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Brownmillerite |
 |
Redhammer G J, Tippelt G, Roth G, Amthauer G |
 |
American Mineralogist 89 (2004) 405-420 |
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Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
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Single-crystal X-ray diffraction at 25 deg C and high temperature |
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X-ray powder diffraction (25 C <= T <= 1000 C) |
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Sample: bx000_1 |
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5.4268 14.7631 5.5969 90 90 90 Pnma |
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atom x y z Uiso |
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Ca .4808 .10798 .0227 .0073 |
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FeM 0 0 0 .0049 |
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FeT .9461 1/4 .93403 .0046 |
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O1 .2628 .9843 .2370 .0070 |
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O2 .0240 .1406 .0735 .0087 |
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O3 .5991 1/4 .8741 .0074 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
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Single-crystal X-ray diffraction at 25 deg C and high temperature |
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X-ray powder diffraction (25 C <= T <= 1000 C) |
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Sample: bht005_2 |
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5.4217 14.7432 5.5960 90 90 90 Pnma |
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atom x y z occ Uiso |
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Ca .48141 .10802 .02331 .0065 |
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FeM 0 0 0 .966 .0033 |
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AlM 0 0 0 .034 .0033 |
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FeT .94628 1/4 .93351 .920 .0026 |
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AlT .94628 1/4 .93351 .080 .0026 |
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O1 .2622 .98432 .2375 .0062 |
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O2 .0236 .14090 .0723 .0082 |
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O3 .5992 1/4 .8736 .0063 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
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X-ray powder diffraction (25 C <= T <= 1000 C) |
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Sample: bht015_1 |
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5.4140 14.7163 5.5947 90 90 90 Pnma |
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atom x y z occ Uiso |
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Ca .48243 .10813 .02388 .0068 |
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FeM 0 0 0 .952 .0036 |
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AlM 0 0 0 .048 .0036 |
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FeT .94682 1/4 .93280 .844 .0032 |
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AlT .94682 1/4 .93280 .156 .0032 |
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O1 .2610 .98458 .2386 .0063 |
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O2 .0232 .1416 .0719 .0087 |
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O3 .6007 1/4 .8720 .0070 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
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X-ray powder diffraction (25 C <= T <= 1000 C) |
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Sample: bht025_2 |
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5.4071 14.6949 5.5941 90 90 90 Pnma |
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atom x y z occ Uiso |
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Ca .4832 .10819 .02402 .0074 |
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FeM 0 0 0 .964 .0050 |
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AlM 0 0 0 .036 .0050 |
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FeT .9472 1/4 .9325 .760 .0031 |
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AlT .9472 1/4 .9325 .240 .0031 |
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O1 .2604 .9847 .2394 .0062 |
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O2 .0223 .1415 .0719 .0092 |
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O3 .6026 1/4 .8711 .0072 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
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Sample: bht030_3 |
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5.4027 14.6779 5.5923 90 90 90 Pnma |
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atom x y z occ Uiso |
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Ca .48378 .10821 .02456 .0089 |
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FeM 0 0 0 .932 .0060 |
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AlM 0 0 0 .068 .0060 |
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FeT .94757 1/4 .93200 .703 .0046 |
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AlT .94757 1/4 .93200 .297 .0046 |
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O1 .2596 .9849 .2404 .0084 |
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O2 .0227 .1419 .0719 .0109 |
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O3 .6034 1/4 .8698 .0099 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
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Sample: bht035_1 |
