American Mineralogist Crystal Structure Database

104 matching records for this search.

Garronite-Ca
 
Artioli G
Download am/vol77/AM77_189.pdf
American Mineralogist 77 (1992) 189-196
The crystal structure of garronite
Locality: Goble, Oregon
_database_code_amcsd 0001442
9.9266 9.9266 10.3031 90 90 90 I-4m2
atom     x     y     z  occ Uiso
Al1  .1607 .1607    .5 .375 .039
Si1  .1607 .1607    .5 .625 .039
Al2  .3421 .1579   .25 .375 .051
Si2  .3421 .1579   .25 .625 .051
O11  .1746     0 .5351      .034
O12  .3078     0 .2192      .032
O2   .2922 .2488 .1244      .085
Ca1      0  .352  .094 .197 .110
Ca2      0  .238  .107 .155 .110
Na       0  .281  .223  .10  .08
Wat1     0     0  .159      .117
Wat2  .105  .395   .25  .14 .026
Wat2b .161  .433  .234  .24 .026
Wat3     0  .173  .981  .39  .21
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Garronite-Ca
 
Artioli G
Download am/vol77/AM77_189.pdf
American Mineralogist 77 (1992) 189-196
The crystal structure of garronite
Locality: Fara Vicentina, Italy
_database_code_amcsd 0001443
9.8712 9.8712 10.2987 90 90 90 I-4m2
atom     x    y    z  occ Uiso
Al1   .155 .155   .5 .375 .025
Si1   .155 .155   .5 .625 .025
Al2   .340 .160  .25 .375 .018
Si2   .340 .160  .25 .625 .018
O11    .15    0  .55      .029
O12    .30    0  .23      .020
O2    .291  .26 .127      .084
Ca1      0 .407 .080 .262  .04
Ca2      0 .206 .086 .174 .049
Wat1     0    0 .124  .59  .03
Wat1b    0    0  .22  .19  .14
Wat2  .157 .433 .228  .59 .043
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Albite
Download hom/albite.pdf
Smith J V, Artioli G
Download am/vol71/AM71_727.pdf
American Mineralogist 71 (1986) 727-733
Low albite, NaAlSi3O8: Neutron diffraction study of crystal structure at 13 K
Locality: Amelia, Virginia, USA
Note: T = 13 K
_database_code_amcsd 0001015
8.1151 12.7621 7.1576 94.218 116.803 87.707 C-1
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Al1o .00896 .16774 .20773 .00098 .00036 .00109 -.00009 .00049  .00008
Si1m .00359 .82131 .23701 .00084 .00038 .00094  .00003 .00043  .00010
Si2o .69041 .10996 .31323 .00080 .00033 .00113 -.00001 .00040  .00011
Si2m .67890 .88190 .35960 .00087 .00038 .00112  .00000 .00043  .00012
Na   .26470 .98952 .14441 .00162 .00118 .00320 -.00012 .00099 -.00053
OA1  .00565 .12907 .96644 .00203 .00063 .00138 -.00002 .00097  .00023
OA2  .58864 .99755 .27889 .00125 .00039 .00209 -.00005 .00059  .00020
OBo  .81264 .10794 .19019 .00157 .00070 .00254 -.00023 .00134  .00004
OBm  .81931 .85141 .25924 .00160 .00081 .00313  .00018 .00161  .00013
OCo  .01020 .30192 .26814 .00139 .00046 .00255 -.00019 .00079 -.00002
OCm  .02294 .69437 .22592 .00147 .00043 .00235  .00018 .00059  .00018
ODo  .21013 .10901 .38942 .00158 .00071 .00138  .00012 .00030  .00020
ODm  .18503 .86821 .43708 .00157 .00072 .00138 -.00020 .00008 -.00003
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Beryl
Download hom/beryl.pdf
Artioli G, Rinaldi R, Stahl K, Zanazzi P F
Download am/vol78/AM78_762.pdf
American Mineralogist 78 (1993) 762-768
Structure refinements of beryl by single-crystal neutron and X-ray diffraction
Sample no. 1, morganite, probed with neutrons, T = 30 K
_database_code_amcsd 0001602
9.197 9.197 9.202 90 90 120 P6/mcc
atom     x     y     z  occ Biso
Si   .3895 .1182     0      0.34
Be      .5     0   .25 .888 0.33
Li      .5     0   .25 .105 0.33
Al     2/3   1/3   .25      0.26
O1   .3065 .2357     0      0.65
O2   .4988 .1468 .1449      0.62
OW       0     0   .25  .72  2.0
Cs       0     0   .25 .083  2.0
Na       0     0     0  .24  1.5
H     .092  .062  .316 .123  5.0
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Beryl
Download hom/beryl.pdf
Artioli G, Rinaldi R, Stahl K, Zanazzi P F
Download am/vol78/AM78_762.pdf
American Mineralogist 78 (1993) 762-768
