|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 0.0 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018605 |
|
5.5142 5.6634 7.88162 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01265 .0505 .25 .564 .0034 .0053 .00237 -.00062 0 0 |
|
Sn 0 .5 .5 .305 .0021 .0030 .00108 .00001 .00002 .00008 |
|
O1 .0993 .4646 .25 .60 .0058 .0068 .0010 -.0005 0 0 |
|
O2 .6987 .2988 .0520 .56 .0034 .0038 .0032 -.0026 .0011 -.0016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 0.738 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018606 |
|
5.5043 5.6558 7.8687 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01294 .0505 .25 .558 .0045 .0041 .00246 -.00052 0 0 |
|
Sn 0 .5 .5 .298 .0020 .0020 .00111 .00005 -.00001 .00002 |
|
O1 .1009 .4648 .25 .58 .0096 .0026 .0010 -.0005 0 0 |
|
O2 .6981 .2981 .0518 .59 .0008 .0078 .0027 -.0021 .0011 -.0010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 1.50 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018607 |
|
5.4952 5.6486 7.8561 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01276 .0509 .25 .556 .0046 .0042 .00235 .00002 0 0 |
|
Sn 0 .5 .5 .305 .00242 .00285 .00105 -.00001 -.00002 .00010 |
|
O1 .1009 .4637 .25 .63 .0062 .0062 .0014 .0010 0 0 |
|
O2 .6970 .2995 .0514 .59 .0010 .0062 .0035 -.0016 .0007 -.0006 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 2.61 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018608 |
|
5.4824 5.6384 7.8387 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01290 .0515 .25 .525 .0043 .0040 .00227 .00029 0 0 |
|
Sn 0 .5 .5 .287 .00238 .00259 .00099 .00003 .00001 .00005 |
|
O1 .1004 .4633 .25 .49 .0062 .0044 .0006 .0003 0 0 |
|
O2 .6977 .2983 .0526 .57 .0050 .0034 .0026 -.0020 .0001 -.0007 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 3.94 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018609 |
|
5.4676 5.6267 7.8186 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01313 .0517 .25 .531 .0041 .0044 .00223 -.00036 0 0 |
|
Sn 0 .5 .5 .279 .00248 .00236 .00099 .00004 .00001 .00008 |
|
O1 .1014 .4651 .25 .39 .0027 .0056 .0006 -.0003 0 0 |
|
O2 .6967 .2996 .0520 .51 .0040 .0033 .0026 -.0013 .0005 -.0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 5.18 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018610 |
|
5.4538 5.6162 7.8006 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01276 .0520 .25 .514 .0043 .0041 .00209 -.00102 0 0 |
|
Sn 0 .5 .5 .272 .00275 .00189 .00102 .00001 -.00004 .00003 |
|
O1 .1006 .4643 .25 .49 .0068 .0025 .0015 -.0010 0 0 |
|
O2 .6957 .3007 .0524 .45 .0034 .0015 .0031 -.0011 .0005 -.0003 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 5.98 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018611 |
|
5.44480 5.60887 7.78906 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01314 .0528 .25 .545 .0046 .0039 .00249 -.00090 0 0 |
|
Sn 0 .5 .5 .292 .00267 .00223 .00116 .00000 .00005 .00002 |
|
O1 .1019 .4634 .25 .53 .0057 .0049 .0013 -.0012 0 0 |
|
O2 .6958 .2993 .0533 .54 .0045 .0028 .0030 -.0014 .0003 -.0010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Megawite |
| |
Zhao J, Ross N L, Angel R J |
| |
Physics and Chemistry of Minerals 31 (2004) 299-305 |
|
Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from |
|
single-crystal X-ray diffraction |
|
Note: P = 6.73 GPa |
|
Locality: synthetic |
|
_database_code_amcsd 0018612 |
|
5.43626 5.60235 7.77743 90 90 90 Pbnm |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca -.01364 .0528 .25 .489 .0039 .0043 .00194 -.00064 0 0 |
|
Sn 0 .5 .5 .290 .00267 .00242 .00104 .00005 .00014 .00001 |
|
O1 .1023 .4647 .25 .48 .0073 .0032 .0007 -.0006 0 0 |
|
O2 .6961 .2989 .0526 .51 .0034 .0034 .0029 -.0016 .0003 -.0003 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0 |
|
Note: P = 0.0001 GPa |
|
_database_code_amcsd 0017759 |
|
5.4271 14.7619 5.5978 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4810 .1081 .0226 0.73 |
|
FeM 0 0 0 .36 |
|
FeT .9451 .250 .9335 .44 |
|
O1 .2633 .9821 .2368 .47 |
|
O2 .0227 .1406 .0731 .88 |
|
O3 .6001 .250 .8737 .53 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0 |
|
Note: P = 2.249 GPa |
|
_database_code_amcsd 0017760 |
|
5.3956 14.6756 5.5703 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4803 .1082 .0224 .65 |
|
FeM 0 0 0 .35 |
|
FeT .9457 .250 .9347 .41 |
|
O1 .2629 .9830 .2371 .42 |
|
O2 .0255 .1394 .0741 .89 |
|
O3 .5976 .250 .8737 .42 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0 |
|
Note: P = 3.863 GPa |
|
_database_code_amcsd 0017761 |
|
5.3744 14.6175 5.5526 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4808 .1080 .0223 .66 |
|
FeM 0 0 0 .36 |
|
FeT .9459 .250 .9349 .44 |
|
O1 .2621 .9850 .2372 .49 |
|
O2 .0250 .1397 .0734 .89 |
|
O3 .5955 .250 .8746 .66 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0 |
|
Note: P = 5.564 GPa |
|
_database_code_amcsd 0017762 |
|
5.3522 14.5621 5.5354 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4802 .1080 .0218 .51 |
