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Albite |
 |
Smith J V, Artioli G |
 |
American Mineralogist 71 (1986) 727-733 |
|
Low albite, NaAlSi3O8: Neutron diffraction study of crystal structure at 13 K |
|
Locality: Amelia, Virginia, USA |
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Note: T = 13 K |
|
_database_code_amcsd 0001015 |
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8.1151 12.7621 7.1576 94.218 116.803 87.707 C-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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Al1o .00896 .16774 .20773 .00098 .00036 .00109 -.00009 .00049 .00008 |
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Si1m .00359 .82131 .23701 .00084 .00038 .00094 .00003 .00043 .00010 |
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Si2o .69041 .10996 .31323 .00080 .00033 .00113 -.00001 .00040 .00011 |
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Si2m .67890 .88190 .35960 .00087 .00038 .00112 .00000 .00043 .00012 |
|
Na .26470 .98952 .14441 .00162 .00118 .00320 -.00012 .00099 -.00053 |
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OA1 .00565 .12907 .96644 .00203 .00063 .00138 -.00002 .00097 .00023 |
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OA2 .58864 .99755 .27889 .00125 .00039 .00209 -.00005 .00059 .00020 |
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OBo .81264 .10794 .19019 .00157 .00070 .00254 -.00023 .00134 .00004 |
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OBm .81931 .85141 .25924 .00160 .00081 .00313 .00018 .00161 .00013 |
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OCo .01020 .30192 .26814 .00139 .00046 .00255 -.00019 .00079 -.00002 |
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OCm .02294 .69437 .22592 .00147 .00043 .00235 .00018 .00059 .00018 |
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ODo .21013 .10901 .38942 .00158 .00071 .00138 .00012 .00030 .00020 |
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ODm .18503 .86821 .43708 .00157 .00072 .00138 -.00020 .00008 -.00003 |
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Garronite |
|
Artioli G |
|
American Mineralogist 77 (1992) 189-196 |
|
The crystal structure of garronite |
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sample from Goble, Oregon |
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_database_code_amcsd 0001442 |
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9.9266 9.9266 10.3031 90 90 90 I-4m2 |
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atom x y z occ Uiso |
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Al1 .1607 .1607 .5 .375 .039 |
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Si1 .1607 .1607 .5 .625 .039 |
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Al2 .3421 .1579 .25 .375 .051 |
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Si2 .3421 .1579 .25 .625 .051 |
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O11 .1746 0 .5351 .034 |
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O12 .3078 0 .2192 .032 |
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O2 .2922 .2488 .1244 .085 |
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Ca1 0 .352 .094 .197 .110 |
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Ca2 0 .238 .107 .155 .110 |
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Na 0 .281 .223 .10 .08 |
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Wat1 0 0 .159 .117 |
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Wat2 .105 .395 .25 .14 .026 |
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Wat2b .161 .433 .234 .24 .026 |
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Wat3 0 .173 .981 .39 .21 |
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Garronite |
|
Artioli G |
|
American Mineralogist 77 (1992) 189-196 |
|
The crystal structure of garronite |
|
sample from Fara Vicentina, Italy |
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_database_code_amcsd 0001443 |
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9.8712 9.8712 10.2987 90 90 90 I-4m2 |
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atom x y z occ Uiso |
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Al1 .155 .155 .5 .375 .025 |
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Si1 .155 .155 .5 .625 .025 |
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Al2 .340 .160 .25 .375 .018 |
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Si2 .340 .160 .25 .625 .018 |
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O11 .15 0 .55 .029 |
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O12 .30 0 .23 .020 |
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O2 .291 .26 .127 .084 |
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Ca1 0 .407 .080 .262 .04 |
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Ca2 0 .206 .086 .174 .049 |
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Wat1 0 0 .124 .59 .03 |
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Wat1b 0 0 .22 .19 .14 |
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Wat2 .157 .433 .228 .59 .043 |
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Beryl |
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Artioli G, Rinaldi R, Stahl K, Zanazzi P F |
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American Mineralogist 78 (1993) 762-768 |
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Structure refinements of beryl by single-crystal neutron and X-ray diffraction |
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Sample no. 1, morganite, probed with neutrons, T = 30 K |
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_database_code_amcsd 0001602 |
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9.197 9.197 9.202 90 90 120 P6/mcc |
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atom x y z occ Biso |
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Si .3895 .1182 0 0.34 |
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Be .5 0 .25 .888 0.33 |
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Li .5 0 .25 .105 0.33 |
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Al 2/3 1/3 .25 0.26 |
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O1 .3065 .2357 0 0.65 |
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O2 .4988 .1468 .1449 0.62 |
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OW 0 0 .25 .72 2.0 |
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Cs 0 0 .25 .083 2.0 |
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Na 0 0 0 .24 1.5 |
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H .092 .062 .316 .123 5.0 |
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Beryl |
|
Artioli G, Rinaldi R, Stahl K, Zanazzi P F |
|
American Mineralogist 78 (1993) 762-768 |
|
Structure refinements of beryl by single-crystal neutron and X-ray diffraction |
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Sample no. 1, morganite, probed with neutrons, T = 295 K |
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_database_code_amcsd 0001603 |
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9.208 9.208 9.197 90 90 120 P6/mcc |
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atom x y z occ Biso |
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Si .3889 .1182 0 0.29 |
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Be .5 0 .25 .894 0.46 |
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Li .5 0 .25 .106 0.46 |
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Al 2/3 1/3 .25 0.33 |
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O1 .3062 .2351 0 0.85 |
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O2 .49842 .14681 .14499 0.71 |
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OW 0 0 .25 .61 3.6 |
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Cs 0 0 .25 .083 3.6 |
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Na 0 0 0 .24 2.1 |
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H .072 .090 .318 .105 4.0 |
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|
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| |
|
Beryl |
|
Artioli G, Rinaldi R, Stahl K, Zanazzi P F |
|
American Mineralogist 78 (1993) 762-768 |
|
Structure refinements of beryl by single-crystal neutron and X-ray diffraction |
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Sample no. 1, morganite, probed with X-rays, T = 295 K |
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_database_code_amcsd 0001604 |
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9.208 9.208 9.197 90 90 120 P6/mcc |
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atom x y z occ Biso |
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Si .3880 .1165 0 0.32 |
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Be .5 0 .25 .894 0.60 |
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Li .5 0 .25 .106 0.60 |
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Al 2/3 1/3 .25 0.35 |
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O1 .3092 .2364 0 0.87 |
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O2 .4988 .1459 .1454 0.62 |
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Wat 0 0 0 .16 4.9 |
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Cs 0 0 .25 .096 7.8 |
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| |
|
Beryl |
|
Artioli G, Rinaldi R, Stahl K, Zanazzi P F |
|
American Mineralogist 78 (1993) 762-768 |
|
Structure refinements of beryl by single-crystal neutron and X-ray diffraction |
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Sample no. 2, aquamarine, probed with neutrons, T = 295 K |
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_database_code_amcsd 0001605 |
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9.218 9.218 9.197 90 90 120 P6/mcc |
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atom x y z occ Biso |
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Si .3872 .1157 0 0.23 |
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Be .5 0 .25 0.45 |
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Al 2/3 1/3 .25 .985 0.27 |
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Fe 2/3 1/3 .25 .015 0.27 |
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O1 .3098 .2363 0 0.69 |
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O2 .49866 .14541 .14517 0.46 |
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Na 0 0 .25 .016 5.0 |
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OW 0 0 .25 .24 5.0 |
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H 0 0 .165 .13 4.0 |
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|
| |
|
Beryl |
|
