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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: bht55_1 |
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Locality: synthetic |
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_database_code_amcsd 0003433 |
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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 .25 .9299 .586 .0027 |
|
AlT .9526 .25 .9299 .414 .0027 |
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O1 .2500 .9858 .2532 .0061 |
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O2 .0247 .1427 .0699 .0089 |
|
O3 .6097 .25 .8685 .0074 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
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: bht50_2 |
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Locality: synthetic |
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_database_code_amcsd 0003434 |
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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 .25 .9300 .561 .0023 |
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AlT .9523 .25 .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 .25 .8677 .0072 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
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: bht070_1 |
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Locality: synthetic |
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_database_code_amcsd 0003435 |
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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 .25 .9296 .486 .0016 |
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AlT .9528 .25 .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 .25 .8652 .0084 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
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: bht120_6 |
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Locality: synthetic |
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_database_code_amcsd 0003436 |
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5.3569 14.5407 5.5735 90 90 90 I2mb |
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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 .25 .92900 .420 .0043 |
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AlT .9528 .25 .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 .25 .8640 .0083 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
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: bht095_2 |
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Locality: synthetic |
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_database_code_amcsd 0003437 |
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5.3510 14.5256 5.5685 90 90 90 I2mb |
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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 .25 .9283 .351 .0027 |
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AlT .9527 .25 .9283 .649 .0027 |
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O1 .2494 .9864 .2529 .0062 |
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O2 .0216 .1433 .0686 .0088 |
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O3 .6146 .25 .8633 .0070 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
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: bht100_2 |
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Locality: synthetic |
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_database_code_amcsd 0003438 |
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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 .25 .9283 .333 .0036 |
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AlT .9524 .25 .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 .25 .8620 .0077 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
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: bht110n1 |
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Locality: synthetic |
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_database_code_amcsd 0003439 |
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5.3369 14.4945 5.5548 90 90 90 I2mb |
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atom x y z occ Uiso |
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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 .25 .9278 .281 .0025 |
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AlT .9526 .25 .9278 .719 .0025 |
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O1 .2486 .9864 .2519 .0061 |
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O2 .0203 .1440 .0674 .0095 |
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O3 .6172 .25 .8608 .0063 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
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 |
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Locality: synthetic |
|
_database_code_amcsd 0003440 |
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5.3269 14.4687 5.5433 90 90 90 I2mb |
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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 .25 .9275 .238 .0030 |
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AlT .9526 .25 .9275 .762 .0030 |
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O1 .2481 .9868 .2535 .0072 |
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O2 .0200 .1437 .0666 .0101 |
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O3 .6168 .25 .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 (permalink)
|
| |
|
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 |
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Locality: synthetic |
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_database_code_amcsd 0003441 |
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5.3093 14.4534 5.5230 90 90 90 I2mb |
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atom x y z occ Uiso |
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Ca .4917 .10850 .02695 .0074 |
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FeM -.0003 0 0 .594 .0049 |
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AlM -.0003 0 0 .406 .0049 |
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FeT .9527 .25 .9270 .147 .0031 |
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AlT .9527 .25 .9270 .853 .0031 |
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O1 .2485 .9871 .2536 .0073 |
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O2 .0196 .1438 .0662 .0110 |
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O3 .6184 .25 .8586 .0070 |
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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 (permalink)
|
| |
|
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 |
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Locality: synthetic |
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_database_code_amcsd 0003442 |
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5.2991 14.4434 5.5099 90 90 90 I2mb |