Structure refinements of beryl by single-crystal neutron and X-ray diffraction
Sample no. 1, morganite, probed with neutrons, T = 295 K
_database_code_amcsd 0001603
9.208 9.208 9.197 90 90 120 P6/mcc
atom      x      y      z  occ Biso
Si    .3889  .1182      0      0.29
Be       .5      0    .25 .894 0.46
Li       .5      0    .25 .106 0.46
Al      2/3    1/3    .25      0.33
O1    .3062  .2351      0      0.85
O2   .49842 .14681 .14499      0.71
OW        0      0    .25  .61  3.6
Cs        0      0    .25 .083  3.6
Na        0      0      0  .24  2.1
H      .072   .090   .318 .105  4.0
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Beryl
Download hom/beryl.pdf
Artioli G, Rinaldi R, Stahl K, Zanazzi P F
Download am/vol78/AM78_762.pdf
American Mineralogist 78 (1993) 762-768
Structure refinements of beryl by single-crystal neutron and X-ray diffraction
Sample no. 1, morganite, probed with X-rays, T = 295 K
_database_code_amcsd 0001604
9.208 9.208 9.197 90 90 120 P6/mcc
atom     x     y     z  occ Biso
Si   .3880 .1165     0      0.32
Be      .5     0   .25 .894 0.60
Li      .5     0   .25 .106 0.60
Al     2/3   1/3   .25      0.35
O1   .3092 .2364     0      0.87
O2   .4988 .1459 .1454      0.62
Wat      0     0     0  .16  4.9
Cs       0     0   .25 .096  7.8
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Beryl
Download hom/beryl.pdf
Artioli G, Rinaldi R, Stahl K, Zanazzi P F
Download am/vol78/AM78_762.pdf
American Mineralogist 78 (1993) 762-768
Structure refinements of beryl by single-crystal neutron and X-ray diffraction
Sample no. 2, aquamarine, probed with neutrons, T = 295 K
_database_code_amcsd 0001605
9.218 9.218 9.197 90 90 120 P6/mcc
atom      x      y      z  occ Biso
Si    .3872  .1157      0      0.23
Be       .5      0    .25      0.45
Al      2/3    1/3    .25 .985 0.27
Fe      2/3    1/3    .25 .015 0.27
O1    .3098  .2363      0      0.69
O2   .49866 .14541 .14517      0.46
Na        0      0    .25 .016  5.0
OW        0      0    .25  .24  5.0
H         0      0   .165  .13  4.0
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Beryl
Download hom/beryl.pdf
Artioli G, Rinaldi R, Stahl K, Zanazzi P F
Download am/vol78/AM78_762.pdf
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
_database_code_amcsd 0001606
9.218 9.218 9.197 90 90 120 P6/mcc
atom      x      y     z  occ Biso
Si   .38735 .11563     0      0.24
Be       .5      0   .25      0.45
Al      2/3    1/3   .25 .985 0.21
Fe      2/3    1/3   .25 .015 0.21
O1    .3099  .2365     0      0.80
O2    .4986  .1454 .1452      0.47
Wat       0      0   .25  .48  8.5
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Penkvilksite
Download hom/penkvilksite.pdf
Merlino S, Pasero M, Artioli G, Khomyakov A P
Download am/vol79/AM79_1185.pdf
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
Note: polytype 2O
_database_code_amcsd 0001688
16.3721 8.7492 7.4020 90 90 90 Pnca
atom     x     y      z occ  Uiso
Ti       0    .5      0  .9 .0310
Zr       0    .5      0  .1 .0310
Si1  .0825 .1613  .1247     .0312
Si2  .1567 .4399  .2603     .0161
Na   .1023 .6911  .6220      .063
O1   .1599 .2612  .2006      .025
O2   .0501 .0372  .2695      .028
O3   .0074 .2704  .0633      .025
O4   .1162 .0507 -.0389      .033
O5   .1115 .5394  .1052      .021
O6     .25    .5  .2705      .016
OW   .1954 .6844 -.1548      .049
H1    .173  .586  -.108       .10
H2    .242  .650  -.232       .14
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Penkvilksite
Download hom/penkvilksite.pdf
Merlino S, Pasero M, Artioli G, Khomyakov A P
Download am/vol79/AM79_1185.pdf
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
Note: polytype 1M
Data has been corrected according to the ICSD
_database_code_amcsd 0001689