Artioli G, Rinaldi R, Stahl K, Zanazzi P F |
|
American Mineralogist 78 (1993) 762-768 |
|
Structure refinements of beryl by single-crystal neutron and X-ray diffraction |
|
Sample no. 2, aquamarine, probed with X-rays, T = 295 K |
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_database_code_amcsd 0001606 |
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9.218 9.218 9.197 90 90 120 P6/mcc |
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atom x y z occ Biso |
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Si .38735 .11563 0 0.24 |
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Be .5 0 .25 0.45 |
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Al 2/3 1/3 .25 .985 0.21 |
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Fe 2/3 1/3 .25 .015 0.21 |
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O1 .3099 .2365 0 0.80 |
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O2 .4986 .1454 .1452 0.47 |
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Wat 0 0 .25 .48 8.5 |
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Penkvilksite |
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Merlino S, Pasero M, Artioli G, Khomyakov A P |
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American Mineralogist 79 (1994) 1185-1193 |
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Penkvilksite, a new kind of silicate structure: OD character, X-ray |
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single-crystal (1M), and powder Rietveld (2O) refinements of two MDO polytypes |
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Note: polytype 2O |
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_database_code_amcsd 0001688 |
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16.3721 8.7492 7.4020 90 90 90 Pnca |
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atom x y z occ Uiso |
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Ti 0 .5 0 .9 .0310 |
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Zr 0 .5 0 .1 .0310 |
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Si1 .0825 .1613 .1247 .0312 |
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Si2 .1567 .4399 .2603 .0161 |
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Na .1023 .6911 .6220 .063 |
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O1 .1599 .2612 .2006 .025 |
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O2 .0501 .0372 .2695 .028 |
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O3 .0074 .2704 .0633 .025 |
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O4 .1162 .0507 -.0389 .033 |
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O5 .1115 .5394 .1052 .021 |
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O6 .25 .5 .2705 .016 |
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OW .1954 .6844 -.1548 .049 |
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H1 .173 .586 -.108 .10 |
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H2 .242 .650 -.232 .14 |
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|
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| |
|
Penkvilksite |
|
Merlino S, Pasero M, Artioli G, Khomyakov A P |
|
American Mineralogist 79 (1994) 1185-1193 |
|
Penkvilksite, a new kind of silicate structure: OD character, X-ray |
|
single-crystal (1M), and powder Rietveld (2O) refinements of two MDO polytypes |
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Note: polytype 1M |
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Data has been corrected according to the ICSD |
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_database_code_amcsd 0001689 |
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8.956 8.727 7.387 90 112.74 90 P2_1/c |
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atom x y z Uiso |
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Ti 0 .5 0 .0072 |
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Si1 .1598 .1599 .1981 .0081 |
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Si2 .3138 .4423 .4067 .0082 |
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Na .1928 .6912 .7136 .0266 |
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O1 .3136 .2621 .3462 .0124 |
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O2 .1032 .0379 .3202 .0118 |
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O3 .0207 .2781 .0677 .0119 |
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O4 .2347 .0519 .0704 .0126 |
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O5 .2091 .5387 .2153 .0109 |
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O6 .5 0 0 .0142 |
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OW .3696 .6888 .0286 .0451 |
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H1 .330 .605 .093 .17 |
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H2 .488 .667 .066 .17 |
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Forsterite |
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Artioli G, Rinaldi R, Wilson C C, Zanazzi P F |
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American Mineralogist 80 (1995) 197-200 |
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High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal |
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neutron diffraction study |
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T = room temperature |
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Atomic parameters obtained from the ICSD |
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_database_code_amcsd 0001718 |
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4.740 10.230 5.960 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .879 .0053 .0049 .0058 -.0012 -.0004 -.0005 |
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Fe1 0 0 0 .121 .0053 .0049 .0058 -.0012 -.0004 -.0005 |
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Mg2 .9897 .2788 .25 .881 .0073 .0049 .0060 .0006 0 0 |
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Fe2 .9897 .2788 .25 .119 .0073 .0049 .0060 .0006 0 0 |
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Si .4275 .0937 .25 .0039 .0017 .0039 .0011 0 0 |
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O1 .7666 .0909 .25 .0050 .0072 .0060 .0007 0 0 |
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O2 .2207 .4487 .25 .0069 .0018 .0071 .0002 0 0 |
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O3 .2788 .1637 .0337 .0068 .0058 .0062 .0002 .0002 .0010 |
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|
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|
| |
|
Forsterite |
|
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F |
|
American Mineralogist 80 (1995) 197-200 |
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High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal |
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neutron diffraction study |
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T = 880 C |
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Atomic parameters obtained from the ICSD |
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_database_code_amcsd 0001719 |
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4.76 10.33 6.05 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .868 .0303 .0229 .0197 .0022 -.0050 -.0023 |
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Fe1 0 0 0 .132 .0303 .0229 .0197 .0022 -.0050 -.0023 |
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Mg2 .9922 .2782 .25 .892 .0251 .0141 .0252 .0029 0 0 |
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Fe2 .9922 .2782 .25 .108 .0251 .0141 .0252 .0029 0 0 |
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Si .4266 .0944 .25 .0058 .0081 .0194 .0037 0 0 |
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O1 .7671 .0913 .25 .0139 .0201 .0196 .0071 0 0 |
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O2 .2203 .4504 .25 .0117 .0090 .0292 -.0024 0 0 |
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O3 .2813 .1630 .0356 .0203 .0170 .0196 -.0019 -.0035 .0089 |
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|
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| |
|
Forsterite |
|
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F |
|
American Mineralogist 80 (1995) 197-200 |
|
High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal |
|
neutron diffraction study |
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T = 960 C |
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Atomic parameters obtained from the ICSD |
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_database_code_amcsd 0001720 |
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4.769 10.33 6.037 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .902 .0197 .0326 .0190 -.0039 -.0029 -.0048 |
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Fe1 0 0 0 .098 .0197 .0326 .0190 -.0039 -.0029 -.0048 |
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Mg2 .9923 .2799 .25 .858 .0253 .0207 .0259 .0028 0 0 |
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Fe2 .9923 .2799 .25 .142 .0253 .0207 .0259 .0028 0 0 |
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Si .4270 .0938 .25 .0084 .0191 .0140 .0022 0 0 |
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O1 .7650 .0912 .25 .0133 .0275 .0212 .0014 0 0 |
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O2 .2205 .4502 .25 .0214 .0125 .0233 -.0001 0 0 |
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O3 .2825 .1634 .0355 .0200 .0228 .0208 .0003 -.0009 .0066 |
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| |
|
Forsterite |
|
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F |
|
American Mineralogist 80 (1995) 197-200 |
|
High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal |
|
neutron diffraction study |
|
T = 1030 C |
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Atomic parameters obtained from the ICSD |
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_database_code_amcsd 0001721 |
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4.772 10.35 6.053 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 0 0 0 .907 .0255 .0282 .0199 -.0055 -.0039 -.0058 |
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Fe1 0 0 0 .093 .0255 .0282 .0199 -.0055 -.0039 -.0058 |
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Mg2 .9915 .2804 .25 .853 .0299 .0175 .0268 .0013 0 0 |
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Fe2 .9915 .2804 .25 .147 .0299 .0175 .0268 .0013 0 0 |
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Si .4276 .0941 .25 .0108 .0181 .0165 .0025 0 0 |