|
FeM 0 0 0 .19 |
|
FeT .9446 .250 .9344 .29 |
|
O1 .2627 .9827 .2371 .31 |
|
O2 .0270 .1404 .073 .62 |
|
O3 .596 .250 .873 .4 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0 |
|
Note: P = 6.326 GPa |
|
_database_code_amcsd 0017763 |
|
5.3422 14.5385 5.5277 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4802 .1083 .0216 .65 |
|
FeM 0 0 0 .35 |
|
FeT .9454 .250 .9351 .46 |
|
O1 .2624 .9829 .2377 .43 |
|
O2 .0273 .1409 .0773 .92 |
|
O3 .5923 .250 .8759 .62 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0 |
|
Note: P = 8.167 GPa |
|
_database_code_amcsd 0017764 |
|
5.3246 14.4819 5.5110 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4802 .1088 .0217 .60 |
|
FeM 0 0 0 .28 |
|
FeT .9455 .250 .9353 .42 |
|
O1 .2617 .9836 .2380 .36 |
|
O2 .0266 .1414 .0761 .72 |
|
O3 .5916 .250 .8756 .61 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0 |
|
Note: P = 9.73 GPa |
|
_database_code_amcsd 0017765 |
|
5.3035 14.4389 5.4979 90 90 90 Pnma |
|
atom x y z Biso |
|
Ca .4804 .1089 .0219 .65 |
|
FeM 0 0 0 .37 |
|
FeT .9449 .250 .9352 .45 |
|
O1 .2622 .9825 .2376 .59 |
|
O2 .0276 .1417 .0756 .90 |
|
O3 .5945 .250 .8756 .52 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.37 |
|
Note: P = 0.0001 GPa |
|
_database_code_amcsd 0017766 |
|
5.4042 14.6835 5.5947 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4840 .10830 .0248 .65 |
|
FeM 0 0 0 .93 .45 |
|
AlM 0 0 0 .07 .45 |
|
FeT .9472 .250 .9318 .70 .34 |
|
AlT .9472 .250 .9318 .30 .34 |
|
O1 .260 .9854 .2402 .70 |
|
O2 .023 .1417 .0711 .79 |
|
O3 .602 .250 .8705 .41 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.37 |
|
Note: P = 2.015 GPa |
|
_database_code_amcsd 0017767 |
|
5.3769 14.6032 5.5712 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4838 .10830 .0240 .63 |
|
FeM 0 0 0 .93 .45 |
|
AlM 0 0 0 .07 .45 |
|
FeT .9468 .250 .9325 .70 .32 |
|
AlT .9468 .250 .9325 .30 .32 |
|
O1 .259 .9844 .2404 .57 |
|
O2 .024 .1419 .0735 .85 |
|
O3 .602 .250 .8691 .41 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.37 |
|
Note: P = 3.729 GPa |
|
_database_code_amcsd 0017768 |
|
5.3549 14.5410 5.5524 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4920 .10822 .0239 .96 |
|
FeM 0 0 0 .93 .72 |
|
AlM 0 0 0 .07 .72 |
|
FeT .9491 .250 .9332 .70 .69 |
|
AlT .9491 .250 .9332 .30 .69 |
|
O1 .264 .9840 .2404 .91 |
|
O2 .026 .1426 .075 1.05 |
|
O3 .598 .250 .877 1.0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.37 |
|
Note: P = 6.267 GPa |
|
_database_code_amcsd 0017769 |
|
5.3246 14.4558 5.5273 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4832 .10832 .0238 .64 |
|
FeM 0 0 0 .93 .47 |
|
AlM 0 0 0 .07 .47 |
|
FeT .9470 .250 .9334 .70 .36 |
|
AlT .9470 .250 .9334 .30 .36 |
|
O1 .264 .9837 .2384 .63 |
|
O2 .0274 .1417 .0729 .64 |
|
O3 .606 .250 .871 .55 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.37 |
|
Note: P = 8.89 GPa |
|
_database_code_amcsd 0017770 |
|
5.2953 14.3759 5.5037 90 90 90 Pnma |
|
atom x y z occ Biso |
|
Ca .4824 .10837 .0233 .54 |
|
FeM 0 0 0 .93 .37 |
|
AlM 0 0 0 .07 .37 |
|
FeT .9459 .250 .9338 .70 .30 |
|
AlT .9459 .250 .9338 .30 .30 |
|
O1 .259 .9826 .2394 .51 |
|
O2 .026 .1420 .0763 .73 |
|
O3 .608 .250 .870 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 0.0001 GPa |
|
_database_code_amcsd 0017771 |
|
5.383 14.610 5.5920 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .491 .10833 .0266 .71 |
|
FeM 0 0 0 .87 .54 |
|
AlM 0 0 0 .13 .54 |
|
FeT .955 .250 .9295 .58 .57 |
|
AlT .955 .250 .9295 .42 .57 |
|
O1 .246 .9861 .256 .58 |
|
O2 .024 .1424 .0699 .67 |
|
O3 .612 .250 .863 .7 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 = 1.49 GPa |
|
_database_code_amcsd 0017772 |
|
5.361 14.5523 5.5958 90 90 90 I2mb |
|
atom x y z occ Biso |
|
Ca .491 .10830 .0261 .69 |
|
FeM 0 0 0 .87 .57 |
|
AlM 0 0 0 .13 .57 |
|
FeT .953 .250 .9300 .58 .56 |
|
AlT .953 .250 .9300 .42 .56 |
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O1 .244 .9862 .256 .72 |
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O2 .026 .1429 .0699 .71 |
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O3 .613 .250 .869 .7 |
|
|
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Brownmillerite |
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Vanpeteghem C B, Angel R J, Zhao J, Ross N L, Redhammer G J, Seifert F |
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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 = 3.21 GPa |
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_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 |
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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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View JMOL 3-D Structure
|
| |
|
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 = 4.511 GPa |
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_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 |