8.956 8.727 7.387 90 112.74 90 P2_1/c
atom     x     y     z  Uiso
Ti       0    .5     0 .0072
Si1  .1598 .1599 .1981 .0081
Si2  .3138 .4423 .4067 .0082
Na   .1928 .6912 .7136 .0266
O1   .3136 .2621 .3462 .0124
O2   .1032 .0379 .3202 .0118
O3   .0207 .2781 .0677 .0119
O4   .2347 .0519 .0704 .0126
O5   .2091 .5387 .2153 .0109
O6      .5     0     0 .0142
OW   .3696 .6888 .0286 .0451
H1    .330  .605  .093   .17
H2    .488  .667  .066   .17
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Forsterite
Download hom/forsterite.pdf
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
Download am/vol80/AM80_197.pdf
American Mineralogist 80 (1995) 197-200
High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
neutron diffraction study
T = room temperature
Atomic parameters obtained from the ICSD
_database_code_amcsd 0001718
4.740 10.230 5.960 90 90 90 Pbnm
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 .879  .0053  .0049  .0058 -.0012 -.0004 -.0005
Fe1      0     0     0 .121  .0053  .0049  .0058 -.0012 -.0004 -.0005
Mg2  .9897 .2788   .25 .881  .0073  .0049  .0060  .0006      0      0
Fe2  .9897 .2788   .25 .119  .0073  .0049  .0060  .0006      0      0
Si   .4275 .0937   .25       .0039  .0017  .0039  .0011      0      0
O1   .7666 .0909   .25       .0050  .0072  .0060  .0007      0      0
O2   .2207 .4487   .25       .0069  .0018  .0071  .0002      0      0
O3   .2788 .1637 .0337       .0068  .0058  .0062  .0002  .0002  .0010
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Forsterite
Download hom/forsterite.pdf
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
Download am/vol80/AM80_197.pdf
American Mineralogist 80 (1995) 197-200
High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
neutron diffraction study
T = 880 C
Atomic parameters obtained from the ICSD
_database_code_amcsd 0001719
4.76 10.33 6.05 90 90 90 Pbnm
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 .868  .0303  .0229  .0197  .0022 -.0050 -.0023
Fe1      0     0     0 .132  .0303  .0229  .0197  .0022 -.0050 -.0023
Mg2  .9922 .2782   .25 .892  .0251  .0141  .0252  .0029      0      0
Fe2  .9922 .2782   .25 .108  .0251  .0141  .0252  .0029      0      0
Si   .4266 .0944   .25       .0058  .0081  .0194  .0037      0      0
O1   .7671 .0913   .25       .0139  .0201  .0196  .0071      0      0
O2   .2203 .4504   .25       .0117  .0090  .0292 -.0024      0      0
O3   .2813 .1630 .0356       .0203  .0170  .0196 -.0019 -.0035  .0089
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Forsterite
Download hom/forsterite.pdf
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
Download am/vol80/AM80_197.pdf
American Mineralogist 80 (1995) 197-200
High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
neutron diffraction study
T = 960 C
Atomic parameters obtained from the ICSD
_database_code_amcsd 0001720
4.769 10.33 6.037 90 90 90 Pbnm
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 .902  .0197  .0326  .0190 -.0039 -.0029 -.0048
Fe1      0     0     0 .098  .0197  .0326  .0190 -.0039 -.0029 -.0048
Mg2  .9923 .2799   .25 .858  .0253  .0207  .0259  .0028      0      0
Fe2  .9923 .2799   .25 .142  .0253  .0207  .0259  .0028      0      0
Si   .4270 .0938   .25       .0084  .0191  .0140  .0022      0      0
O1   .7650 .0912   .25       .0133  .0275  .0212  .0014      0      0
O2   .2205 .4502   .25       .0214  .0125  .0233 -.0001      0      0
O3   .2825 .1634 .0355       .0200  .0228  .0208  .0003 -.0009  .0066
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Forsterite
Download hom/forsterite.pdf
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
Download am/vol80/AM80_197.pdf
American Mineralogist 80 (1995) 197-200
High-temperature Fe-Mg cation partitioning in olivine: In-situ single-crystal