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O1 .7641 .0909 .25 .0150 .0191 .0236 .0014 0 0 |
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O2 .2217 .4515 .25 .0243 .0108 .0262 .0010 0 0 |
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O3 .2820 .1635 .0359 .0255 .0165 .0223 .0005 -.0013 .0078 |
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|
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| |
|
Forsterite |
|
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F |
|
American Mineralogist 80 (1995) 197-200 |
|
High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal |
|
neutron diffraction study |
|
T = 1060 C |
|
Atomic parameters obtained from the ICSD |
|
_database_code_amcsd 0001722 |
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4.770 10.380 6.070 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .914 .0256 .0384 .0300 .0064 -.0018 -.0039 |
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Fe1 0 0 0 .086 .0256 .0384 .0300 .0064 -.0018 -.0039 |
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Mg2 .9939 .2785 .25 .846 .0383 .0204 .0394 -.0039 0 0 |
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Fe2 .9939 .2785 .25 .154 .0383 .0204 .0394 -.0039 0 0 |
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Si .4269 .0951 .25 .0095 .0173 .0147 .0008 0 0 |
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O1 .7640 .0926 .25 .0204 .0265 .0310 .0022 0 0 |
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O2 .2206 .4513 .25 .0291 .0068 .0361 -.0024 0 0 |
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O3 .2806 .1624 .0361 .0184 .0294 .0382 .0006 -.0009 .0093 |
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|
Pyrope |
|
Pavese A, Artioli G, Prencipe M |
|
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
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T = 30 K |
|
_database_code_amcsd 0001740 |
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11.439 11.439 11.439 90 90 90 Ia-3d |
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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) |
|
Si .375 0 .25 .000226 .000295 .000295 0 0 0 |
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Al 0 0 0 .000283 .000283 .000283 -.000003 -.000003 -.000003 |
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Mg 0 .25 .125 .000631 .000631 .000393 .000113 0 0 |
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O .032907 .050688 .653311 .000438 .000534 .000359 .000055 -.000096 .000007 |
|
|
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|
| |
|
Pyrope |
|
Pavese A, Artioli G, Prencipe M |
|
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
|
T = 300 K |
|
_database_code_amcsd 0001741 |
|
11.4544 11.4544 11.4544 90 90 90 Ia-3d |
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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) |
|
Si .375 0 .25 .000410 .000550 .000550 0 0 0 |
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Al 0 0 0 .000520 .000520 .000520 -.000002 -.000002 -.000002 |
|
Mg 0 .25 .125 .001622 .001622 .000738 .000483 0 0 |
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O .03295 .05032 .65334 .000757 .000939 .000589 .000133 -.000174 -.000029 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Pavese A, Artioli G, Prencipe M |
|
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
|
T = 773 K |
|
_database_code_amcsd 0001742 |
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11.5129 11.5129 11.5129 90 90 90 Ia-3d |
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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) |
|
Si .375 0 .25 .000921 .001290 .001290 0 0 0 |
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Al 0 0 0 .001216 .001216 .001216 .000003 .000003 .000003 |
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Mg 0 .25 .125 .003870 .003870 .001720 .001060 0 0 |
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O .03306 .04963 .65344 .001720 .002170 .001310 .000314 -.000437 -.000077 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Pavese A, Artioli G, Prencipe M |
|
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
|
T = 973 K |
|
_database_code_amcsd 0001743 |
|
11.5348 11.5348 11.5348 90 90 90 Ia-3d |
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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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Si .375 0 .25 .00115 .00115 .00115 0 0 0 |
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Al 0 0 0 .00153 .00153 .00153 -.000006 -.000006 -.000006 |
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Mg 0 .25 .125 .00479 .00479 .00213 .001330 0 0 |
|
O .03304 .04942 .65354 .00215 .00267 .00164 .00037 -.00055 -.00007 |
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|
| Download AMC data (View Text File)
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Pumpellyite-(Mn2+) |
| |
Artioli G, Pavese A, Bellotto M, Collins S P, Lucchetti G |
|
American Mineralogist 81 (1996) 603-610 |
|
Mn crystal chemistry in pumpellyite: A resonant scattering powder diffraction |
|
Rietveld study using synchrotron radiation |
|
Sample: SN1 |
|
_database_code_amcsd 0001793 |
|
8.8510 5.9345 19.1247 90 96.969 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0453 0 .0896 .0269 |
|
Si2 .1670 0 .2493 .0269 |
|
Si3 .4529 0 .4011 .0269 |
|
MgX .5 .25 .25 .178 .0346 |
|
AlX .5 .25 .25 .494 .0346 |
|
MnX .5 .25 .25 .328 .0346 |
|
AlY .2530 .2475 .4954 .738 .0346 |
|
MnY .2530 .2475 .4954 .262 .0346 |
|
Ca1 .2529 .5 .3387 .0190 |
|
Ca2 .1943 .5 .1554 .0190 |
|
O1 .1332 .2358 .0742 .0126 |
|
O2 .2733 .2252 .2522 .0126 |
|
O3 .3592 .2331 .4142 .0126 |
|
O4 .1300 .5 .4456 .0126 |
|
OH5 .1268 0 .4583 .0126 |
|
O6 .3815 .5 .0495 .0126 |
|
OH7 .3714 0 .0348 .0126 |
|
O8 .0465 0 .1772 .0126 |
|
O9 .4723 .5 .1753 .0126 |
|
OH10 .0679 0 .3171 .0126 |
|
OH11 .5113 .5 .3155 .0126 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pumpellyite-(Mn2+) |
| |
Artioli G, Pavese A, Bellotto M, Collins S P, Lucchetti G |
|
American Mineralogist 81 (1996) 603-610 |
|
Mn crystal chemistry in pumpellyite: A resonant scattering powder diffraction |
|
Rietveld study using synchrotron radiation |
|
Sample: SN5 |
|
_database_code_amcsd 0001794 |
|
8.8330 5.9153 19.1009 90 97.154 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0428 0 .0896 .0245 |
|
Si2 .1649 0 .2490 .0245 |
|
Si3 .4512 0 .4018 .0245 |
|
MgX .5 .25 .25 .290 .0305 |
|
AlX .5 .25 .25 .442 .0305 |
|
MnX .5 .25 .25 .268 .0305 |
|
AlY .2478 .2483 .4950 .897 .0305 |
|
MnY .2478 .2483 .4950 .103 .0305 |
|
Ca1 .2527 .5 .3388 .0245 |
|
Ca2 .1925 .5 .1548 .0245 |
|
O1 .1360 .2296 .0714 .0107 |
|
O2 .2703 .2264 .2496 .0107 |
|
O3 .3608 .2268 .4154 .0107 |
|
O4 .1349 .5 .4460 .0107 |
|
OH5 .1283 0 .4575 .0107 |
|
O6 .3743 .5 .0477 .0107 |
|
OH7 .3753 0 .0320 .0107 |
|
O8 .0439 0 .1767 .0107 |
|
O9 .4761 .5 .1768 .0107 |
|
OH10 .0677 0 .3173 .0107 |
|
OH11 .5045 .5 .3155 .0107 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stilbite-Ca |
|
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C |
|
American Mineralogist 82 (1997) 729-739 |
|
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction |
|
Sample: at T = 315 K |
|
_database_code_amcsd 0001919 |
|
13.6334 18.2443 17.8449 90 90.320 90 F2/m |
|
atom x y z occ Uiso |
|
Si1 .3617 .3067 .1255 .76 .023 |
|
Al1 .3617 .3067 .1255 .24 .023 |
|
Si2 .1370 .3108 .1255 .76 .023 |
|
Al2 .1370 .3108 .1255 .24 .023 |
|
Si3 -.0536 .0901 .2448 .76 .023 |
|
Al3 -.0536 .0901 .2448 .24 .023 |
|
Si4 -.1358 .3149 .25 .76 .023 |
|
Al4 -.1358 .3149 .25 .24 .023 |
|
Si5 0 .2487 0 .76 .023 |
|
Al5 0 .2487 0 .24 .023 |
|
Ca .2373 0 .0433 .99 .092 |
|
Na .4736 .0563 . 027 .22 .092 |
|
O1 .4208 .3046 .0449 .036 |
|
O2 .0608 .3051 .0558 .036 |
|
O3 -.1298 .2720 .1696 .036 |
|
O4 -.1071 .1170 .1683 .036 |
|
O5 .1170 .2376 .1771 .036 |
|
O6 .1092 .3792 .1808 .036 |
|
O7 .2507 .3181 .0985 .036 |
|
O8 .0636 .1114 .2503 .036 |
|
O9 -.0763 0 .2394 .036 |
|
O10 -.25 .3451 .25 .036 |
|
Wat1 .085 .089 .060 .41 .112 |
|
Wat2 .288 .130 .060 .112 |
|
Wat3 .183 0 .190 .112 |
|
Wat4 .404 0 .109 .112 |
|
Wat5 .383 .5 .075 .66 .112 |
|
Wat6 .138 .5 .046 .87 .112 |
|
Wat8 .227 0 -.094 .73 .112 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stilbite-Ca |
|
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C |
|
American Mineralogist 82 (1997) 729-739 |
|
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction |
|
Sample: at T = 416 K |
|
_database_code_amcsd 0001920 |
|
13.6520 18.1575 17.790 90 90.227 90 F2/m |
|
atom x y z occ Uiso |
|
Si1 .3592 .3034 .1265 .76 .023 |
|
Al1 .3592 .3034 .1265 .24 .023 |
|
Si2 .1366 .3132 .1280 .76 .023 |
|
Al2 .1366 .3132 .1280 .24 .023 |
|
Si3 -.0509 .0899 .2427 .76 .023 |
|
Al3 -.0509 .0899 .2427 .24 .023 |
|
Si4 -.1358 .3157 .2505 .76 .023 |
|
Al4 -.1358 .3157 .2505 .24 .023 |
|
Si5 0 .2447 0 .76 .023 |
|
Al5 0 .2447 0 .24 .023 |
|
Ca .2440 0 .0387 .62 .094 |
|
Na .334 .122 .083 .36 .094 |
|
O1 .4191 .3042 .0466 .040 |
|
O2 .0557 .2967 .0625 .040 |
|
O3 -.1206 .2747 .1693 .040 |
|
O4 -.1165 .1193 .1711 .040 |
|
O5 .1206 .2380 .1761 .040 |
|
O6 .1019 .3807 .1818 .040 |
|
O7 .2490 .3256 .0955 .040 |
|
O8 .0693 .1092 .2462 .040 |
|
O9 -.0644 0 .2494 .040 |
|
O10 -.25 .3487 .25 .040 |
|
Wat1 .110 .074 .078 .36 .120 |
|
Wat2 .250 .139 .059 .64 .120 |
|
Wat3 .194 0 .198 .88 .120 |
|
Wat4 .417 0 .072 .97 .120 |
|
Wat5 .383 .5 .082 .58 .120 |
|
Wat6 .110 .5 .051 .98 .120 |
|
Wat8 .214 0 -.100 .70 .120 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stilbite-Ca |
|
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C |
|
American Mineralogist 82 (1997) 729-739 |
|
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction |
|
Sample: at T = 441 K |
|
_database_code_amcsd 0001921 |
|
13.7200 17.6808 17.4461 90 90 90 Amma |
|
atom x y z occ Uiso |
|
Si1 .1383 .3289 .1327 .76 .036 |
|
Al1 .1383 .3289 .1327 .24 .036 |
|
Si1p .1372 .2897 .3782 .76 .036 |
|
Al1p .1372 .2897 .3782 .24 .036 |
|
Si3 .0493 .4084 .2760 .76 .036 |
|
Al3 .0493 .4084 .2760 .24 .036 |
|
Si4 .1359 .1864 .2336 .76 .036 |
|
Al4 .1359 .1864 .2336 .24 .036 |
|
Si5 0 .2935 0 .76 .036 |
|
Al5 0 .2935 0 .24 .036 |
|
Na1 .25 .315 .082 .06 .078 |
|
Ca1 .25 .315 .082 .11 .078 |
|
Na2 .205 0 .251 .04 .078 |
|
Ca2 .205 0 .251 .07 .078 |
|
Na4 .25 .5 .1119 .11 .078 |
|
Ca4 .25 .5 .1119 .19 .078 |
|
Na5 .25 .5 .422 .10 .078 |
|
Ca5 .25 .5 .422 .17 .078 |
|
O1 .0673 .3468 .0577 .052 |
|
O1p .0666 .2668 .4520 .052 |
|
O3 .1212 .2417 .1601 .052 |
|
O3p .1232 .2143 .3225 .052 |
|
O4 .1015 .3888 .1955 .052 |
|
O4p .1250 .3740 .3375 .052 |
|
O7 .25 .3635 .1153 .052 |
|
