006 |
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Al 0 0 0 .4 |
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Si 0 .25 .375 .00014 .00014 .00135 0 0 0 |
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O .038 .0447 .6512 .00077 .00032 .00089 -.00045 -.00035 .00009 |
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Grossular |
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Meagher E P |
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American Mineralogist 60 (1975) 218-228 |
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The crystal structures of pyrope and grossularite at elevated temperatures |
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T = 365 deg C |
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garnet |
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_database_code_amcsd 0000451 |
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11.880 11.880 11.880 90 90 90 Ia-3d |
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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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Ca .125 0 .25 .00056 .00203 .00203 0 0 .00016 |
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Al 0 0 0 .63 |
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Si 0 .25 .375 .00207 .00207 .00008 0 0 0 |
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O .0384 .0449 .6512 .00151 .00119 .00161 -.00017 -.00009 .00001 |
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Grossular |
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Meagher E P |
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American Mineralogist 60 (1975) 218-228 |
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The crystal structures of pyrope and grossularite at elevated temperatures |
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garnet |
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T = 675 deg C |
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_database_code_amcsd 0000452 |
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11.917 11.917 11.917 90 90 90 Ia-3d |
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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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Ca .125 0 .25 .00089 .00264 .00264 0 0 .000005 |
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Al 0 0 0 .94 |
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Si 0 .25 .375 .00209 .00209 .00110 0 0 0 |
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O .0381 .045 .6515 .00233 .00208 .00148 -.00008 .00002 .000210 |
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Pellyite |
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Meagher E P |
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American Mineralogist 61 (1976) 67-73 |
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The atomic arrangement of pellyite: Ba2Ca(Fe,Mg)2Si6O17 |
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_database_code_amcsd 0000493 |
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15.677 7.15 14.209 90 90 90 Cmcm |
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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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Ba .1374 .3326 .25 .00077 .00480 .00138 -.00054 0 0 |
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Fe .2922 0 0 .74 .00055 .00442 .00042 0 0 .00039 |
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Mg .2922 0 0 .11 .00055 .00442 .00042 0 0 .00039 |
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Mn .2922 0 0 .09 .00055 .00442 .00042 0 0 .00039 |
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Zn .2922 0 0 .06 .00055 .00442 .00042 0 0 .00039 |
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Al1 .3477 .2982 .1413 .05 .00085 .00235 .00058 -.00012 .00026 .00011 |
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Si1 .3477 .2982 .1413 .95 .00085 .00235 .00058 -.00012 .00026 .00011 |
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Si2 0 .0612 .1080 .00061 .00264 .00057 0 0 -.00007 |
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Ca .5 0 0 .00076 .00405 .00086 0 0 -.00320 |
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O1 0 0 0 .00412 .01663 .00037 0 0 .00015 |
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O2 .3853 .1303 .0798 .00113 .00602 .00172 .00075 .00042 -.00082 |
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O3 .0867 -.0264 .1521 .00266 .00663 .00234 .00181 -.00134 -.00156 |
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O4 .2559 .3690 .1079 .00184 .01004 .00168 .00092 .00020 .00199 |
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O5 .3330 .2189 .25 .00187 .00465 .00168 -.00030 0 0 |
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O6 0 .2804 .1286 .00130 .00165 .00197 0 0 .00069 |
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Liebenbergite |
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Lager G A, Meagher E P |
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American Mineralogist 63 (1978) 365-377 |
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High-temperature structural study of six olivines |
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T = 25 deg C, synthetic Ni2SiO4 |
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_database_code_amcsd 0000642 |
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4.726 10.118 5.913 90 90 90 Pbnm |
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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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Ni1 0 0 0 .0055 .0006 .0020 0 -.0002 -.0003 |