neutron diffraction study
T = 1030 C
Atomic parameters obtained from the ICSD
_database_code_amcsd 0001721
4.772 10.35 6.053 90 90 90 Pbnm
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 .907  .0255  .0282  .0199 -.0055 -.0039 -.0058
Fe1      0     0     0 .093  .0255  .0282  .0199 -.0055 -.0039 -.0058
Mg2  .9915 .2804   .25 .853  .0299  .0175  .0268  .0013      0      0
Fe2  .9915 .2804   .25 .147  .0299  .0175  .0268  .0013      0      0
Si   .4276 .0941   .25       .0108  .0181  .0165  .0025      0      0
O1   .7641 .0909   .25       .0150  .0191  .0236  .0014      0      0
O2   .2217 .4515   .25       .0243  .0108  .0262  .0010      0      0
O3   .2820 .1635 .0359       .0255  .0165  .0223  .0005 -.0013  .0078
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Forsterite
Download hom/forsterite.pdf
Artioli G, Rinaldi R, Wilson C C, Zanazzi P F
Download am/vol80/AM80_197.pdf
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
4.770 10.380 6.070 90 90 90 Pbnm
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
Fe1      0     0     0 .086  .0256  .0384  .0300  .0064 -.0018 -.0039
Mg2  .9939 .2785   .25 .846  .0383  .0204  .0394 -.0039      0      0
Fe2  .9939 .2785   .25 .154  .0383  .0204  .0394 -.0039      0      0
Si   .4269 .0951   .25       .0095  .0173  .0147  .0008      0      0
O1   .7640 .0926   .25       .0204  .0265  .0310  .0022      0      0
O2   .2206 .4513   .25       .0291  .0068  .0361 -.0024      0      0
O3   .2806 .1624 .0361       .0184  .0294  .0382  .0006 -.0009  .0093
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Pyrope
Download hom/pyrope.pdf
Pavese A, Artioli G, Prencipe M
Download am/vol80/AM80_457.pdf
American Mineralogist 80 (1995) 457-464
X-ray single-crystal diffraction study of pyrope in the temperature range
30-973 K
T = 30 K
_database_code_amcsd 0001740
11.439 11.439 11.439 90 90 90 Ia-3d
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
Al         0       0       0 .000283 .000283 .000283 -.000003 -.000003 -.000003
Mg         0     .25    .125 .000631 .000631 .000393  .000113        0        0
O    .032907 .050688 .653311 .000438 .000534 .000359  .000055 -.000096  .000007
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Pyrope
Download hom/pyrope.pdf
Pavese A, Artioli G, Prencipe M
Download am/vol80/AM80_457.pdf
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
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
Al        0      0      0 .000520 .000520 .000520 -.000002 -.000002 -.000002
Mg        0    .25   .125 .001622 .001622 .000738  .000483        0        0
O    .03295 .05032 .65334 .000757 .000939 .000589  .000133 -.000174 -.000029
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Pyrope
Download hom/pyrope.pdf
Pavese A, Artioli G, Prencipe M
Download am/vol80/AM80_457.pdf
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
11.5129 11.5129 11.5129 90 90 90 Ia-3d
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
Al        0      0      0 .001216 .001216 .001216 .000003  .000003  .000003
Mg        0    .25   .125 .003870 .003870 .001720 .001060        0        0
O    .03306 .04963 .65344 .001720 .002170 .001310 .000314 -.000437 -.000077
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Pyrope
Download hom/pyrope.pdf
Pavese A, Artioli G, Prencipe M
Download am/vol80/AM80_457.pdf
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
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 .00115 .00115 .00115        0        0        0
Al        0      0      0 .00153 .00153 .00153 -.000006 -.000006 -.000006
Mg        0    .25   .125 .00479 .00479 .00213  .001330        0        0
O    .03304 .04942 .65354 .00215 .00267 .00164   .00037  -.00055  -.00007
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Pumpellyite-(Mn2+)
 