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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 |
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O3 .611 .250 .868 .2 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 = 6.27 GPa |
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_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 |
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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 |
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O1 .247 .9848 .258 .7 |
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O2 .025 .1430 .072 .9 |
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O3 .609 .250 .869 .8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 = 7.73 GPa |
|
_database_code_amcsd 0017776 |
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5.2866 14.3321 5.5163 90 90 90 I2mb |
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atom x y z occ Biso |
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Ca .495 .10827 .0258 .71 |
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FeM 0 0 0 .87 .56 |
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AlM 0 0 0 .13 .56 |
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FeT .958 .250 .9312 .58 .58 |
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AlT .958 .250 .9312 .42 .58 |
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O1 .258 .9844 .253 .67 |
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O2 .037 .1425 .072 .8 |
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O3 .613 .250 .871 .6 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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|
Y3NiAl3Ge2 |
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Zhao J T, Parthe E |
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Acta Crystallographica C46 (1990) 2273-2276 |
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Y3NiAl3Ge2, a quaternary substitution variant of the |
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hexagonal Fe2P type |
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_database_code_amcsd 0010210 |
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6.9481 6.9481 4.1565 90 90 90 P-62m |
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atom x y z Uiso |
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Al .2268 0 .5 .0040 |
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Y .5963 0 0 .0062 |
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Ge 1/3 2/3 .5 .0067 |
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Ni 0 0 0 .0099 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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YAlGe |
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Zhao J T, Parthe E |
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Acta Crystallographica C46 (1990) 2276-2279 |
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Structure of YAlGe and isotypic rare-earth-aluminium germanides |
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_database_code_amcsd 0010211 |
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4.0504 10.440 5.7646 90 90 90 Cmcm |
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atom x y z Uiso |
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Y 0 .3099 .25 .0009 |
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Ge 0 .6058 .25 .0010 |
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Al 0 0 0 .0010 |
|
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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|
SnxPt4SnySb12-y |
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Liang Y, Borrmann H, Baenitz M, Schnelle W, Budnyk S, Zhao J T, Grin Y |
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Inorganic Chemistry 47 (2008) 9489-9496 |
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SnxPt4SnySb12-y: A skutterudite with covalently bonded filler |
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Locality: synthetic |
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_database_code_amcsd 0017604 |
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9.3887 9.3887 9.3887 90 90 90 Im3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pt .25 .25 .25 .00686 .00686 .00686 .00686 .00152 .00152 .00152 |
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Sb .35450 0 .15801 .449 .00987 .0125 .0068 .0103 0 .0021 0 |
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Sn1 .33395 0 .15284 .531 .00905 .0131 .0057 .0083 0 .00063 0 |
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Sn2 .076 .021 .076 .038 .032 .029 .038 .030 -.012 -.010 -.007 |
|
|
| Download AMC data (View Text File)
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|
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|
Na2In2[PO3(OH)]4*H2O |
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Mi J X, Huang Y X, Mao S Y, Huang X D, Wei Z B, Huang Z L, Zhao J T |