O7p .25 .2783 .4051 .052 |
|
O8 .0652 .1162 .2104 .052 |
|
O9 .0672 .5 .2979 .052 |
|
O10 .25 .1579 .2265 .052 |
|
Wat1 .142 0 .389 .49 .090 |
|
Wat2 .0443 0 .5851 .090 |
|
Wat3 .107 0 -.052 .58 .090 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stilbite-Ca |
|
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C |
|
American Mineralogist 82 (1997) 729-739 |
|
Dehydration dynamics of stilbite using synchrotron X-ray powder diffraction |
|
Sample: at T = 521 K |
|
_database_code_amcsd 0001922 |
|
13.5849 17.6213 17.1148 90 90 90 Amma |
|
atom x y z occ Uiso |
|
Si1 .1421 .3381 .1329 .76 .036 |
|
Al1 .1421 .3381 .1329 .24 .036 |
|
Si1d .1412 .4124 .1106 .76 .036 |
|
Al1d .1412 .4124 .1106 .24 .036 |
|
Si1p .1394 .2756 .3761 .76 .036 |
|
Al1p .1394 .2756 .3761 .24 .036 |
|
Si1pd .1505 .3244 .4364 .76 .036 |
|
Al1pd .1505 .3244 .4364 .24 .036 |
|
Si3 .0540 .4125 .2866 .76 .036 |
|
Al3 .0540 .4125 .2866 .24 .036 |
|
Si4 .1370 .1756 .2234 .76 .036 |
|
Al4 .1370 .1756 .2234 .24 .036 |
|
Si5 0 .3044 0 .76 .036 |
|
Al5 0 .3044 0 .24 .036 |
|
Na1 .25 .2468 .0494 .11 .078 |
|
Ca1 .25 .2468 .0494 .18 .078 |
|
Na2 .191 0 .230 .04 .078 |
|
Ca2 .191 0 .230 .08 .078 |
|
Na4 .25 .5 .1917 .13 .078 |
|
Ca4 .25 .5 .1917 .22 .078 |
|
Na5 .25 .5 .479 .04 .078 |
|
Ca5 .25 .5 .479 .06 .078 |
|
O1 .0693 .3568 .0586 .052 |
|
O1p .0777 .2514 .4542 .052 |
|
O3 .1339 .2473 .1595 .052 |
|
O3d -.107 0 .412 .57 .052 |
|
O3p .1266 .2081 .3123 .052 |
|
O4 .0996 .3971 .1992 .052 |
|
O4p .1021 .3635 .3577 .052 |
|
O7 .25 .3698 .1007 .052 |
|
O7p .25 .2749 .4150 .052 |
|
O8 .0668 .0996 .2182 .052 |
|
O9 .0856 .5 .3101 .052 |
|
O10 .25 .1389 .2234 .052 |
|
Wat1 .187 0 .390 .34 .090 |
|
Wat2 .186 0 .529 .13 .090 |
|
Wat3 .053 0 .029 .26 .090 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Erionite-Ca |
| |
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C |
|
American Mineralogist 83 (1998) 590-606 |
|
Crystal structure-crystal chemistry relationships in the zeolites erionite |
|
and offretite |
|
Sample from Lady Hill |
|
_database_code_amcsd 0002001 |
|
13.339 13.339 15.112 90 90 120 P6_3/mmc |
|
atom x y z occ Uiso |
|
Si1 .0012 .2308 .1058 .939 .027 |
|
Al1 .0012 .2308 .1058 .061 .027 |
|
Si2 .0871 .4190 .25 .512 .015 |
|
Al2 .0871 .4190 .25 .488 .015 |
|
Ca1 1/3 2/3 .118 .40 .091 |
|
Ca2 1/3 2/3 .942 .47 .082 |
|
Ca3 2/3 1/3 .221 .07 .041 |
|
Ca4 .5 0 0 .04 .091 |
|
K 0 0 .25 .051 |
|
O1 .0295 .3443 .1584 .044 |
|
O2 .0991 .1982 .1285 .052 |
|
O3 .1266 .2532 .6284 .044 |
|
O4 .2645 0 0 .051 |
|
O5 .2314 .4628 .25 .033 |
|
O6 .1105 .5552 .25 .035 |
|
Wat1 .2705 .5410 -.060 .39 .067 |
|
Wat1b .2439 .4878 .0154 .46 .067 |
|
Wat2 .2050 .4100 .75 .31 .048 |
|
Wat2b .254 .508 .691 .29 .048 |
|
Wat3 .4414 .8828 .9141 .62 .047 |
|
Wat3b .470 -.060 .027 .38 .047 |
|
Wat3c .4205 .8410 .6586 .18 .047 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Erionite-Ca |
| |
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C |
|
American Mineralogist 83 (1998) 590-606 |
|
Crystal structure-crystal chemistry relationships in the zeolites erionite |
|
and offretite |
|
Sample from Shourdo |
|
_database_code_amcsd 0002002 |
|
13.264 13.264 15.067 90 90 120 P6_3/mmc |
|
atom x y z occ Uiso |
|
Si1 .0006 .2329 .1052 .823 .036 |
|
Al1 .0006 .2329 .1052 .177 .036 |
|
Si2 .0926 .4226 .25 .695 .031 |
|
Al2 .0926 .4226 .25 .305 .031 |
|
Ca1 1/3 2/3 .104 .15 .077 |
|
Ca2 1/3 2/3 .887 .12 .069 |
|
Ca3 2/3 1/3 .2010 .13 .032 |
|
Ca4 .5 0 0 .14 .065 |
|
Mg 2/3 1/3 .0730 .13 .103 |
|
K 0 0 .25 .038 |
|
O1 .0251 .3473 .6609 .045 |
|
O2 .0973 .1946 .1261 .019 |
|
O3 .1263 .2526 .6320 .024 |
|
O4 .2680 0 0 .038 |
|
O5 .2310 .4620 .25 .043 |
|
O6 .0970 .5485 .25 .070 |
|
Wat1 .266 .532 .008 .29 .086 |
|
Wat2 .235 .470 .718 .36 .128 |
|
Wat2b .260 .522 .694 .18 .128 |
|
Wat3 .431 .862 .903 .61 .138 |
|
Wat3b .462 -.074 .029 .22 .138 |
|
Wat3c .465 .930 .779 .14 .138 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Erionite-Ca |
| |
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C |
|
American Mineralogist 83 (1998) 590-606 |
|
Crystal structure-crystal chemistry relationships in the zeolites erionite |
|
and offretite |
|
Sample from Tunguska |
|
_database_code_amcsd 0002003 |
|
13.304 13.304 15.078 90 90 120 P6_3/mmc |
|
atom x y z occ Uiso |
|
Si1 .0030 .2332 .1057 .823 .036 |
|
Al1 .0030 .2332 .1057 .177 .036 |
|
Si2 .0945 .4227 .25 .645 .028 |
|
Al2 .0945 .4227 .25 .355 .028 |
|
Ca1 1/3 2/3 .113 .16 .026 |
|
Ca2 1/3 2/3 .9263 .55 .072 |
|
Ca3 2/3 1/3 .219 .13 .033 |
|
Ca4 .5 0 0 .04 .095 |
|
K 0 0 .25 .85 .039 |
|
O1 .0223 .3453 .6616 .026 |
|
O2 .0952 .1904 .1255 .042 |
|
O3 .1259 .2518 .6383 .058 |
|
O4 .2661 0 0 .040 |
|
O5 .2284 .4568 .25 .051 |
|
O6 .0722 .5361 .25 .061 |
|
Wat1 .2476 .4952 .020 .39 .128 |
|
Wat2 .242 .484 .75 .24 .149 |
|
Wat2b .238 .476 .678 .46 .149 |
|
Wat3 .4337 .8674 .882 .74 .128 |
|
Wat3b .534 .069 .004 .33 .128 |
|
Wat3c .421 .842 .711 .19 .128 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Erionite-Ca |
| |
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C |
|
American Mineralogist 83 (1998) 590-606 |
|
Crystal structure-crystal chemistry relationships in the zeolites erionite |
|
and offretite |
|
Sample from Agate Beach |
|
_database_code_amcsd 0002004 |
|
13.289 13.289 15.079 90 90 120 P6_3/mmc |
|
atom x y z occ Uiso |
|
Si1 -.0005 .2332 .1015 .830 .031 |
|
Al1 -.0005 .2332 .1015 .170 .031 |
|
Si2 .0897 .4249 .25 .655 .046 |
|
Al2 .0897 .4249 .25 .345 .046 |
|
Ca1 1/3 2/3 .1137 .30 .085 |
|
Ca2 1/3 2/3 .9047 .22 .079 |
|
Ca3 2/3 1/3 .177 .16 .020 |
|
Mg 2/3 1/3 .049 .20 .018 |
|
K 0 0 .25 .87 .017 |
|
O1 .0175 .3305 .6752 .057 |
|
O2 .0915 .1830 .1176 .064 |
|
O3 .1101 .2202 .6371 .062 |
|
O4 .2693 0 0 .019 |
|
O5 .2329 .4658 .25 .088 |
|
O6 .0365 .5182 .25 .052 |
|
Wat1 .245 .490 .106 .33 .162 |
|
Wat2b .2658 .5316 .7009 .86 .135 |
|
Wat3 .422 .844 .897 .90 .107 |
|
Wat3b .469 -.602 .073 .30 .107 |
|
Wat3c .441 .882 .789 .24 .107 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Offretite |
|
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C |
|
American Mineralogist 83 (1998) 590-606 |
|
Crystal structure-crystal chemistry relationships in the zeolites erionite |
|
and offretite |
|
Sample from Mt. Semiol |
|
_database_code_amcsd 0002005 |
|
13.293 13.293 7.608 90 90 120 P-6m2 |
|
atom x y z occ Uiso |
|
Si1 -.0004 .2308 .2067 .71 .028 |
|
Al1 -.0004 .2308 .2067 .29 .028 |
|
Si2 .0919 .4210 .5 .71 .030 |
|
Al2 .0919 .4210 .5 .29 .030 |
|
Ca1 2/3 1/3 .353 .43 .067 |
|
Ca2 2/3 1/3 .245 .27 .052 |
|
K 0 0 .5 .040 |
|
Mg 1/3 2/3 0 .026 |
|
O1 .0267 .3476 .3188 .030 |
|
O2 .0942 .9056 .2340 .016 |
|
O3 .8849 .1151 .2807 .026 |
|
O4 .0093 .2722 0 .032 |
|
O5 .2271 .7729 .5 .010 |
|
O6 .4545 .5455 .5 .051 |
|
Wat1 1/3 2/3 .2587 .043 |
|
Wat2 .2437 .7563 0 .80 .041 |
|
Wat3 .1740 .4957 0 .30 .060 |
|
Wat4 .7579 .2421 .5 .058 |
|
Wat5 -.4357 .4357 .1713 .35 .042 |
|
Wat5b -.4820 .4820 .1231 .37 .042 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Offretite |
|
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C |
|
American Mineralogist 83 (1998) 590-606 |
|
Crystal structure-crystal chemistry relationships in the zeolites erionite |
|
and offretite |
|
Sample #1 from Fitta |
|
_database_code_amcsd 0002006 |
|
13.390 13.390 7.598 90 90 120 P-6m2 |
|
atom x y z occ Uiso |
|
Si1 -.0014 .2321 .2087 .70 .039 |
|
Al1 -.0014 .2321 .2087 .30 .039 |
|
Si2 .0884 .4231 .5 .70 .020 |
|
Al2 .0884 .4231 .5 .30 .020 |
|
Ca1 2/3 1/3 .4021 .40 .042 |
|
Ca2 2/3 1/3 .2664 .36 .048 |
|
K 0 0 .5 .96 .051 |
|
Mg 1/3 2/3 0 .97 .043 |
|
O1 .0260 .3494 .3160 .020 |
|
O2 .0962 .9037 .2500 .028 |
|
O3 .8734 .1265 .2926 .066 |
|
O4 .0052 .2644 0 .022 |
|
O5 .2331 .7668 .5 .026 |
|
O6 .4602 .5397 .5 .037 |
|
Wat1 1/3 2/3 .2335 .120 |
|
Wat2 .2432 .7568 0 .81 .063 |
|
Wat3 .1350 .5104 0 .26 .060 |
|
Wat4 .7663 .2337 .5 .85 .056 |
|
Wat5 -.4325 .4325 .1682 .062 |
|
Wat6 -.2539 .2539 0 .32 .060 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Offretite |
|
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C |
|
American Mineralogist 83 (1998) 590-606 |
|
Crystal structure-crystal chemistry relationships in the zeolites erionite |
|
and offretite |
|
Sample #2 from Fitta |
|
_database_code_amcsd 0002007 |
|
13.308 13.308 7.597 90 90 120 P-6m2 |
|
atom x y z occ Uiso |
|
Si1 .0006 .2317 .2048 .70 .039 |
|
Al1 .0006 .2317 .2048 .30 .039 |
|
Si2 .0921 .4227 .5 .70 .026 |
|
Al2 .0921 .4227 .5 .30 .026 |
|
Ca1 2/3 1/3 .3876 .43 .041 |
|
Ca2 2/3 1/3 .2438 .32 .033 |
|
K 0 0 .5 .89 .018 |
|
Mg 1/3 2/3 0 .86 .030 |
|
O1 .0208 .3479 .3173 .020 |
|
O2 .0957 .9043 .2686 .091 |
|
O3 .8761 .1239 .2900 .089 |
|
O4 .0019 .2691 0 .049 |
|
O5 .2287 .7713 .5 .067 |
|
O6 .457 .543 .5 .019 |
|
Wat1 1/3 2/3 .2335 .120 |
|
Wat2 .2424 .7576 0 .65 .020 |
|
Wat3 .1129 .4602 0 .55 .039 |
|
Wat4 .7564 .2436 .5 .94 .044 |
|
Wat5 -.4363 .4363 .1603 .13 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Hull S |
|
American Mineralogist 84 (1999) 905-912 |
|
In situ powder neutron diffraction of cation partitioning vs. pressure in |
|
Mg0.94Al2.04O4 synthetic spinel |
|
Sample at P = 0.0 kbar |
|
_database_code_amcsd 0002231 |
|
8.0704 8.0704 8.0704 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
Mg .125 .125 .125 .8035 .0040 |
|
Al .125 .125 .125 .1760 .0040 |
|
Al .5 .5 .5 .9324 .0041 |
|
Mg .5 .5 .5 .0675 .0041 |
|
O .26171 .26171 .26171 .0068 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Hull S |
|
American Mineralogist 84 (1999) 905-912 |
|
In situ powder neutron diffraction of cation partitioning vs. pressure in |
|
Mg0.94Al2.04O4 synthetic spinel |
|
Sample at P = 0.7 kbar |
|
_database_code_amcsd 0002232 |
|
8.0694 8.0694 8.0694 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
Mg .125 .125 .125 .8243 .0047 |
|
Al .125 .125 .125 .1552 .0047 |
|
Al .5 .5 .5 .9428 .0045 |
|
Mg .5 .5 .5 .0572 .0045 |
|
O .26174 .26174 .26174 .0073 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Hull S |
|
American Mineralogist 84 (1999) 905-912 |
|
In situ powder neutron diffraction of cation partitioning vs. pressure in |
|
Mg0.94Al2.04O4 synthetic spinel |
|
Sample at P = 6.3 kbar |
|
_database_code_amcsd 0002233 |
|
8.0616 8.0616 8.0616 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
Mg .125 .125 .125 .8139 .0067 |
|
Al .125 .125 .125 .1657 .0067 |
|
Al .5 .5 .5 .9376 .0049 |
|
Mg .5 .5 .5 .0624 .0049 |
|
O .26146 .26146 .26146 .0085 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Hull S |
|
American Mineralogist 84 (1999) 905-912 |
|
In situ powder neutron diffraction of cation partitioning vs. pressure in |
|