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5.3986 14.6631 5.5910 90 90 90 Pnma |
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atom x y z occ Uiso |
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Ca .48454 .10834 .02498 .0079 |
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FeM 0 0 0 .906 .0048 |
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AlM 0 0 0 .094 .0048 |
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FeT .94803 1/4 .93142 .686 .0041 |
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AlT .94803 1/4 .93142 .314 .0041 |
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O1 .2589 .98498 .2412 .0077 |
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O2 .0220 .14226 .0713 .0101 |
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O3 .6045 1/4 .8687 .0088 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
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Sample: bht040_2 |
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5.3936 14.6476 5.5899 90 90 90 Pnma |
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atom x y z occ Uiso |
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Ca .48477 .10835 .02493 .0077 |
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FeM 0 0 0 .920 .0048 |
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AlM 0 0 0 .080 .0048 |
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FeT .94805 1/4 .93132 .639 .0038 |
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AlT .94805 1/4 .93132 .361 .0038 |
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O1 .2589 .98509 .2411 .0078 |
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O2 .0215 .1422 .0713 .0101 |
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O3 .6052 1/4 .8686 .0087 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bf80i_2 |
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5.3876 14.6302 5.5877 90 90 90 Pnma |
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atom x y z occ Uiso |
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Ca .48559 .10864 .02569 .0081 |
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FeM 0 0 0 .880 .0048 |
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AlM 0 0 0 .120 .0048 |
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FeT .9490 1/4 .9308 .660 .0049 |
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AlT .9490 1/4 .9308 .340 .0049 |
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O1 .2579 .9852 .2423 .0080 |
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O2 .0206 .1427 .0707 .0101 |
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O3 .6056 1/4 .8683 .0094 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht55_1 |
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5.3808 14.6131 5.5911 90 90 90 I2mb |
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atom x y z occ Uiso |
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Ca .49099 .10817 .02643 .0064 |
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FeM .00101 0 0 .862 .0032 |
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AlM .00101 0 0 .138 .0032 |
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FeT .9526 1/4 .9299 .586 .0027 |
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AlT .9526 1/4 .9299 .414 .0027 |
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O1 .2500 .9858 .2532 .0061 |
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O2 .0247 .1427 .0699 .0089 |
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O3 .6097 1/4 .8685 .0074 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht50_2 |
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5.3832 14.6214 5.5916 90 90 90 I2mb |
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atom x y z occ Uiso |
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Ca .4912 .10820 .02655 .0063 |
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FeM .0011 0 0 .849 .0030 |
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AlM .0011 0 0 .151 .0030 |
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FeT .9523 1/4 .9300 .561 .0023 |
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AlT .9523 1/4 .9300 .439 .0023 |
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O1 .2494 .98593 .2531 .0060 |
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O2 .0238 .1426 .0697 .0085 |
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O3 .6102 1/4 .8677 .0072 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht070_1 |
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5.3714 14.5805 5.5847 90 90 90 I2mb |
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atom x y z occ Uiso |
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Ca .4911 .1083 .0265 .0066 |
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FeM .0006 0 0 .851 .0032 |
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AlM .0006 0 0 .149 .0032 |
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FeT .9528 1/4 .9296 .486 .0016 |
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AlT .9528 1/4 .9296 .514 .0016 |
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O1 .2501 .9860 .2530 .0064 |
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O2 .0240 .1429 .0697 .0097 |
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O3 .6106 1/4 .8652 .0084 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht120_6 |
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5.3569 14.5407 5.5735 90 90 90 I2mb |
|
atom x y z occ Uiso |
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Ca .49115 .10854 .02705 .0076 |