Artioli G, Pavese A, Bellotto M, Collins S P, Lucchetti G
Download am/vol81/AM81_603.pdf
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
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Pumpellyite-(Mn2+)
 
Artioli G, Pavese A, Bellotto M, Collins S P, Lucchetti G
Download am/vol81/AM81_603.pdf
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
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
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
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
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
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
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
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Stilbite-Ca
Download hom/stilbiteca.pdf
Cruciani G, Artioli G, Gualtieri A, Stahl K, Hanson J C
Download am/vol82/AM82_729.pdf
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
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Erionite-Ca
 
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C
Download am/vol83/AM83_590.pdf
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
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Erionite-Ca
 
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C
Download am/vol83/AM83_590.pdf
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
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Erionite-Ca
 
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C
Download am/vol83/AM83_590.pdf
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
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Erionite-Ca
 
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C
Download am/vol83/AM83_590.pdf
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
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Offretite
Download hom/offretite.pdf
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C
Download am/vol83/AM83_590.pdf
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
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Offretite
Download hom/offretite.pdf
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C
Download am/vol83/AM83_590.pdf
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
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Offretite
Download hom/offretite.pdf
Gualtieri A, Artioli G, Passaglia E, Bigi S, Viani A, Hanson J C
Download am/vol83/AM83_590.pdf
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
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Spinel
Download hom/spinel.pdf
Pavese A, Artioli G, Hull S
Download am/vol84/AM84_905.pdf
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
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Spinel
Download hom/spinel.pdf
Pavese A, Artioli G, Hull S
Download am/vol84/AM84_905.pdf
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
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Spinel
Download hom/spinel.pdf
Pavese A, Artioli G, Hull S
Download am/vol84/AM84_905.pdf
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
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Spinel
Download hom/spinel.pdf
Pavese A, Artioli G, Hull S
Download am/vol84/AM84_905.pdf
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
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Spinel
Download hom/spinel.pdf
Pavese A, Artioli G, Hull S
Download am/vol84/AM84_905.pdf
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
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Spinel
Download hom/spinel.pdf
Pavese A, Artioli G, Hull S
Download am/vol84/AM84_905.pdf
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
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Gonnardite
Download hom/gonnardite.pdf
Artioli G, Galli E
Download am/vol84/AM84_1445.pdf
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
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Mg8(Mg2Al2)Al8Si12(O,OH)56
 
Artioli G, Fumagalli P, Poli S
Download am/vol84/AM84_1906.pdf
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
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Yugawaralite
Download hom/yugawaralite.pdf
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C
Download am/vol86/AM86_185.pdf
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
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Yugawaralite
Download hom/yugawaralite.pdf
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C
Download am/vol86/AM86_185.pdf
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
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Yugawaralite
Download hom/yugawaralite.pdf
Artioli G, Stahl K, Cruciani G, Gualtieri A, Hanson J C
Download am/vol86/AM86_185.pdf
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
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Montmorillonite
Download hom/montmorillonite.pdf
Viani A, Gualtieri A, Artioli G
Download am/vol87/AM87_966.pdf
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
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Julgoldite-(Fe3+)
 
Artioli G, Geiger C A, Dapiaggi M
Download am/vol88/AM88_1084.pdf
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
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Perlialite
Download hom/perlialite.pdf
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
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Perlialite
Download hom/perlialite.pdf
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
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Laumontite
Download hom/laumontite.pdf
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
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Mordenite
Download hom/mordenite.pdf
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
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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
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Pumpellyite-(Mg)
Download hom/pumpellyitemg.pdf
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
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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
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Laumontite
Download hom/laumontite.pdf
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
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Laumontite
Download hom/laumontite.pdf
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
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Laumontite
Download hom/laumontite.pdf
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
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Laumontite
Download hom/laumontite.pdf
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
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Laumontite
Download hom/laumontite.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Spinel
Download hom/spinel.pdf
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
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Forsterite
Download hom/forsterite.pdf
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
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Forsterite
Download hom/forsterite.pdf
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
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Forsterite
Download hom/forsterite.pdf
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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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Forsterite
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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
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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
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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
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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
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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
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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
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Enstatite
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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
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Enstatite
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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 = 1200 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
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Enstatite
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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 = 1175 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
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Enstatite
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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 = 1150 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
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Enstatite
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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 = 1125 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
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Enstatite
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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 = 1100 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
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Enstatite
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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 = 1075 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
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Enstatite
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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 = 1050 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
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Enstatite
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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 = 1025 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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Enstatite
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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 = 1000 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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Enstatite
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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
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View JMOL 3-D Structure (permalink)
 
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