Mg0.94Al2.04O4 synthetic spinel |
|
Sample at P = 18.2 kbar |
|
_database_code_amcsd 0002234 |
|
8.0452 8.0452 8.0452 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
Mg .125 .125 .125 .9387 .015 |
|
Al .125 .125 .125 .0500 .015 |
|
Al .5 .5 .5 .9954 .0016 |
|
O .26139 .26139 .26139 .0100 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Hull S |
|
American Mineralogist 84 (1999) 905-912 |
|
In situ powder neutron diffraction of cation partitioning vs. pressure in |
|
Mg0.94Al2.04O4 synthetic spinel |
|
Sample at P = 26.5 kbar |
|
_database_code_amcsd 0002235 |
|
8.0339 8.0339 8.0339 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
Mg .125 .125 .125 .9386 .018 |
|
Al .125 .125 .125 .0558 .018 |
|
Al .5 .5 .5 .9916 .0002 |
|
Mg .5 .5 .5 .0007 .0002 |
|
O .26108 .26108 .26108 .0110 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Hull S |
|
American Mineralogist 84 (1999) 905-912 |
|
In situ powder neutron diffraction of cation partitioning vs. pressure in |
|
Mg0.94Al2.04O4 synthetic spinel |
|
Sample at P = 38.1 kbar |
|
_database_code_amcsd 0002236 |
|
8.0187 8.0187 8.0187 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
Mg .125 .125 .125 .9387 .020 |
|
Al .125 .125 .125 .0459 .020 |
|
Al .5 .5 .5 .9975 .0020 |
|
O .26079 .26079 .26079 .0119 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gonnardite |
|
Artioli G, Galli E |
|
American Mineralogist 84 (1999) 1445-1450 |
|
Gonnardite: Re-examination of holotype material, and discreditation of |
|
tetranatrolite |
|
_database_code_amcsd 0002315 |
|
13.2670 13.2670 6.6023 90 90 90 I-42d |
|
atom x y z occ Uiso |
|
Si1 0 0 0 .57 .025 |
|
Al1 0 0 0 .43 .025 |
|
Si2 .1319 .0512 .3845 .57 .029 |
|
Al2 .1319 .0512 .3845 .43 .029 |
|
Ca .3005 .25 .125 .23 .013 |
|
Na .3005 .25 .125 .58 .013 |
|
O1 .25 .0949 .375 .031 |
|
O2 .0903 .4478 .101 .029 |
|
O3 .4373 .3721 .026 .027 |
|
OW1 .25 .3651 .375 .046 |
|
OW2 .139 .235 .051 .35 .037 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mg8(Mg2Al2)Al8Si12(O,OH)56 |
| |
Artioli G, Fumagalli P, Poli S |
|
American Mineralogist 84 (1999) 1906-1914 |
|
The crystal structure of Mg8(Mg2Al2)Al8Si12(O,OH)56 pumpellyite and its |
|
relevance in ultramafic systems at high pressure |
|
_database_code_amcsd 0002335 |
|
8.5758 5.7295 18.5376 90 97.691 90 P2_1/m |
|
atom x y z occ Uiso |
|
Mg1 .294 .75 .582 .095 |
|
Mg2 .225 .75 .410 .095 |
|
Mg3 .731 .75 .909 .095 |
|
Mg4 .818 .75 .084 .095 |
|
MgX1 0 .5 .5 .71 .095 |
|
MgX2 0 .5 0 .05 .095 |
|
AlX1 .5 .5 .5 .14 .095 |
|
AlX2 .5 .5 0 .87 .095 |
|
AlY1 .262 .514 .752 .095 |
|
AlY2 .749 .501 .746 .095 |
|
Si1 .042 .25 .345 .104 |
|
Si2 .122 .25 .501 .25 .104 |
|
Si2b .360 .25 .495 .75 .104 |
|
Si3 .438 .25 .650 .104 |
|
Si4 .947 .25 .157 .104 |
|
Si5 .849 .25 .999 .104 |
|
Si6 .545 .25 .853 .104 |
|
O1 .121 .512 .332 .087 |
|
O2 .249 .477 .497 .087 |
|
O3 .357 .507 .662 .087 |
|
O4 .121 .75 .714 .087 |
|
O5 .128 .25 .707 .087 |
|
O6 .384 .75 .301 .087 |
|
O7 .388 .25 .290 .087 |
|
O8 .980 .25 .427 .087 |
|
O9 .501 .75 .432 .087 |
|
O10 .020 .25 .575 .087 |
|
O11 .532 .75 .572 .087 |
|
O12 .841 .491 .160 .087 |
|
O13 .739 .486 .997 .087 |
|
O14 .664 .466 .837 .087 |
|
O15 .868 .75 .802 .087 |
|
O16 .888 .25 .789 .087 |
|
O17 .613 .75 .208 .087 |
|
O18 .594 .25 .224 .087 |
|
O19 .989 .25 .072 .087 |
|
O20 .543 .75 .071 .087 |
|
O21 .935 .25 .923 .087 |
|
O22 .491 .75 .932 .087 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Yugawaralite |
|
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C |
|
American Mineralogist 86 (2001) 185-192 |
|
In situ dehydration of yugawaralite |
|
Sample: at T = 315 K |
|
_database_code_amcsd 0002627 |
|
6.73200 14.0157 10.0607 90 111.189 90 Pc |
|
atom x y z occ Uiso |
|
Si1 .338 .1498 .984 .0049 |
|
Si2 .704 .0352 .192 .0049 |
|
Si3 .407 .1250 .697 .0049 |
|
Si4 .019 .4750 .438 .0049 |
|
Si5 .354 .3718 .962 .0049 |
|
Si6 .736 .5005 .6260 .0049 |
|
Al1 0 .0062 0 .0049 |
|
Al2 .389 .3555 .652 .0049 |
|
O1 .102 .1053 .943 .007 |
|
O2 .848 .046 .095 .007 |
|
O3 .187 .078 .593 .007 |
|
O4 .514 .113 .133 .007 |
|
O5 .429 .125 .861 .007 |
|
O6 .615 .0730 .687 .007 |
|
O7 .853 .0613 .353 .007 |
|
O8 .334 .2634 .008 .007 |
|
O9 .408 .2329 .643 .007 |
|
O10 .159 .4283 .986 .007 |
|
O11 .832 .482 .502 .007 |
|
O12 .162 .3808 .503 .007 |
|
O13 .576 .4086 .082 .007 |
|
O14 .360 .392 .807 .007 |
|
O15 .624 .4022 .645 .007 |
|
O16 .935 .467 .266 .007 |
|
Ca .041 .2169 .424 .012 |
|
OW1 .985 .250 .177 .86 .020 |
|
OW1a .04 .29 .21 .14 .020 |
|
OW2 .897 .234 .620 .020 |
|
OW3 .676 .284 .334 .020 |
|
OW4 .341 .150 .351 .88 .020 |
|
OW4a .32 .13 .28 .12 .020 |
|
OW5 .793 .259 .912 .29 .020 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Yugawaralite |
|
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C |
|
American Mineralogist 86 (2001) 185-192 |
|
In situ dehydration of yugawaralite |
|
Sample: at T = 454 K |
|
_database_code_amcsd 0002628 |
|
6.75075 14.0285 10.0289 90 111.216 90 Pc |
|
atom x y z occ Uiso |
|
Si1 .336 .1480 .980 .0089 |
|
Si2 .706 .0353 .190 .0089 |
|
Si3 .408 .1281 .690 .0089 |
|
Si4 .019 .4764 .440 .0089 |
|
Si5 .353 .3715 .961 .0089 |
|
Si6 .730 .5034 .6232 .0089 |
|
Al1 0 .0036 0 .0089 |
|
Al2 .381 .3541 .647 .0089 |
|
O1 .103 .103 .946 .015 |
|
O2 .853 .050 .096 .015 |
|
O3 .192 .080 .585 .015 |
|
O4 .516 .112 .127 .015 |
|
O5 .422 .128 .853 .015 |
|
O6 .608 .0713 .677 .015 |
|
O7 .848 .0635 .353 .015 |
|
O8 .325 .2620 -.001 .015 |
|
O9 .401 .2328 .623 .015 |
|
O10 .158 .4268 .984 .015 |
|
O11 .828 .486 .500 .015 |
|
O12 .149 .3798 .504 .015 |
|
O13 .579 .4038 .079 .015 |
|
O14 .360 .390 .805 .015 |
|
O15 .605 .4072 .634 .015 |
|
O16 .918 .462 .268 .015 |
|
Ca .011 .2214 .445 .026 |
|
OW1 .059 .235 .219 .99 .059 |
|
OW1a .0050 .3430 .1970 .01 .059 |
|
OW2 .867 .231 .618 .059 |
|
OW3 .664 .281 .331 .059 |
|
OW4 .3050 .1520 .330 .11 .059 |
|
OW4a .33 .087 .30 .20 .059 |
|
OW5 .835 .231 .954 .38 .059 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Yugawaralite |
|
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C |
|
American Mineralogist 86 (2001) 185-192 |
|
In situ dehydration of yugawaralite |
|
Sample: at T = 581 K |
|
_database_code_amcsd 0002629 |
|
6.7836 13.9842 10.0736 90 111.443 90 Pc |
|
atom x y z occ Uiso |
|
Si1 .337 .1503 .986 .0168 |
|
Si2 .707 .0324 .194 .0168 |
|
Si3 .405 .1267 .694 .0168 |
|
Si4 .021 .4717 .462 .0168 |
|
Si5 .357 .3693 .965 .0168 |
|
Si6 .730 .5056 .645 .0168 |
|
Al1 0 -.0022 0 .0168 |
|
Al2 .385 .3548 .652 .0168 |
|
O1 .112 .101 .965 .027 |
|
O2 .835 .034 .087 .027 |
|
O3 .172 .092 .593 .027 |
|
O4 .531 .114 .126 .027 |
|
O5 .414 .132 .855 .027 |
|
O6 .611 .0743 .683 .027 |
|
O7 .874 .067 .346 .027 |
|
O8 .330 .2632 .019 .027 |
|
O9 .425 .2333 .640 .027 |
|
O10 .175 .437 .983 .027 |
|
O11 .845 .492 .532 .027 |
|
O12 .157 .3741 .504 .027 |
|
O13 .567 .405 .093 .027 |
|
O14 .364 .391 .811 .027 |
|
O15 .611 .405 .639 .027 |
|
O16 .902 .456 .293 .027 |
|
Ca .034 .2224 .434 .033 |
|
OW1 .060 .242 .202 .128 |
|
OW2 .814 .235 .557 .128 |
|
OW3 .674 .264 .374 .53 .128 |
|
OW4a .33 .100 .27 .31 .128 |
|
OW5 .87 .22 .99 .23 .128 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Montmorillonite |
|
Viani A, Gualtieri A, Artioli G |
|
American Mineralogist 87 (2002) 966-975 |
|
The nature of disorder in montmorillonite by simulation of X-ray powder patterns |
|
Note: Structural simulation model |
|
_database_code_amcsd 0002868 |
|
5.18 8.98 15.00 90 90 90 P1 |
|
atom x y z occ Uiso |
|
Al .8753 .3330 .2214 .02 |
|
Al .8753 .6670 .2214 .02 |
|
Al .3753 .8330 .2214 .02 |
|
Al .3753 .1670 .2214 .02 |
|
Si .5588 .3290 .0430 .02 |
|
Si .5588 .6710 .0430 .02 |
|
Si .6919 .8290 .3999 .02 |
|
Si .6919 .1710 .3999 .02 |
|
Si .0588 .8290 .0430 .02 |
|
Si .0588 .1710 .0430 .02 |
|
Si .1919 .3290 .3999 .02 |
|
Si .1919 .6710 .3999 .02 |
|
O .5134 .5 .0099 .02 |
|
O .8280 .7280 0 .02 |
|
O .8280 .2720 0 .02 |
|
O .4954 0 .1520 .02 |
|
O .5682 .6910 .1487 .02 |
|
O .5722 .3090 .1487 .02 |
|
O .7373 0 .4329 .02 |
|
O .4227 .2280 .4428 .02 |
|
O .4227 .7720 .4428 .02 |
|
O .7553 .5 .2908 .02 |
|
O .6824 .1910 .2941 .02 |
|
O .6784 .8090 .2941 .02 |
|
O .0134 0 .0099 .02 |
|
O .3280 .2280 0 .02 |
|
O .3280 .7720 0 .02 |
|
O .9954 .5 .1520 .02 |
|
O .0682 .1910 .1487 .02 |
|
O .0722 .8090 .1487 .02 |
|
O .2373 .5 .4329 .02 |
|
O .9227 .7280 .4428 .02 |
|
O .9227 .2720 .4428 .02 |
|
O .2553 0 .2908 .02 |
|
O .1824 .6910 .2941 .02 |
|
O .1784 .3090 .2941 .02 |
|
Ca .1893 0 .7215 .5 .02 |
|
Ca .6893 .5 .7215 .5 .02 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Julgoldite-(Fe3+) |
| |
Artioli G, Geiger C A, Dapiaggi M |
|
American Mineralogist 88 (2003) 1084-1090 |
|
The crystal chemistry of julgoldite-Fe3+ from Bombay, India, studied using |
|
synchrotron X-ray powder diffraction and 57Fe Mossbauer spectroscopy |
|
_database_code_amcsd 0003146 |
|
8.8879 6.0580 19.3321 90 97.498 90 A2/m |
|
atom x y z occ Uiso |
|
Ca(1) .258 1/2 .3392 .017 |
|
Ca(2) .1819 1/2 .1534 .017 |
|
FeX 1/2 .25 .25 .688 .012 |
|
AlX 1/2 .25 .25 .312 .012 |
|
FeY .2532 .250 .4956 .012 |
|
Si(1) .049 0 .0977 .006 |
|
Si(2) .168 0 .2479 .006 |
|
Si(3) .468 0 .4040 .006 |
|
O(1) .132 .233 .0793 .013 |
|
O(2) .269 .224 .2458 .013 |
|
O(3) .370 .228 .4102 .013 |
|
O(4) .123 1/2 .443 .013 |
|
OH(5) .116 0 .452 .013 |
|
O(6) .373 1/2 .043 .013 |
|
OH(7) .388 0 .035 .013 |
|
O(8) .038 0 .1811 .013 |
|
O(9) .464 1/2 .1718 .013 |
|
OH(10) .070 0 .3138 .013 |
|
OH(11) .509 1/2 .322 .013 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Perlialite |
|
Artioli G, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 749-759 |
|
Synchrotron X-ray Rietveld study of perlialite, the natural counterpart of synthetic zeolite-L |
|
Sample: data collected with synchrotron radiation |
|
_database_code_amcsd 0006389 |
|
18.5432 18.5432 7.5310 90 90 120 P6/mmm |
|
atom x y z occ Uiso |
|
KA 1/3 2/3 0 .39 .07 |
|
KB 1/3 2/3 .5 .38 .015 |
|
KB1 1/3 2/3 .427 .31 .015 |
|
KD .297 0 0 .52 .046 |
|
TlD1 .315 0 0 .48 .046 |
|
KE .5 0 .5 .70 .041 |
|
TlE .5 0 .5 .30 .044 |
|
Si1 .0924 .3546 .5 2/3 .032 |
|
Al1 .0924 .3546 .5 1/3 .032 |
|
Si2 .1672 .4975 .215 2/3 .062 |
|
Al2 .1672 .4975 .215 1/3 .062 |
|
O1 0 .272 .5 .01 |
|
O2 .158 .316 .5 .06 |
|
O3 .260 .520 .288 .07 |
|
O4 .1038 .4125 .326 .023 |
|
O5 .4092 .8184 .213 .06 |
|
O6 .156 .483 0 .015 |
|
WatF .11 0 0 .40 .09 |
|
WatH .134 0 .37 .91 .09 |
|
WatI .28 .14 0 .25 .03 |
|
WatJ .28 .14 .26 .19 .10 |
|
WatK 0 0 .172 .70 .10 |
|
WatN .560 .280 0 .66 .10 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Perlialite |
|
Artioli G, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 749-759 |