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Ni2 .9924 .2738 .25 .0060 .0001 .0032 -.0001 0 0 |
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Si .4276 .0944 .25 .0051 .0002 .0025 .0001 0 0 |
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O1 .7703 .0935 .25 .0026 .0011 .0065 -.0003 0 0 |
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O2 .2197 .4455 .25 .0085 .0003 .0014 .0007 0 0 |
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O3 .2754 .1633 .031 .0073 .0012 .0025 -.0002 .0010 0.0001 |
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| |
|
Liebenbergite |
|
Lager G A, Meagher E P |
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American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
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T = 300 deg C, synthetic Ni2SiO4 |
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_database_code_amcsd 0000643 |
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4.744 10.151 5.933 90 90 90 Pbnm |
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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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Ni1 0 0 0 .0076 .0019 .0034 -.0002 -.0005 -.0005 |
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Ni2 .9925 .2745 .25 .0084 .0015 .0043 -.0001 0 0 |
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Si .4272 .0947 .25 .0036 .0012 .0051 .0001 0 0 |
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O1 .7697 .0923 .25 .0079 .0022 .0104 .0001 0 0 |
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O2 .2187 .4454 .25 .0093 .0010 .0118 .0017 0 0 |
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O3 .2770 .1632 .0324 .0098 .0035 .0047 -.0008 -.0004 .0013 |
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| |
|
Liebenbergite |
|
Lager G A, Meagher E P |
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American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
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T = 600 deg C, synthetic Ni2SiO4 |
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_database_code_amcsd 0000644 |
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4.760 10.179 5.951 90 90 90 Pbnm |
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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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Ni1 0 0 0 .0104 .0029 .0056 -.0005 -.0007 -.0008 |
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Ni2 .9922 .2746 .25 .0125 .0022 .0071 .0001 0 0 |
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Si .4276 .0941 .25 .0054 .0016 .0066 .0008 0 0 |
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O1 .7693 .0930 .25 .0108 .0035 .0079 -.0001 0 0 |
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O2 .2163 .4459 .25 .0171 .0018 .0065 .0025 0 0 |
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O3 .2778 .1630 .0328 .0148 .0035 .0091 .0005 -.0009 .0005 |
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|
| |
|
Liebenbergite |
|
Lager G A, Meagher E P |
|
American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
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T = 900 deg C, synthetic Ni2SiO4 |
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_database_code_amcsd 0000645 |
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4.775 10.216 5.971 90 90 90 Pbnm |
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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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Ni1 0 0 0 .0133 .0039 .0100 -.0004 -.0012 -.0009 |
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Ni2 .9919 .2750 .25 .0162 .0029 .0120 .0001 0 0 |
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Si .4277 .0943 .25 .0076 .0024 .0091 0 0 0 |
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O1 .7682 .0934 .25 .0105 .0048 .0144 -.0005 0 0 |
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O2 .2166 .4464 .25 .0204 .0022 .0133 .0021 0 0 |
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O3 .2787 .1631 .0333 .0181 .0048 .0110 -.0001 -.0018 .0011 |
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|
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Monticellite |
|
Lager G A, Meagher E P |
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American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
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T = 25 deg C, sample is from Crestmore, California, USA |
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Note: Si-y altered to reproduce reported bond lengths |
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_database_code_amcsd 0000646 |
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4.825 11.111 6.383 90 90 90 Pbnm |
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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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Mg 0 0 0 .93 .0024 .0006 .0022 -.0003 -.0007 -.0001 |
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Fe 0 0 0 .07 .0024 .0006 .0022 -.0003 -.0007 -.0001 |
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Ca .9771 .2766 .25 .0058 .0009 .0011 .0001 0 0 |
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Si .4110 .0815 .25 .0024 .0007 .0018 -.0002 0 0 |
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O1 .7460 .0768 .25 .0026 .0020 .0009 -.0005 0 0 |
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O2 .2466 .4491 .25 .0027 .0004 .0071 .0006 0 0 |
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O3 .2725 .1466 .0451 .0044 .0016 .0029 .0008 -.0008 .0002 |
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Monticellite |
|
Lager G A, Meagher E P |