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atom x y z occ Uiso |
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Ca .4919 .10859 .0266 .0091 |
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FeM -.0004 0 0 .541 .0071 |
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AlM -.0004 0 0 .459 .0071 |
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FeT .9527 .25 .9264 .113 .0054 |
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AlT .9527 .25 .9264 .887 .0054 |
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O1 .2481 .9875 .2522 .0090 |
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O2 .0185 .1438 .0648 .0118 |
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O3 .6183 .25 .8593 .0093 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
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high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
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Locality: synthetic |
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Note: x = 0.55 |
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Note: P = 0.0001 GPa |
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_database_code_amcsd 0017771 |
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5.383 14.610 5.5920 90 90 90 I2mb |
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atom x y z occ Biso |
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Ca .491 .10833 .0266 .71 |
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FeM 0 0 0 .87 .54 |
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AlM 0 0 0 .13 .54 |
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FeT .955 .250 .9295 .58 .57 |
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AlT .955 .250 .9295 .42 .57 |
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O1 .246 .9861 .256 .58 |
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O2 .024 .1424 .0699 .67 |
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O3 .612 .250 .863 .7 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
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Note: x = 0.55 |
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Note: P = 1.49 GPa |
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_database_code_amcsd 0017772 |
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5.361 14.5523 5.5958 90 90 90 I2mb |
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atom x y z occ Biso |
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Ca .491 .10830 .0261 .69 |
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FeM 0 0 0 .87 .57 |
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AlM 0 0 0 .13 .57 |
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FeT .953 .250 .9300 .58 .56 |
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AlT .953 .250 .9300 .42 .56 |
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O1 .244 .9862 .256 .72 |
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O2 .026 .1429 .0699 .71 |
|
O3 .613 .250 .869 .7 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
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Note: P = 3.21 GPa |
|
_database_code_amcsd 0017773 |
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5.3394 14.4853 5.5584 90 90 90 I2mb |
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atom x y z occ Biso |
|
Ca .489 .10824 .0264 .62 |
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FeM 0 0 0 .87 .52 |
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AlM 0 0 0 .13 .52 |
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FeT .952 .250 .9302 .58 .49 |
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AlT .952 .250 .9302 .42 .49 |
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O1 .243 .9853 .259 .66 |
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O2 .028 .1420 .0708 .80 |
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O3 .6178 .250 .871 .6 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 4.511 GPa |
|
_database_code_amcsd 0017774 |
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5.324 14.4380 5.5450 90 90 90 I2mb |
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atom x y z occ Biso |
|
Ca .488 .10849 .0260 .54 |
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FeM 0 0 0 .87 .46 |
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AlM 0 0 0 .13 .46 |
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FeT .952 .250 .93078 .58 .49 |
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AlT .952 .250 .93078 .42 .49 |
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O1 .237 .9842 .260 .54 |
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O2 .025 .1429 .0718 .78 |
|
O3 .611 .250 .868 .2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 6.27 GPa |
|
_database_code_amcsd 0017775 |
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5.303 14.3778 5.5290 90 90 90 I2mb |
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atom x y z occ Biso |
|
Ca .492 .1085 .0256 .72 |
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FeM 0 0 0 .87 .60 |
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AlM 0 0 0 .13 .60 |
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FeT .952 .250 .9309 .58 .58 |
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AlT .952 .250 .9309 .42 .58 |
|
O1 .247 .9848 .258 .7 |
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O2 .025 .1430 .072 .9 |
|
O3 .609 .250 .869 .8 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Brownmillerite |
|
Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
| |
Physics and Chemistry of Minerals 35 (2008) 493-504 |
|
The effect of oxygen vacancies and aluminium substitution on the |
|
high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 |
|
Locality: synthetic |
|
Note: x = 0.55 |
|
Note: P = 7.73 GPa |
|
_database_code_amcsd 0017776 |
|
5.2866 14.3321 5.5163 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .495 .10827 .0258 .71 |
|
FeM 0 0 0 .87 .56 |
|
AlM 0 0 0 .13 .56 |
|
FeT .958 .250 .9312 .58 .58 |
|
AlT .958 .250 .9312 .42 .58 |
|
O1 .258 .9844 .253 .67 |
|
O2 .037 .1425 .072 .8 |
|
O3 .613 .250 .871 .6 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
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 |
|
_database_code_amcsd 0009418 |
|
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)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Brownmillerite |
|
Colville A, Geller S |
|
Acta Crystallographica B28 (1972) 3196-3200 |
|
Crystal structures of Ca2Fe1.43Al0.57O5 and Ca2Fe1.28Al0.72O5 |
|
Locality: synthetic |
|
_cod_database_code 1000040 |
|
_database_code_amcsd 0009431 |
|
5.588 14.61 5.380 90 90 90 Ibm2 |
|
atom x y z occ |
|
Ca1 .0270 .1084 .4910 |
|
Fe1 0 0 0 .85 |
|
Al1 0 0 0 .15 |
|
Fe2 .9293 .25 .9516 .55 |
|
Al2 .9293 .25 .9516 .45 |
|
O1 .2533 .9856 .2520 |
|
O2 .0687 .1429 .0269 |
|
O3 .8668 .25 .6147 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