|
Synchrotron X-ray Rietveld study of perlialite, the natural counterpart of synthetic zeolite-L |
|
Sample: data collected with conventional diffractometer radiation |
|
_database_code_amcsd 0006390 |
|
18.5432 18.5432 7.5310 90 90 120 P6/mmm |
|
atom x y z occ Uiso |
|
KA 1/3 2/3 0 .13 .11 |
|
KB 1/3 2/3 .5 .60 .023 |
|
KB1 1/3 2/3 .443 .20 .023 |
|
KD .299 0 0 .521 .0403 |
|
TlD1 .3150 0 0 .479 .0403 |
|
KE .5 0 .5 .687 .044 |
|
TlE .5 0 .5 .313 .044 |
|
Si1 .0918 .3522 .5 2/3 .031 |
|
Al1 .0918 .3522 .5 1/3 .031 |
|
Si2 .1703 .4976 .2172 2/3 .056 |
|
Al2 .1703 .4976 .2172 1/3 .056 |
|
O1 0 .276 .5 .03 |
|
O2 .1622 .3244 .5 .02 |
|
O3 .2650 .530 .283 .05 |
|
O4 .1075 .4149 .331 .027 |
|
O5 .4181 .8362 .263 .06 |
|
O6 .160 .489 0 .045 |
|
WatF .12 0 0 .10 .10 |
|
WatH .1351 0 .364 .83 .11 |
|
WatI .288 .144 0 .53 .09 |
|
WatJ .274 .137 .24 .42 .10 |
|
WatK 0 0 .19 .37 .10 |
|
WatN .553 .277 0 .31 .10 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Stahl K, Artioli G |
| |
European Journal of Mineralogy 5 (1993) 851-856 |
|
A neutron powder diffraction study of fully deuterated laumontite |
|
_database_code_amcsd 0006493 |
|
14.863 13.169 7.537 90 110.18 90 C2/m |
|
atom x y z occ Biso |
|
Ca .2603 .5000 .7288 .9 |
|
Si1 .2361 .3816 .1454 .4 |
|
Si2 .0805 .3799 .3337 .4 |
|
Al .1342 .3094 .7378 .4 |
|
O1 .2558 .5000 .2224 .9 |
|
O2 .2061 .3789 .9125 .9 |
|
O3 .1369 .3771 .5457 .9 |
|
O4 .1470 .3475 .2065 .9 |
|
O5 .3307 .3186 .2589 .9 |
|
O6 .0448 .5000 .2729 .9 |
|
O7 .0123 .3095 .7272 .9 |
|
OW1 .0250 .1702 0 .5 3 |
|
OW2 .3887 .5000 .0069 1.4 |
|
OW5 .5000 .4419 .5000 .5 6 |
|
OW8 .1360 .1088 .3535 5.9 |
|
D1 .5066 .2943 .1150 .78 6.0 |
|
D21 .4369 .4454 .0125 .58 4.0 |
|
D22 .4359 .4535 .1374 .32 4.0 |
|
D5 .4529 .4722 .3872 .33 6.0 |
|
D81 .0853 .0720 .4316 .54 6.0 |
|
D82 .1562 .1509 .4638 .84 6.0 |
|
D83 .1228 .1682 .2421 .47 6.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Mordenite |
|
Passaglia E, Artioli G, Gualtieri A, Carnevali R |
| |
European Journal of Mineralogy 7 (1995) 429-438 |
|
Diagenetic mordenite from Ponza, Italy |
|
Locality: Ponza, Italy |
|
_database_code_amcsd 0006588 |
|
18.109 20.485 7.523 90 90 90 Cmcm |
|
atom x y z occ Uiso |
|
KA .000 .508 .077 .33 .030 |
|
NaA .000 .508 .077 .28 .030 |
|
CaF .000 .479 .250 .4 .023 |
|
SiT1 .190 .428 .543 .83 .049 |
|
AlT1 .190 .428 .543 .17 .049 |
|
SiT2 .199 .187 .542 .83 .030 |
|
AlT2 .199 .187 .542 .17 .030 |
|
SiT3 .079 .387 .250 .83 .026 |
|
AlT3 .079 .387 .250 .17 .026 |
|
SiT4 .090 .232 .250 .83 .050 |
|
AlT4 .090 .232 .250 .17 .050 |
|
O1 .128 .390 .428 .031 |
|
O2 .130 .192 .407 .010 |
|
O3 .258 .377 .524 .029 |
|
O4 .101 .311 .250 .038 |
|
O5 .186 .201 .750 .034 |
|
O6 .165 .421 .750 .079 |
|
O7 .223 .500 .500 .017 |
|
O8 .250 .250 .500 .045 |
|
O9 .000 .423 .250 .020 |
|
O10 .000 .235 .250 .045 |
|
Wat1 .000 .021 .250 .46 .045 |
|
Wat2 .300 .253 .032 .55 .045 |
|
Wat3 .500 .447 .000 .63 .045 |
|
Wat4 .478 .082 .250 .53 .045 |
|
Wat5 .408 .531 .250 .98 .045 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pumpellyite-(Al) |
| |
Artioli G, Geiger C A |
| |
Physics and Chemistry of Minerals 20 (1994) 443-453 |
|
The crystal chemistry of pumpellyite: An X-ray Rietveld |
|
refinement and 57Fe Mossbauer study |
|
Note: sample HR |
|
Locality: Hicks Ranch, California |
|
_database_code_amcsd 0007759 |
|
8.8193 5.9042 19.1138 90 97.433 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0538 0 .0894 .021 |
|
Si2 .1642 0 .2485 .021 |
|
Si3 .4690 0 .4013 .021 |
|
AlX .5 .25 .25 .512 .022 |
|
FeX .5 .25 .25 .133 .022 |
|
MgX .5 .25 .25 .355 .022 |
|
AlY .2519 .245 .4959 .970 .022 |
|
FeY .2519 .245 .4959 .030 .022 |
|
Ca1 .2511 .5 .3370 .015 |
|
Ca2 .1904 .5 .1553 .014 |
|
O1 .1341 .229 .0711 .0165 |
|
O2 .2697 .222 .2448 .0165 |
|
O3 .3723 .228 .4198 .0165 |
|
O4 .129 .5 .4435 .0165 |
|
OH5 .130 0 .4533 .0165 |
|
O6 .366 .5 .0447 .0165 |
|
OH7 .370 0 .0344 .0165 |
|
O8 .037 0 .1771 .0165 |
|
O9 .480 .5 .1793 .0165 |
|
OH10 .063 0 .3146 .0165 |
|
OH11 .502 .5 .3175 .0165 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pumpellyite-(Mg) |
|
Artioli G, Geiger C A |
| |
Physics and Chemistry of Minerals 20 (1994) 443-453 |
|
The crystal chemistry of pumpellyite: An X-ray Rietveld |
|
refinement and 57Fe Mossbauer study |
|
Note: sample K1 |
|
Locality: Keweenawan, Michigan |
|
_database_code_amcsd 0007760 |
|
8.8192 5.9192 19.1274 90 97.446 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0508 0 .0909 .008 |
|
Si2 .1672 0 .2489 .008 |
|
Si3 .4645 0 .4014 .008 |
|
AlX .5 .25 .25 .50 .023 |
|
FeX .5 .25 .25 .13 .023 |
|
MgX .5 .25 .25 .373 .023 |
|
AlY .2541 .242 .4976 .886 .023 |
|
FeY .2541 .242 .4976 .114 .023 |
|
Ca1 .2474 .5 .3388 .015 |
|
Ca2 .1878 .5 .1554 .014 |
|
O1 .1335 .224 .0721 .0104 |
|
O2 .2679 .225 .2417 .0104 |
|
O3 .3736 .220 .4168 .0104 |
|
O4 .136 .5 .4453 .0104 |
|
OH5 .128 0 .4568 .0104 |
|
O6 .368 .5 .0458 .0104 |
|
OH7 .370 0 .0368 .0104 |
|
O8 .035 0 .1730 .0104 |
|
O9 .485 .5 .1772 .0104 |
|
OH10 .070 0 .3135 .0104 |
|
OH11 .501 .5 .3122 .0104 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pumpellyite-(Fe2+) |
| |
Artioli G, Geiger C A |
| |
Physics and Chemistry of Minerals 20 (1994) 443-453 |
|
The crystal chemistry of pumpellyite: An X-ray Rietveld |
|
refinement and 57Fe Mossbauer study |
|
Note: sample BU |
|
Locality: Torrente Bulla, Italy |
|
_database_code_amcsd 0007761 |
|
8.8375 5.9520 19.1812 90 97.461 90 A2/m |
|
atom x y z occ Uiso |
|
Si1 .0475 0 .0905 .019 |
|
Si2 .1646 0 .2495 .019 |
|
Si3 .4645 0 .4007 .019 |
|
AlX .5 .25 .25 .425 .029 |
|
FeX .5 .25 .25 .253 .029 |
|
MgX .5 .25 .25 .322 .029 |
|
AlY .2524 .246 .4949 .706 .029 |
|
FeY .2524 .246 .4949 .294 .029 |
|
Ca1 .2494 .5 .3375 .023 |
|
Ca2 .1903 .5 .1550 .024 |
|
O1 .1343 .227 .0728 .0196 |
|
O2 .2609 .231 .2472 .0196 |
|
O3 .3663 .228 .4179 .0196 |
|
O4 .134 .5 .4461 .0196 |
|
OH5 .130 0 .4579 .0196 |
|
O6 .370 .5 .0448 .0196 |
|
OH7 .378 0 .0369 .0196 |
|
O8 .042 0 .1801 .0196 |
|
O9 .480 .5 .1780 .0196 |
|
OH10 .074 0 .3200 .0196 |
|
OH11 .511 .5 .3162 .0196 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Stahl K, Artioli G, Hanson J C |
| |
Physics and Chemistry of Minerals 23 (1996) 328-336 |
|
The dehydration process in the zeolite laumontite: |
|
a real-time synchrotron X-ray powder diffraction study |
|
Sample: T = 310 K |
|
_database_code_amcsd 0007946 |
|
14.8066 13.1678 7.5389 90 110.647 90 C2/m |
|
atom x y z occ Biso |
|
Si1 .2360 .3829 .1508 1.1 |
|
Si2 .0801 .3817 .3253 1.1 |
|
Al .1306 .3106 .7384 1.1 |
|
O1 .2617 .5 .2223 .8 |
|
O2 .2086 .3738 .9304 .8 |
|
O3 .1386 .3809 .5571 .8 |
|
O4 .1485 .3444 .2080 .8 |
|
O5 .3349 .3141 .2682 .8 |
|
O6 .0403 .5 .2487 .8 |
|
O7 .0118 .3141 .7326 .8 |
|
Ca .2666 .5 .7461 3.6 |
|
OWat1 .0250 .1709 0 4.0 |
|
OWat2 .3991 .5000 .0231 4.0 |
|
OWat5 .5 .4814 .5 .89 4.0 |
|
OWat8 .1400 .1176 .3520 .94 4.0 |
|
H1 .5066 .2944 .1150 .87 5.0 |
|
H21 .4473 .4454 .0287 .67 5.0 |
|
H22 .4463 .4535 .1536 .36 5.0 |
|
H5 .4529 .5114 .3872 .45 5.0 |
|
H81 .0898 .0812 .4275 .47 5.0 |
|
H82 .1607 .1601 .4597 .94 5.0 |
|
H83 .1273 .1774 .2380 .94 5.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Stahl K, Artioli G, Hanson J C |
| |
Physics and Chemistry of Minerals 23 (1996) 328-336 |
|
The dehydration process in the zeolite laumontite: |
|
a real-time synchrotron X-ray powder diffraction study |
|
Sample: T = 367 K |
|
_database_code_amcsd 0007947 |
|
14.7612 13.0891 7.5480 90 111.804 90 C2/m |
|
atom x y z occ Biso |
|
Si1 .2378 .3822 .1597 1.2 |
|
Si2 .0801 .3846 .3261 1.2 |
|
Al .1282 .3090 .7350 1.2 |
|
O1 .2566 .5 .2247 1.4 |
|
O2 .2132 .3765 .9280 1.4 |
|
O3 .1459 .3810 .5584 1.4 |
|
O4 .1504 .3411 .2123 1.4 |
|
O5 .3344 .3176 .2620 1.4 |
|
O6 .0477 .5 .2659 1.4 |
|
O7 .0080 .3112 .7201 1.4 |
|
Ca .2703 .5 .7563 2.2 |
|
OWat1 .0250 .1700 0 .09 4.0 |
|
OWat2 .4139 .4652 .0473 .93 4.0 |
|
OWat5 .5 .4331 .5 1.05 4.0 |
|
OWat8 .1165 .1185 .2978 .96 4.0 |
|
H1 .5066 .2943 .1150 .09 5.0 |
|
H21 .4621 .4106 .0529 .61 5.0 |
|
H22 .4611 .4187 .1778 .33 5.0 |
|
H5 .4529 .4634 .3872 .53 5.0 |
|
H81 .0658 .0817 .3755 .48 5.0 |
|
H82 .1367 .1606 .4077 .96 5.0 |
|
H83 .1008 .1787 .1930 .96 5.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Stahl K, Artioli G, Hanson J C |
| |
Physics and Chemistry of Minerals 23 (1996) 328-336 |
|
The dehydration process in the zeolite laumontite: |
|
a real-time synchrotron X-ray powder diffraction study |
|
Sample: T = 425 K |
|
_database_code_amcsd 0007948 |
|
14.6967 13.0756 7.4700 90 111.785 90 C2/m |
|
atom x y z occ Biso |
|
Si1 .2379 .3819 .1590 1.6 |
|
Si2 .0775 .3845 .3206 1.6 |
|
Al .1308 .3090 .7335 1.6 |
|
O1 .2549 .5 .2145 1.5 |
|
O2 .2165 .3742 .9276 1.5 |
|
O3 .1482 .3811 .5530 1.5 |
|
O4 .1439 .3446 .1998 1.5 |
|
O5 .3324 .3176 .2700 1.5 |
|
O6 .0429 .5 .2562 1.5 |
|
O7 .0079 .3123 .7235 1.5 |
|
Ca .2720 .5 .7491 2.5 |
|
OWat2 .4182 .4724 .0780 .93 4.0 |
|
OWat5 .5 .3482 .5 .26 4.0 |
|
OWat8 .1133 .1167 .3115 .99 4.0 |
|
H21 .4664 .4178 .0836 .61 5.0 |
|
H22 .4654 .4259 .2085 .33 5.0 |
|
H5 .4529 .3782 .3872 .13 5.0 |
|
H82 .1335 .1588 .4218 .99 5.0 |
|
H83 .1001 .1761 .2001 .99 5.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Stahl K, Artioli G, Hanson J C |
| |
Physics and Chemistry of Minerals 23 (1996) 328-336 |
|
The dehydration process in the zeolite laumontite: |
|
a real-time synchrotron X-ray powder diffraction study |
|
Sample: T = 500 K |
|
_database_code_amcsd 0007949 |
|
14.5601 13.1629 7.4291 90 110.582 90 C2/m |
|
atom x y z occ Biso |
|
Si1 .2408 .3834 .1509 1.6 |
|
Si2 .0781 .3862 .3161 1.6 |
|
Al .1336 .3082 .7318 1.6 |
|
O1 .2626 .5 .2255 1.8 |
|
O2 .2178 .3793 .9271 1.8 |
|
O3 .1447 .3784 .5483 1.8 |
|
O4 .1438 .3468 .1892 1.8 |
|
O5 .3353 .3169 .2638 1.8 |
|
O6 .0431 .5 .2646 1.8 |
|
O7 .0118 .3113 .7218 1.8 |
|
Ca .2645 .5 .7261 2.6 |
|
OWat2 .4132 .4837 -.1441 .23 4.7 |
|
OWat5 .5 .3853 .5 .35 4.7 |
|
OWat8 .1047 .1237 .2688 .86 4.7 |
|
H21 .4614 .4292 -.1885 .15 5.7 |
|
H22 .4604 .4373 -.0636 .08 5.7 |
|
H5 .4529 .4153 .3872 .17 5.7 |
|
H82 .1249 .1658 .3791 .86 5.7 |
|
H83 .0915 .1831 .1574 .86 5.7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Laumontite |
|
Stahl K, Artioli G, Hanson J C |
| |
Physics and Chemistry of Minerals 23 (1996) 328-336 |
|
The dehydration process in the zeolite laumontite: |
|
a real-time synchrotron X-ray powder diffraction study |
|
Sample: T = 584 K |
|
_database_code_amcsd 0007950 |
|
14.5279 13.1979 7.4370 90 110.368 90 C2/m |
|
atom x y z occ Biso |
|
Si1 .2406 .3831 .1491 1.8 |
|
Si2 .0784 .3860 .3175 1.8 |
|
Al .1323 .3082 .7325 1.8 |