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American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
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T = 335 deg C, sample is from Crestmore, California, USA |
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_database_code_amcsd 0000647 |
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4.834 11.147 6.409 90 90 90 Pbnm |
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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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Mg 0 0 0 .93 .0092 .0017 .0031 -.0005 -.0023 -.0001 |
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Fe 0 0 0 .07 .0092 .0017 .0031 -.0005 -.0023 -.0001 |
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Ca .9764 .2774 .25 .0117 .0015 .0049 .0003 0 0 |
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Si .4091 .0817 .25 .0041 .0014 .0046 .0002 0 0 |
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O1 .7434 .0776 .25 .0032 .0032 .0112 -.0008 0 0 |
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O2 .2476 .4501 .25 .0117 .0014 .0075 .0010 0 0 |
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O3 .2738 .1473 .0472 .0095 .0024 .0060 .0000 .0014 .0010 |
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|
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Monticellite |
|
Lager G A, Meagher E P |
|
American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
|
T = 615 deg C, sample is from Crestmore, California, USA |
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_database_code_amcsd 0000648 |
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4.848 11.176 6.436 90 90 90 Pbnm |
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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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Mg 0 0 0 .93 .0157 .0033 .0067 -.0012 -.0028 .0001 |
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Fe 0 0 0 .07 .0157 .0033 .0067 -.0012 -.0028 .0001 |
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Ca .9759 .2781 .25 .0175 .0024 .0088 .0007 0 0 |
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Si .4087 .0824 .25 .0083 .0022 .0083 -.0002 0 0 |
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O1 .7428 .0785 .25 .0088 .0049 .0163 -.0006 0 0 |
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O2 .2463 .4509 .25 .0149 .0023 .0112 .0011 0 0 |
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O3 .2731 .1476 .0472 .0175 .0033 .0096 .0002 -.0001 .0011 |
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|
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|
| |
|
Monticellite |
|
Lager G A, Meagher E P |
|
American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
|
T = 795 deg C, sample is from Crestmore, California, USA |
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_database_code_amcsd 0000649 |
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4.857 11.199 6.454 90 90 90 Pbnm |
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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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Mg 0 0 0 .93 .0166 .0041 .0130 -.0015 -.0042 -.0003 |
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Fe 0 0 0 .07 .0166 .0041 .0130 -.0015 -.0042 -.0003 |
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Ca .9753 .2789 .25 .0215 .0032 .0130 .0007 0 0 |
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Si .4076 .0829 .25 .0107 .0029 .0108 -.0003 0 0 |
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O1 .7398 .0785 .25 .0137 .0061 .0218 0 0 0 |
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O2 .2463 .4521 .25 .0147 .0030 .0162 .0001 0 0 |
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O3 .2729 .1479 .0477 .0232 .0038 .0135 .0009 -.0005 .0016 |
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| |
|
Glaucochroite |
|
Lager G A, Meagher E P |
|
American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
|
T = 25 deg C |
|
_database_code_amcsd 0000650 |
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4.913 11.151 6.488 90 90 90 Pbnm |
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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 0 .85 .0037 .0015 .0031 -.0003 -.0007 -.0003 |
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Mg1 0 0 0 .10 .0037 .0015 .0031 -.0003 -.0007 -.0003 |
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Zn1 0 0 0 .05 .0037 .0015 .0031 -.0003 -.0007 -.0003 |
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Ca2 .9803 .2780 .25 .98 .0039 .0010 .0020 -.0001 0 0 |
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Mn2 .9803 .2780 .25 .02 .0039 .0010 .0020 -.0001 0 0 |
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Si .4161 .0868 .25 .0023 .0009 .0030 -.0005 0 0 |
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O1 .7466 .0843 .25 .0036 .0016 .0041 -.0007 0 0 |
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O2 .2305 .4528 .25 .0052 .0008 .0053 .0010 0 0 |
|
O3 .2818 .1527 .0493 .0056 .0014 .0029 .0002 .0001 .0003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Glaucochroite |
|
Lager G A, Meagher E P |
|
American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
|
T = 300 deg C |
|
_database_code_amcsd 0000651 |
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4.924 11.178 6.504 90 90 90 Pbnm |
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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 .00 .85 .0117 .0027 .0059 -.0005 -.0025 -.0005 |
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Mg1 0 0 .00 .10 .0117 .0027 .0059 -.0005 -.0025 -.0005 |
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Zn1 0 0 .00 .05 .0117 .0027 .0059 -.0005 -.0025 -.0005 |