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FeM .0006 0 0 .791 .0047 |
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AlM .0006 0 0 .209 .0047 |
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FeT .9528 1/4 .92900 .420 .0043 |
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AlT .9528 1/4 .92900 .580 .0043 |
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O1 .2494 .98611 .2530 .0074 |
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O2 .0228 .14334 .0691 .0101 |
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O3 .6135 1/4 .8640 .0083 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht095_2 |
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5.3510 14.5256 5.5685 90 90 90 I2mb |
|
atom x y z occ Uiso |
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Ca .4913 .10859 .02718 .0062 |
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FeM .0005 0 0 .783 .0037 |
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AlM .0005 0 0 .217 .0037 |
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FeT .9527 1/4 .9283 .351 .0027 |
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AlT .9527 1/4 .9283 .649 .0027 |
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O1 .2494 .9864 .2529 .0062 |
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O2 .0216 .1433 .0686 .0088 |
|
O3 .6146 1/4 .8633 .0070 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht100_2 |
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5.3469 14.5149 5.5640 90 90 90 I2mb |
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atom x y z occ Uiso |
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Ca .49141 .10855 .02702 .0069 |
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FeM .0006 0 0 .758 .0044 |
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AlM .0006 0 0 .242 .0044 |
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FeT .9524 1/4 .9283 .333 .0036 |
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AlT .9524 1/4 .9283 .667 .0036 |
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O1 .2484 .9865 .2528 .0068 |
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O2 .0215 .1435 .0686 .0093 |
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O3 .6151 1/4 .8620 .0077 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht110n1 |
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5.3369 14.4945 5.5548 90 90 90 I2mb |
|
atom x y z occ Uiso |
|
Ca .4914 .10852 .02709 .0064 |
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FeM .0004 0 0 .733 .0036 |
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AlM .0004 0 0 .267 .0036 |
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FeT .9526 1/4 .9278 .281 .0025 |
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AlT .9526 1/4 .9278 .719 .0025 |
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O1 .2486 .9864 .2519 .0061 |
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O2 .0203 .1440 .0674 .0095 |
|
O3 .6172 1/4 .8608 .0063 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht120n2 |
|
5.3269 14.4687 5.5433 90 90 90 I2mb |
|
atom x y z occ Uiso |
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Ca .4914 .10871 .0271 .0073 |
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FeM .0004 0 0 .684 .0044 |
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AlM .0004 0 0 .316 .0044 |
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FeT .9526 1/4 .9275 .238 .0030 |
|
AlT .9526 1/4 .9275 .762 .0030 |
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O1 .2481 .9868 .2535 .0072 |
|
O2 .0200 .1437 .0666 .0101 |
|
O3 .6168 1/4 .8610 .0082 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht130_2 |
|
5.3093 14.4534 5.5230 90 90 90 I2mb |
|
atom x y z occ Uiso |
|
Ca .4917 .10850 .02695 .0074 |
|
FeM -.0003 0 0 .594 .0049 |
|
AlM -.0003 0 0 .406 .0049 |
|
FeT .9527 1/4 .9270 .147 .0031 |
|
AlT .9527 1/4 .9270 .853 .0031 |
|
O1 .2485 .9871 .2536 .0073 |
|
O2 .0196 .1438 .0662 .0110 |
|
O3 .6184 1/4 .8586 .0070 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Redhammer G J, Tippelt G, Roth G, Amthauer G |
|
American Mineralogist 89 (2004) 405-420 |
|
Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5: |
|
Single-crystal X-ray diffraction at 25 deg C and high temperature |
|
X-ray powder diffraction (25 C <= T <= 1000 C) |
|
Sample: bht140_2 |
|
5.2991 14.4434 5.5099 90 90 90 I2mb |
|
atom x y z occ Uiso |
|
Ca .4919 .10859 .0266 .0091 |
|
FeM -.0004 0 0 .541 .0071 |
|
AlM -.0004 0 0 .459 .0071 |
|
FeT .9527 1/4 .9264 .113 .0054 |
|
AlT .9527 1/4 .9264 .887 .0054 |
|
O1 .2481 .9875 .2522 .0090 |
|
O2 .0185 .1438 .0648 .0118 |
|
O3 .6183 1/4 .8593 .0093 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brownmillerite |
|
Colville A A, Geller S |
 |
Acta Crystallographica B27 (1971) 2311-2315 |
|
The crystal structure of brownmillerite, Ca2FeAlO5 |
|
Locality: synthetic |
|
Note: no bond lengths could be reproduced |
|
5.584 14.60 5.374 90 90 90 Ibm2 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .0273 .1087 .4920 .0045 .0008 .0079 .0001 -.0002 -.0000 |
|
Fe1 0 0 .0000 .76 .0015 .0011 .0029 0 0 .0000 |
|
Fe2 .9283 .25 .9533 .24 .0018 .0004 .0025 0 -.0007 0 |
|
Al1 0 0 .0000 .24 .0015 .0011 .0029 0 0 .0000 |
|
Al2 .9283 .25 .9533 .76 .0018 .0004 .0025 0 -.0007 0 |
|
O1 .2523 .9861 .2491 .0027 .0011 .0069 -.0005 -.0002 -.0005 |
|
O2 .0680 .1439 .0246 .0055 .0012 .0082 .0006 -.0016 .0008 |
|
O3 .8607 .25 .6193 .0036 .0008 .0074 0 -.0007 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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