|
O1 .2655 .5 .2148 1.9 |
|
O2 .2153 .3787 .9255 1.9 |
|
O3 .1473 .3785 .5483 1.9 |
|
O4 .1419 .3480 .1927 1.9 |
|
O5 .3353 .3178 .2577 1.9 |
|
O6 .0444 .5 .2673 1.9 |
|
O7 .0124 .3097 .7219 1.9 |
|
Ca .2634 .5 .7221 2.9 |
|
OWat2 .4052 .4700 -.1500 .20 6.0 |
|
OWat5 .5 .3900 .5 .19 6.0 |
|
OWat8 .1048 .1186 .2787 .77 6.0 |
|
H21 .4534 .4160 -.1550 .13 7.0 |
|
H22 .4524 .4240 -.0230 .07 7.0 |
|
H5 .4529 .4200 .3872 .10 7.0 |
|
H82 .1250 .1607 .3891 .77 7.0 |
|
H83 .0916 .1780 .1674 .77 7.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 300 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008209 |
|
8.0670 8.0670 8.0670 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0115 |
|
MgT 1/8 1/8 1/8 .5881 .0115 |
|
AlT 1/8 1/8 1/8 .0819 .0115 |
|
MgM 1/2 1/2 1/2 .0558 .0081 |
|
AlM 1/2 1/2 1/2 .9445 .0081 |
|
O .2598 .2598 .2598 .0130 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 523 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008210 |
|
8.0811 8.0811 8.0811 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0149 |
|
MgT 1/8 1/8 1/8 .5857 .0149 |
|
AlT 1/8 1/8 1/8 .0843 .0149 |
|
MgM 1/2 1/2 1/2 .0570 .0116 |
|
AlM 1/2 1/2 1/2 .9433 .0116 |
|
O .2598 .2598 .2598 .0157 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 773 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008211 |
|
8.0973 8.0973 8.0973 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0185 |
|
MgT 1/8 1/8 1/8 .5845 .0185 |
|
AlT 1/8 1/8 1/8 .0855 .0185 |
|
MgM 1/2 1/2 1/2 .0575 .0147 |
|
AlM 1/2 1/2 1/2 .9427 .0147 |
|
O .2597 .2597 .2597 .0188 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 973 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008212 |
|
8.1115 8.1115 8.1115 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0209 |
|
MgT 1/8 1/8 1/8 .1483 .0209 |
|
AlT 1/8 1/8 1/8 .6217 .0209 |
|
MgM 1/2 1/2 1/2 .2763 .0175 |
|
AlM 1/2 1/2 1/2 .6737 .0175 |
|
O .2595 .2595 .2595 .0213 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 1123 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008213 |
|
8.1256 8.1256 8.1256 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0239 |
|
MgT 1/8 1/8 1/8 .1481 .0239 |
|
AlT 1/8 1/8 1/8 .6219 .0239 |
|
MgM 1/2 1/2 1/2 .2764 .0188 |
|
AlM 1/2 1/2 1/2 .6737 .0188 |
|
O .2595 .2595 .2595 .0239 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 1273 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008214 |
|
8.1437 8.1437 8.1437 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0252 |
|
MgT 1/8 1/8 1/8 .1499 .0252 |
|
AlT 1/8 1/8 1/8 .6201 .0252 |
|
MgM 1/2 1/2 1/2 .2756 .0206 |
|
AlM 1/2 1/2 1/2 .6744 .0206 |
|
O .2597 .2597 .2597 .0262 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 1423 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008215 |
|
8.1612 8.1612 8.1612 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0284 |
|
MgT 1/8 1/8 1/8 .1528 .0284 |
|
AlT 1/8 1/8 1/8 .6172 .0284 |
|
MgM 1/2 1/2 1/2 .2742 .0220 |
|
AlM 1/2 1/2 1/2 .6757 .0220 |
|
O .2598 .2598 .2598 .0291 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 1573 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008216 |
|
8.1768 8.1768 8.1768 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0313 |
|
MgT 1/8 1/8 1/8 .1524 .0313 |
|
AlT 1/8 1/8 1/8 .6176 .0313 |
|
MgM 1/2 1/2 1/2 .2745 .0230 |
|
AlM 1/2 1/2 1/2 .6755 .0230 |
|
O .2599 .2599 .2599 .0326 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Pavese A, Artioli G, Russo U, Hoser A |
| |
Physics and Chemistry of Minerals 26 (1999) 242-250 |
|
Cation partitioning versus temperature in (Mg0.70Fe0.23)Al1.97O4 |
|
synthetic spinel by in situ neutron powder diffraction |
|
Sample: T = 1723 K |
|
Locality: synthetic |
|
_database_code_amcsd 0008217 |
|
8.1907 8.1907 8.1907 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeT 1/8 1/8 1/8 .23 .0341 |
|
MgT 1/8 1/8 1/8 .1530 .0341 |
|
AlT 1/8 1/8 1/8 .6170 .0341 |
|
MgM 1/2 1/2 1/2 .2742 .0240 |
|
AlM 1/2 1/2 1/2 .6758 .0240 |
|
O .2602 .2602 .2602 .0353 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 100 C |
|
_database_code_amcsd 0008457 |
|
4.8025 10.3648 6.0529 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .537 .00793 |
|
MgM1 0 0 0 .463 .00793 |
|
FeM2 .9919 .2787 1/4 .463 .00532 |
|
MgM2 .9919 .2787 1/4 .537 .00532 |
|
Si .4253 .0977 1/4 .00247 |
|
O1 .7683 .0915 1/4 .01124 |
|
O2 .2172 .4510 1/4 .00681 |
|
O3 .2826 .1641 .0348 .00738 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 200 C |
|
_database_code_amcsd 0008458 |
|
4.8065 10.3759 6.0609 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .537 .00967 |
|
MgM1 0 0 0 .463 .00967 |
|
FeM2 .9918 .2788 1/4 .463 .00719 |
|
MgM2 .9918 .2788 1/4 .537 .00719 |
|
Si .4251 .0977 1/4 .00356 |
|
O1 .7680 .0918 1/4 .01309 |
|
O2 .2174 .4515 1/4 .00826 |
|
O3 .2826 .1640 .0348 .00847 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 300 C |
|
_database_code_amcsd 0008459 |
|
4.8106 10.3863 6.0682 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .530 .01136 |
|
MgM1 0 0 0 .470 .01136 |
|
FeM2 .9925 .2787 1/4 .470 .00876 |
|
MgM2 .9925 .2787 1/4 .530 .00876 |
|
Si .4252 .0975 1/4 .00456 |
|
O1 .7680 .0923 1/4 .01462 |
|
O2 .2172 .4519 1/4 .00964 |
|
O3 .2827 .1638 .0351 .00962 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 350 C |
|
_database_code_amcsd 0008460 |
|
4.8126 10.3916 6.0721 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .525 .01187 |
|
MgM1 0 0 0 .475 .01187 |
|
FeM2 .9922 .2785 1/4 .475 .00962 |
|
MgM2 .9922 .2785 1/4 .525 .00962 |
|
Si .4250 .0974 1/4 .00524 |
|
O1 .7676 .0924 1/4 .01533 |
|
O2 .2169 .4521 1/4 .01023 |
|
O3 .2827 .1637 .0353 .00997 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 400 C |
|
_database_code_amcsd 0008461 |
|
4.8147 10.3971 6.0760 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .514 .01264 |
|
MgM1 0 0 0 .486 .01264 |
|
FeM2 .9923 .2785 1/4 .486 .01062 |
|
MgM2 .9923 .2785 1/4 .514 .01062 |
|
Si .4248 .0973 1/4 .00586 |
|
O1 .7678 .0924 1/4 .01664 |
|
O2 .2174 .4522 1/4 .01118 |
|
O3 .2827 .1636 .0353 .01068 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 450 C |
|
_database_code_amcsd 0008462 |
|
4.8168 10.4029 6.0800 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .515 .01354 |
|
MgM1 0 0 0 .485 .01354 |
|
FeM2 .9917 .2787 1/4 .485 .01127 |
|
MgM2 .9917 .2787 1/4 .515 .01127 |
|
Si .4246 .0972 1/4 .00623 |
|
O1 .7678 .0922 1/4 .0176 |
|
O2 .2174 .4522 1/4 .01149 |
|
O3 .2826 .1633 .0354 .01172 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 500 C |
|
_database_code_amcsd 0008463 |
|
4.8190 10.4091 6.0841 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .518 .01450 |
|
MgM1 0 0 0 .482 .01450 |
|
FeM2 .9919 .2787 1/4 .482 .01203 |
|
MgM2 .9919 .2787 1/4 .518 .01203 |
|
Si .4245 .0973 1/4 .00667 |
|
O1 .7679 .0919 1/4 .0189 |
|
O2 .2177 .4523 1/4 .01211 |
|
O3 .2826 .1633 .0355 .01221 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 550 C |
|
_database_code_amcsd 0008464 |
|
4.8212 10.4148 6.0882 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .515 .01573 |
|
MgM1 0 0 0 .485 .01573 |
|
FeM2 .9919 .2787 1/4 .485 .01273 |
|
MgM2 .9919 .2787 1/4 .515 .01273 |
|
Si .4242 .0973 1/4 .00741 |
|
O1 .7675 .0917 1/4 .0202 |
|
O2 .2175 .4524 1/4 .01295 |
|
O3 .2826 .1631 .0354 .01317 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 600 C |
|
_database_code_amcsd 0008465 |
|
4.8233 10.4211 6.0923 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .506 .01608 |
|
MgM1 0 0 0 .494 .01608 |
|
FeM2 .9913 .2790 1/4 .494 .01395 |
|
MgM2 .9913 .2790 1/4 .506 .01395 |
|
Si .4240 .0974 1/4 .00821 |
|
O1 .7682 .0913 1/4 .0211 |
|
O2 .2175 .4526 1/4 .01402 |
|
O3 .2824 .1629 .0355 .01384 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 700 C |
|
_database_code_amcsd 0008466 |
|
4.8276 10.4332 6.1001 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .484 .01714 |
|
MgM1 0 0 0 .516 .01714 |
|
FeM2 .9912 .2793 1/4 .516 .01678 |
|
MgM2 .9912 .2793 1/4 .484 .01678 |
|
Si .4234 .0974 1/4 .00958 |
|
O1 .7680 .0918 1/4 .0217 |
|
O2 .2168 .4529 1/4 .01623 |
|
O3 .2827 .1627 .0356 .01546 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 800 C |
|
_database_code_amcsd 0008467 |
|
4.8321 10.4453 6.1078 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .460 .01801 |
|
MgM1 0 0 0 .540 .01801 |
|
FeM2 .9906 .2793 1/4 .540 .0203 |
|
MgM2 .9906 .2793 1/4 .460 .0203 |
|
Si .4224 .0983 1/4 .01137 |
|
O1 .7661 .0932 1/4 .0239 |
|
O2 .2147 .4530 1/4 .0201 |
|
O3 .2838 .1624 .0353 .01726 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 850 C |
|
_database_code_amcsd 0008468 |
|
4.8341 10.4515 6.1115 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .449 .01864 |
|
MgM1 0 0 0 .551 .01864 |
|
FeM2 .9902 .2792 1/4 .551 .0218 |
|
MgM2 .9902 .2792 1/4 .449 .0218 |
|
Si .4221 .0985 1/4 .01201 |
|
O1 .7658 .0933 1/4 .0245 |
|
O2 .2142 .4532 1/4 .0217 |
|
O3 .2839 .1625 .0354 .01856 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 900 C |
|
_database_code_amcsd 0008469 |
|
4.8363 10.4582 6.1155 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .443 .0194 |
|
MgM1 0 0 0 .557 .0194 |
|
FeM2 .9896 .2792 1/4 .557 .0233 |
|
MgM2 .9896 .2792 1/4 .443 .0233 |
|
Si .4217 .0988 1/4 .0131 |
|
O1 .7655 .0933 1/4 .0259 |
|
O2 .2139 .4535 1/4 .0229 |
|
O3 .2837 .1625 .0355 .01972 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 1050 C |
|
_database_code_amcsd 0008470 |
|
4.8426 10.4810 6.1284 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .449 .0177 |
|
MgM1 0 0 0 .551 .0177 |
|
FeM2 .9798 .2815 1/4 .551 .0267 |
|
MgM2 .9798 .2815 1/4 .449 .0267 |
|
Si .4205 .0958 1/4 .0165 |
|
O1 .7677 .0953 1/4 .0230 |
|
O2 .2211 .4537 1/4 .0260 |
|
O3 .2861 .1650 .0387 .0212 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 1150 C |
|
_database_code_amcsd 0008471 |
|
4.8472 10.4955 6.1368 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .436 .0196 |
|
MgM1 0 0 0 .564 .0196 |
|
FeM2 .9794 .2819 1/4 .564 .0301 |
|
MgM2 .9794 .2819 1/4 .436 .0301 |
|
Si .4203 .0959 1/4 .0180 |
|
O1 .7676 .0954 1/4 .0242 |
|
O2 .2214 .4540 1/4 .0283 |
|
O3 .2861 .1652 .0392 .0238 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 1200 C |
|
_database_code_amcsd 0008472 |
|
4.8488 10.5009 6.1399 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .420 .0202 |
|
MgM1 0 0 0 .580 .0202 |
|
FeM2 .9786 .2817 1/4 .580 .0317 |
|
MgM2 .9786 .2817 1/4 .420 .0317 |
|
Si .4202 .0960 1/4 .0186 |
|
O1 .7666 .0957 1/4 .0239 |
|
O2 .2207 .4543 1/4 .0289 |
|
O3 .2859 .1653 .0395 .0249 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 1225 C |
|
_database_code_amcsd 0008473 |
|