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Journal of Solid State Chemistry 157 (2001) 213-219 |
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Hydrothermal synthesis and crystal structure of Na2In2[PO3(OH)]4*H2O with a new structure type |
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_database_code_amcsd 0013995 |
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9.30131 9.4976 9.2685 98.710 98.953 60.228 P-1 |
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atom x y z Uiso |
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Na1 .2266 .2964 .6926 .0269 |
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Na2 .0983 .8026 .2483 .0362 |
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In1 .4593 .2924 .1305 .00687 |
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In2 .0451 .2175 .3705 .00702 |
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P1 .2378 .4559 .4187 .0088 |
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P2 .3371 .0073 .1401 .0096 |
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P3 .2381 .9109 .5960 .0073 |
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P4 .2563 .5854 -.1118 .0087 |
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O1 .6022 .1418 .3030 .0140 |
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O2 -.1005 .0929 .3405 .0142 |
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O3 .1839 .0792 .5531 .0158 |
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O4 .3221 .1608 .0901 .0131 |
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O5 .2930 .4674 .2765 .0165 |
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O6 -.0828 .3850 .5452 .0152 |
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O7 .6077 .4122 .1829 .0142 |
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O8 .6421 .1205 -.0126 .0176 |
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O9 .2197 .3062 .4190 .0149 |
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O10 .3157 .4271 -.0471 .0187 |
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O11 .1862 .0388 .2111 .0146 |
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O12 -.1125 .3966 .2252 .0156 |
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Oh13 .4968 .9304 .2507 .0190 |
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Oh14 .3848 .4291 .5457 .0209 |
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Oh15 .2831 .7861 .4548 .0161 |
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Oh16 .1948 .7293 .0110 .023 |
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Ow17 -.0695 .6965 .1299 .032 |
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H1 .365 .744 .422 .050 |
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H2 .501 .997 .279 .050 |
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H3 .400 .473 .630 .050 |
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H4 .209 .808 .036 .050 |
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H5 .010 .586 .086 .050 |
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H6 -.190 .783 .035 .050 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
(NH4)In(OH)PO4 |
| |
Mao S Y, Li M R, Huang Y X, Mi J X, Chen H H, Wei Z B, Zhao J T |
| |
Journal of Solid State Chemistry 165 (2002) 209-213 |
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Hydrothermal synthesis and crystal structure of the first |
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ammonium indium(III) phosphate NH4In(OH)PO4 with spiral chains of InO4(OH)2 |
|
_database_code_amcsd 0014024 |
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9.416 9.416 11.159 90 90 90 P4_32_12 |
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atom x y z Uiso |
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N .1648 .4837 .0437 .040 |
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H1 .2191 .483 -.014 .048 |
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H2 -.10 -.04 -.118 .060 |
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H3 .167 .407 .077 .048 |
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H4 .084 .499 .020 .048 |
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H5 .189 .546 .091 .048 |
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In1 .09939 .09939 0 .00974 |
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In2 .34691 .34691 -.5 .01004 |
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P .1639 .3104 -.2447 .0092 |
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O1 .2266 .2481 -.3606 .0146 |
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O2 .5028 .1771 -.4941 .0143 |
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O3 .2045 .2116 -.1413 .0171 |
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O4 -.0431 .2753 .0325 .0158 |
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Oh5 -.0456 .0203 -.1243 .0203 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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