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Ca2 .9797 .2789 .25 .98 .0111 .0016 .0040 -.0002 0 0 |
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Mn2 .9797 .2789 .25 .02 .0111 .0016 .0040 -.0002 0 0 |
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Si .4150 .0875 .25 .0093 .0017 .0037 -.0003 0 0 |
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O1 .7452 .0841 .25 .0128 .0028 .0071 .0004 0 0 |
|
O2 .2277 .4542 .25 .0057 .0022 .0066 .0004 0 0 |
|
O3 .2827 .1530 .05 .0106 .0025 .0053 .0006 .0005 .0000 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Glaucochroite |
|
Lager G A, Meagher E P |
|
American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
|
T = 600 deg C |
|
_database_code_amcsd 0000652 |
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4.937 11.212 6.532 90 90 90 Pbnm |
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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 0 .85 .0199 .0046 .0094 -.0012 -.0029 -.0010 |
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Mg1 0 0 0 .10 .0199 .0046 .0094 -.0012 -.0029 -.0010 |
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Zn1 0 0 0 .05 .0199 .0046 .0094 -.0012 -.0029 -.0010 |
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Ca2 .9805 .2797 .25 .98 .0175 .0027 .0081 .0006 0 0 |
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Mn2 .9805 .2797 .25 .02 .0175 .0027 .0081 .0006 0 0 |
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Si .4156 .0880 .25 .0148 .0027 .0064 -.0006 0 0 |
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O1 .7429 .0840 .25 .0146 .0039 .0123 .0012 0 0 |
|
O2 .2312 .4555 .25 .0223 .0031 .0099 .0002 0 0 |
|
O3 .2819 .1539 .0519 .0174 .0031 .0114 -.0001 .0004 .0012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Glaucochroite |
|
Lager G A, Meagher E P |
|
American Mineralogist 63 (1978) 365-377 |
|
High-temperature structural study of six olivines |
|
T = 800 deg C |
|
_database_code_amcsd 0000653 |
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4.953 11.237 6.543 90 90 90 Pbnm |
|
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 0 .85 .0246 .0060 .0121 -.0014 -.0046 -.0011 |
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Mg1 0 0 0 .10 .0246 .0060 .0121 -.0014 -.0046 -.0011 |
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Zn1 0 0 0 .05 .0246 .0060 .0121 -.0014 -.0046 -.0011 |
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Ca2 .9806 .2802 .25 .98 .0239 .0034 .0096 0 0 0 |
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Mn2 .9806 .2802 .25 .02 .0239 .0034 .0096 0 0 0 |
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Si .4153 .0895 .25 .0166 .0035 .0101 -.0012 0 0 |
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O1 .7378 .0840 .25 .0239 .0056 .0106 .0023 0 0 |
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O2 .2311 .4549 .25 .0231 .0034 .0154 -.0017 0 0 |
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O3 .2831 .1539 .0526 .0250 .0052 .0093 .0009 .0000 .0018 |
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Cordierite |
|
Meagher E P, Gibbs G V |
|
The Canadian Mineralogist 15 (1977) 43-49 |
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The polymorphism of cordierite: II. The crystal structure of indialite |
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_database_code_amcsd 0005136 |
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9.800 9.800 9.345 90 90 120 P6/mcc |
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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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SiT1 .5 .5 .25 .28 .00212 .00213 .00426 .00083 0 0 |
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AlT1 .5 .5 .25 .72 .00212 .00213 .00426 .00083 0 0 |
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SiT2 .3727 .2668 0 .70 .00346 .00363 .00440 .00204 0 0 |
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AlT2 .3727 .2668 0 .30 .00346 .00363 .00440 .00204 0 0 |
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MgM 1/3 2/3 .25 .68 .00478 .00478 .00771 .00239 0 0 |
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FeM 1/3 2/3 .25 .32 .00478 .00478 .00771 .00239 0 0 |
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O1 .4851 .3494 .1445 .00298 .00286 .00632 .00099 -.00079 .00005 |
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O2 .2305 .3093 0 .00793 .00821 .00814 .00649 0 0 |
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Brookite |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structures of rutile and brookite at high temperature |
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Sample at 25 degrees C |
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_database_code_amcsd 0005160 |
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9.174 5.449 5.138 90 90 90 Pbca |
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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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Ti .1289 .0972 .8628 .0013 .0038 .0022 -.0000 .0001 -.0002 |
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O1 .0095 .1491 .1835 .0017 .0045 .0026 -.0004 .0007 -.0008 |
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O2 .2314 .1110 .5366 .0007 .0076 .0044 .0006 .0005 .0013 |
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Brookite |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structures of rutile and brookite at high temperature |
|
Sample at 280 degrees C |
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_database_code_amcsd 0005161 |
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9.175 5.459 5.149 90 90 90 Pbca |