4.8494 10.5023 6.1409 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .418 .0200 |
|
MgM1 0 0 0 .582 .0200 |
|
FeM2 .9781 .2817 1/4 .582 .0317 |
|
MgM2 .9781 .2817 1/4 .418 .0317 |
|
Si .4210 .0955 1/4 .0184 |
|
O1 .7663 .0961 1/4 .0230 |
|
O2 .2211 .4541 1/4 .0292 |
|
O3 .2855 .1654 .0395 .0248 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Redfern S A T, Artioli G, Rinaldi R, Henderson C M B, Knight K S, Wood B J |
| |
Physics and Chemistry of Minerals 27 (2000) 630-637 |
|
Octahedral cation ordering in olivine at high temperature. II: an in situ |
|
neutron powder diffraction study on synthetic MgFeSiO4 (Fa50) |
|
Sample: T = 1250 C |
|
_database_code_amcsd 0008474 |
|
4.8497 10.5034 6.1418 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
FeM1 0 0 0 .420 .0201 |
|
MgM1 0 0 0 .580 .0201 |
|
FeM2 .9764 .2818 1/4 .580 .0327 |
|
MgM2 .9764 .2818 1/4 .420 .0327 |
|
Si .4209 .0954 1/4 .0183 |
|
O1 .7672 .0967 1/4 .0219 |
|
O2 .2211 .4540 1/4 .0298 |
|
O3 .2857 .1658 .0399 .0252 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 20 C |
|
_database_code_amcsd 0009012 |
|
4.77572 10.27159 6.00235 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .698 .00278 |
|
Mg1 0 0 0 .302 .00278 |
|
Co2 .9912 .27708 .25 .302 .00507 |
|
Mg2 .9912 .27708 .25 .698 .00507 |
|
Si .42513 .09485 .25 .00385 |
|
O1 .76762 .09247 .25 .00556 |
|
O2 .21814 .44846 .25 .00542 |
|
O3 .27961 .16408 .03348 .00595 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 300 C |
|
_database_code_amcsd 0009013 |
|
4.78873 10.30879 6.02484 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .684 .00868 |
|
Mg1 0 0 0 .316 .00868 |
|
Co2 .9899 .27732 .25 .316 .00886 |
|
Mg2 .9899 .27732 .25 .684 .00886 |
|
Si .4256 .09517 .25 .00635 |
|
O1 .7667 .09342 .25 .01082 |
|
O2 .2163 .44893 .25 .01067 |
|
O3 .27897 .16389 .03391 .01111 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 600 C |
|
_database_code_amcsd 0009014 |
|
4.80159 10.34656 6.04592 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .690 .01287 |
|
Mg1 0 0 0 .310 .01287 |
|
Co2 .9880 .27787 .25 .310 .01358 |
|
Mg2 .9880 .27787 .25 .690 .01358 |
|
Si .4257 .09582 .25 .01001 |
|
O1 .7656 .09386 .25 .01497 |
|
O2 .2173 .44962 .25 .01623 |
|
O3 .27975 .16435 .03417 .01580 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 800 C |
|
_database_code_amcsd 0009015 |
|
4.81065 10.37135 6.06168 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .694 .01308 |
|
Mg1 0 0 0 .306 .01308 |
|
Co2 .9874 .28007 .25 .306 .01814 |
|
Mg2 .9874 .28007 .25 .694 .01814 |
|
Si .4250 .09449 .25 .01201 |
|
O1 .7643 .09452 .25 .01703 |
|
O2 .2178 .44985 .25 .01979 |
|
O3 .28001 .16484 .03481 .02008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
CoMgSiO4 |
| |
Rinaldi R, Gatta G D, Artioli G, Knight K S, Geiger C A |
| |
Physics and Chemistry of Minerals 32 (2005) 655-664 |
|
Crystal chemistry, cation ordering and thermoelastic |
|
behavior of CoMgSiO4 olivine at high temperature |
|
as studied by in situ neutron powder diffraction |
|
Sample: T = 1000 C |
|
_database_code_amcsd 0009016 |
|
4.82045 10.39863 6.07821 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Co1 0 0 0 .659 .01773 |
|
Mg1 0 0 0 .341 .01773 |
|
Co2 .9875 .27961 .25 .341 .02268 |
|
Mg2 .9875 .27961 .25 .659 .02268 |
|
Si .4249 .09516 .25 .01518 |
|
O1 .7640 .09441 .25 .02242 |
|
O2 .2171 .45040 .25 .02325 |
|
O3 .2801 .16480 .03503 .02233 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 20 C |
|
_database_code_amcsd 0009057 |
|
18.2429 8.8171 5.1894 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3780 .6514 .8714 .967 .00695 |
|
FeM1 .3780 .6514 .8714 .023 .00695 |
|
MgM2 .3754 .4879 .3508 .853 .01089 |
|
FeM2 .3754 .4879 .3508 .127 .01089 |
|
SiA .2700 .3468 .0527 .00153 |
|
SiB .4724 .3370 .7975 .97 .00153 |
|
AlB .4724 .3370 .7975 .03 .00153 |
|
O1A .1840 .3305 .0362 .00218 |
|
O1B .5618 .3462 .7963 .00218 |
|
O2A .3092 .5042 .0396 .00218 |
|
O2B .4318 .4895 .6888 .00218 |
|
O3A .3036 .2281 -.1686 .00218 |
|
O3B .4478 .1967 .6015 .00218 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,200 C |
|
_database_code_amcsd 0009058 |
|
18.4588 8.9638 5.2848 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3814 .6504 .8953 .919 .04519 |
|
FeM1 .3814 .6504 .8953 .071 .04519 |
|
MgM2 .3723 .4848 .3715 .901 .05034 |
|
FeM2 .3723 .4848 .3715 .079 .05034 |
|
SiA .2710 .3464 .0655 .01735 |
|
SiB .4757 .3423 .7714 .97 .01735 |
|
AlB .4757 .3423 .7714 .03 .01735 |
|
O1A .1854 .3383 .0582 .01959 |
|
O1B .5632 .3427 .7823 .01959 |
|
O2A .3113 .5029 .0474 .01959 |
|
O2B .4324 .4964 .7068 .01959 |
|
O3A .3027 .2368 -.1691 .01959 |
|
O3B .4503 .2093 .5739 .01959 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,175 C |
|
_database_code_amcsd 0009059 |
|
18.4517 8.9612 5.2797 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3814 .6514 .8937 .928 .04322 |
|
FeM1 .3814 .6514 .8937 .062 .04322 |
|
MgM2 .3729 .4850 .3692 .892 .04855 |
|
FeM2 .3729 .4850 .3692 .088 .04855 |
|
SiA .2712 .3464 .0647 .01682 |
|
SiB .4756 .3417 .7733 .97 .01682 |
|
AlB .4756 .3417 .7733 .03 .01682 |
|
O1A .1856 .3390 .0562 .01900 |
|
O1B .5629 .3435 .7843 .01900 |
|
O2A .3119 .5031 .0477 .01900 |
|
O2B .4321 .4956 .7053 .01900 |
|
O3A .3028 .2363 -.1702 .01900 |
|
O3B .4503 .2082 .5758 .01900 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,150 C |
|
_database_code_amcsd 0009060 |
|
18.4450 8.9589 5.2749 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3812 .6516 .8913 .927 .04139 |
|
FeM1 .3812 .6516 .8913 .063 .04139 |
|
MgM2 .3731 .4852 .3673 .893 .04650 |
|
FeM2 .3731 .4852 .3673 .087 .04650 |
|
SiA .2710 .3473 .0621 .01572 |
|
SiB .4753 .3398 .7761 .97 .01572 |
|
AlB .4753 .3398 .7761 .03 .01572 |
|
O1A .1852 .3395 .0535 .01780 |
|
O1B .5626 .3430 .7859 .01780 |
|
O2A .3115 .5039 .0470 .01780 |
|
O2B .4321 .4944 .7045 .01780 |
|
O3A .3024 .2353 -.1706 .01780 |
|
O3B .4499 .2071 .5776 .01780 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,125 C |
|
_database_code_amcsd 0009061 |
|
18.4378 8.9555 5.2711 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3811 .6518 .8904 .925 .04085 |
|
FeM1 .3811 .6518 .8904 .065 .04085 |
|
MgM2 .3732 .4852 .3656 .895 .04562 |
|
FeM2 .3732 .4852 .3656 .085 .04562 |
|
SiA .2712 .3470 .0615 .01538 |
|
SiB .4753 .3398 .7762 .97 .01538 |
|
AlB .4753 .3398 .7762 .03 .01538 |
|
O1A .1854 .3386 .0530 .01742 |
|
O1B .5626 .3437 .7859 .01742 |
|
O2A .3114 .5040 .0467 .01742 |
|
O2B .4321 .4944 .7037 .01742 |
|
O3A .3024 .2351 -.1703 .01742 |
|
O3B .4499 .2067 .5783 .01742 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,100 C |
|
_database_code_amcsd 0009062 |
|
18.4314 8.9520 5.2674 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3809 .6518 .8889 .925 .04020 |
|
FeM1 .3809 .6518 .8889 .065 .04020 |
|
MgM2 .3736 .4855 .3648 .895 .04412 |
|
FeM2 .3736 .4855 .3648 .085 .04412 |
|
SiA .2712 .3475 .0612 .01488 |
|
SiB .4751 .3392 .7769 .97 .01488 |
|
AlB .4751 .3392 .7769 .03 .01488 |
|
O1A .1853 .3386 .0516 .01687 |
|
O1B .5627 .3429 .7863 .01687 |
|
O2A .3112 .5045 .0467 .01687 |
|
O2B .4321 .4934 .7026 .01687 |
|
O3A .3026 .2348 -.1702 .01687 |
|
O3B .4499 .2061 .5792 .01687 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,075 C |
|
_database_code_amcsd 0009063 |
|
18.4244 8.9481 5.2639 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3807 .6519 .8876 .924 .03851 |
|
FeM1 .3807 .6519 .8876 .066 .03851 |
|
MgM2 .3740 .4848 .3645 .896 .04247 |
|
FeM2 .3740 .4848 .3645 .084 .04247 |
|
SiA .2712 .3473 .0599 .01460 |
|
SiB .4751 .3385 .7767 .97 .01460 |
|
AlB .4751 .3385 .7767 .03 .01460 |
|
O1A .1851 .3403 .0497 .01656 |
|
O1B .5626 .3420 .7869 .01656 |
|
O2A .3112 .5046 .0470 .01656 |
|
O2B .4321 .4929 .7024 .01656 |
|
O3A .3025 .2344 -.1702 .01656 |
|
O3B .4499 .2054 .5800 .01656 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,050 C |
|
_database_code_amcsd 0009064 |
|
18.4197 8.9449 5.2609 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3806 .6508 .8844 .924 .03678 |
|
FeM1 .3806 .6508 .8844 .066 .03678 |
|
MgM2 .3736 .4851 .3667 .896 .04140 |
|
FeM2 .3736 .4851 .3667 .084 .04140 |
|
SiA .2707 .3470 .0616 .01394 |
|
SiB .4746 .3391 .7768 .97 .01394 |
|
AlB .4746 .3391 .7768 .03 .01394 |
|
O1A .1847 .3419 .0484 .01583 |
|
O1B .5623 .3399 .7884 .01583 |
|
O2A .3105 .5052 .0453 .01583 |
|
O2B .4316 .4926 .7020 .01583 |
|
O3A .3024 .2343 -.1697 .01583 |
|
O3B .4501 .2047 .5813 .01583 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,025 C |
|
_database_code_amcsd 0009065 |
|
18.4125 8.9408 5.2577 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3806 .6516 .8829 .929 .03836 |
|
FeM1 .3806 .6516 .8829 .061 .03836 |
|
MgM2 .3738 .4853 .3643 .891 .04045 |
|
FeM2 .3738 .4853 .3643 .089 .04045 |
|
SiA .2708 .3471 .0603 .01337 |
|
SiB .4745 .3387 .7781 .97 .01337 |
|
AlB .4745 .3387 .7781 .03 .01337 |
|
O1A .1849 .3416 .0481 .01520 |
|
O1B .5624 .3400 .7888 .01520 |
|
O2A .3105 .5057 .0452 .01520 |
|
O2B .4319 .4922 .7018 .01520 |
|
O3A .3023 .2340 -.1701 .01520 |
|
O3B .4498 .2041 .5818 .01520 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 1,000 C |
|
_database_code_amcsd 0009066 |
|
18.4047 8.9366 5.2543 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3801 .6525 .8848 .928 .03640 |
|
FeM1 .3801 .6525 .8848 .062 .03640 |
|
MgM2 .3748 .4852 .3611 .892 .03988 |
|
FeM2 .3748 .4852 .3611 .088 .03988 |
|
SiA .2711 .3481 .0582 .01347 |
|
SiB .4747 .3375 .7783 .97 .01347 |
|
AlB .4747 .3375 .7783 .03 .01347 |
|
O1A .1852 .3385 .0474 .01531 |
|
O1B .5624 .3426 .7875 .01531 |
|
O2A .3108 .5052 .0462 .01531 |
|
O2B .4322 .4911 .7018 .01531 |
|
O3A .3027 .2335 -.1701 .01531 |
|
O3B .4496 .2037 .5820 .01531 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Enstatite |
|
Gatta G D, Rinaldi R, Knight K S, Molin G, Artioli G |
| |
Physics and Chemistry of Minerals 34 (2007) 185-200 |
|
High temperature structural and thermoelastic behaviour of mantle |
|
orthopyroxene: an in situ neutron powder diffraction study |
|
Sample: T = 975 C |
|
_database_code_amcsd 0009067 |
|
18.3995 8.9329 5.2519 90 90 90 Pbca |
|
atom x y z occ Uiso |
|
MgM1 .3803 .6520 .8821 .927 .03589 |
|
FeM1 .3803 .6520 .8821 .063 .03589 |
|
MgM2 .3743 .4852 .3617 .893 .03947 |
|
FeM2 .3743 .4852 .3617 .087 .03947 |
|
SiA .2707 .3472 .0590 .01273 |
|
SiB .4744 .3376 .7791 .97 .01273 |
|
AlB .4744 .3376 .7791 .03 .01273 |
|
O1A .1849 .3408 .0471 .01450 |
|
O1B .5622 .3409 .7890 .01450 |
|
O2A .3104 .5058 .0446 .01450 |
|
O2B .4320 .4916 .7012 .01450 |
|
O3A .3022 .2333 -.1700 .01450 |
|
O3B .4494 .2033 .5835 .01450 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
|
| |
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