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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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Ti .1290 .0985 .8627 .0029 .0065 .0048 -.0002 .0001 -.0000 |
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O1 .0096 .1490 .1832 .0025 .0871 .0062 -.0008 .0007 -.0014 |
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O2 .2312 .1118 .5358 .0030 .0088 .0055 .0008 .0004 .0008 |
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|
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|
| |
|
Brookite |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structures of rutile and brookite at high temperature |
|
Sample at 425 degrees C |
|
_database_code_amcsd 0005162 |
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9.191 5.463 5.157 90 90 90 Pbca |
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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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Ti .1289 .0992 .8628 .0036 .0081 .0060 -.0002 .0004 .0001 |
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O1 .0098 .149 .1838 .0034 .0106 .0079 -.0012 .0011 -.0016 |
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O2 .2312 .1116 .5362 .0036 .0119 .0070 .0015 .0010 .0015 |
|
|
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|
| |
|
Brookite |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structures of rutile and brookite at high temperatures |
|
Sample at 625 degrees C |
|
_database_code_amcsd 0005163 |
|
9.211 5.472 5.171 90 90 90 Pbca |
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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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Ti .1290 .0999 .8628 .0040 .0110 .0093 -.0001 .0000 .0001 |
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O1 .0098 .1484 .1831 .0034 .0143 .0104 -.0025 .0004 -.0015 |
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O2 .2322 .1117 .5366 .0039 .0155 .0010 .0023 .0008 .0001 |
|
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|
| |
|
Rutile |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structure of rutile and brookite at high temperature |
|
Sample at 25 degrees C |
|
_database_code_amcsd 0005164 |
|
4.593 4.593 2.959 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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Ti 0 0 0 .42 .0065 .0065 .0046 -.0001 0 0 |
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O .3051 .3051 0 .6 .0077 .0077 .0098 -.0014 0 0 |
|
|
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|
| |
|
Rutile |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structure of rutile and brookite at high temperature |
|
Sample at 300 degrees C |
|
_database_code_amcsd 0005165 |
|
4.603 4.603 2.966 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) |
|
Ti 0 0 0 .86 .0128 .0128 .0117 -.0001 0 0 |
|
O .3045 .3045 0 .81 .0119 .0119 .0119 -.0030 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rutile |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structure of rutile and brookite at high temperature |
|
Sample at 600 degrees C |
|
_database_code_amcsd 0005166 |
|
4.616 4.616 2.977 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) |
|
Ti 0 0 0 1.31 .0184 .0184 .0224 -.0001 0 0 |
|
O .3045 .3045 0 1.29 .0177 .0177 .0243 -.0029 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Rutile |
|
Meagher E P, Lager G A |
|
The Canadian Mineralogist 17 (1979) 77-85 |
|
Polyhedral thermal expansion in the TiO2 polymorphs: Refinement |
|
of the crystal structure of rutile and brookite at high temperature |
|
Sample at 900 degrees C |
|
_database_code_amcsd 0005167 |
|
4.623 4.623 2.986 90 90 90 P4_2/mnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ti 0 0 0 1.59 .0211 .0211 .0322 -.0011 0 0 |
|
O .3052 .3052 0 1.5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Anatase |
|
Horn M, Schwerdtfeger C F, Meagher E P |
|
Zeitschrift fur Kristallographie 136 (1972) 273-281 |
|
Refinement of the structure of anatase at several temperatures |
|
Sample: T = 25 C |
|
Locality: Legenbach quarry, Binnatal, Switzerland |
|
_database_code_amcsd 0010735 |
|
3.7842 3.7842 9.5146 90 90 90 I4_1/amd |
|
atom x y z Biso |
|
Ti 0 0 0 .390 |
|
O 0 0 .2081 .613 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Anatase |
|
Horn M, Schwerdtfeger C F, Meagher E P |
|
Zeitschrift fur Kristallographie 136 (1972) 273-281 |
|
Refinement of the structure of anatase at several temperatures |
|
Sample: T = 300 C |
|
Locality: Legenbach quarry, Binnatal, Switzerland |
|
_database_code_amcsd 0010736 |
|
3.7892 3.7892 9.537 90 90 90 I4_1/amd |
|
atom x y z Biso |
|
Ti 0 0 0 .636 |
|
O 0 0 .2079 .951 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Anatase |
|
Horn M, Schwerdtfeger C F, Meagher E P |
|
Zeitschrift fur Kristallographie 136 (1972) 273-281 |
|
Refinement of the structure of anatase at several temperatures |
|
Sample: T = 600 C |
|
Locality: Legenbach quarry, Binnatal, Switzerland |
|
_database_code_amcsd 0010737 |
|
3.7971 3.7971 9.579 90 90 90 I4_1/amd |
|
atom x y z Biso |
|
Ti 0 0 0 1.030 |
|
O 0 0 .2078 1.483 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Anatase |
|
Horn M, Schwerdtfeger C F, Meagher E P |
|
Zeitschrift fur Kristallographie 136 (1972) 273-281 |
|
Refinement of the structure of anatase at several temperatures |
|
Sample: T = 800 C |
|
Locality: Legenbach quarry, Binnatal, Switzerland |
|
_database_code_amcsd 0010738 |
|
3.8040 3.8040 9.614 90 90 90 I4_1/amd |
|
atom x y z Biso |
|
Ti 0 0 0 1.323 |
|
O 0 0 .2076 1.870 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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