American Mineralogist Crystal Structure Database

35 matching records for this search.

Leucite
Download hom/leucite.pdf
Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B
Download am/vol78/AM78_486.pdf
American Mineralogist 78 (1993) 486-492
On the role of Al-Si ordering in the cubic-tetragonal phase transition of
leucite
Sample is Disordered
_database_code_amcsd 0001556
12.988 12.988 13.800 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z occ
K    .3660 .3631 .1073
Si1  .0563 .3971 .1671 2/3
Al1  .0563 .3971 .1671 1/3
Si2  .1668 .6115 .1269 2/3
Al2  .1668 .6115 .1269 1/3
Si3  .3929 .6407 .0848 2/3
Al3  .3929 .6407 .0848 1/3
O1   .1327 .3162 .1097
O2   .0881 .5135 .1329
O3   .1459 .6819 .2257
O4   .1325 .6857 .0359
O5   .2894 .5733 .1183
O6   .4839 .6161 .1659
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Leucite
Download hom/leucite.pdf
Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B
Download am/vol78/AM78_486.pdf
American Mineralogist 78 (1993) 486-492
On the role of Al-Si ordering in the cubic-tetragonal phase transition of
leucite
Sample is Order model 1
_database_code_amcsd 0001557
12.931 12.931 13.812 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z
K    .3713 .3568 .1129
Si1  .0556 .3960 .1681
Al   .1698 .6098 .1267
Si2  .3978 .6361 .0844
O1   .1296 .3154 .1097
O2   .0867 .5076 .1328
O3   .1429 .6857 .2281
O4   .1299 .6868 .0320
O5   .2994 .5700 .1183
O6   .4899 .6167 .1636
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Leucite
Download hom/leucite.pdf
Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B
Download am/vol78/AM78_486.pdf
American Mineralogist 78 (1993) 486-492
On the role of Al-Si ordering in the cubic-tetragonal phase transition of
leucite
Sample is Order model 2
_database_code_amcsd 0001558
13.005 13.005 13.765 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z occ
K    .3618 .3619 .1197
Si1  .0564 .3982 .1672  .5
Al1  .0564 .3982 .1672  .5
Si2  .1671 .6134 .1283 .75
Al2  .1671 .6134 .1283 .25
Si3  .3926 .6413 .0861 .75
Al3  .3926 .6413 .0861 .25
O1   .1352 .3168 .1117
O2   .0902 .5159 .1330
O3   .1471 .6816 .2284
O4   .1352 .6887 .0388
O5   .2898 .5758 .1209
O6   .4838 .6175 .1663
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Leucite
Download hom/leucite.pdf
Palmer D C, Dove M T, Ibberson R M, Powell B M
Download am/vol82/AM82_16.pdf
American Mineralogist 82 (1997) 16-29
Structural behavior, crystal chemistry and phase transitions in substituted
leucites: High-resolution neutron powder diffraction studies
Sample: Natural, Expt. no. 3003, T = 298 K, KAlSi2O6
_database_code_amcsd 0001851
13.05476 13.05476 13.75182 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
K    .3659 .3637 .1169     .004371 .002963 .010549 -.000733  .000042 -.000794
Si1  .0574 .3969 .1665 2/3 .000851 .000103 .000939 -.000073  .000613 -.000125
Si2  .1675 .6116 .1287 2/3 .000352 .001232 .000106 -.000220 -.000306  .000585
Si3  .3930 .6420 .0862 2/3 .000235 .000880 .000912 -.000264 -.000195 -.001058
Al1  .0574 .3969 .1665 1/3 .000851 .000103 .000939 -.000073  .000613 -.000125
Al2  .1675 .6116 .1287 1/3 .000352 .001232 .000106 -.000220 -.000306  .000585
Al3  .3930 .6420 .0862 1/3 .000235 .000880 .000912 -.000264 -.000195 -.001058
O1   .1324 .3141 .1099     .003711 .001863 .004217  .000865  .000487 -.000822
O2   .0908 .5112 .1308     .003198 .002640 .002128 -.000733 -.000084  .000097
O3   .1461 .6808 .2278     .002714 .001878 .001229 -.000205  .000668 -.000181
O4   .1331 .6851 .0348     .002156 .003315 .001679  .000337 -.000056  .000780
O5   .2889 .5756 .1204     .000997 .001672 .003001  .000044  .000529 -.000056
O6   .4836 .6172 .1673     .001188 .001966 .001348 -.000073 -.000265  .000376
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Leucite
Download hom/leucite.pdf
Palmer D C, Dove M T, Ibberson R M, Powell B M
Download am/vol82/AM82_16.pdf
American Mineralogist 82 (1997) 16-29
Structural behavior, crystal chemistry and phase transitions in substituted
leucites: High-resolution neutron powder diffraction studies
Sample: Expt. no. 2830, T = 298 K, RbAlSi2O6
_database_code_amcsd 0001852
13.29180 13.29180 13.74118 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Rb   .3654 .3636 .1221     .004882 .003736 .006527 -.000311 -.000370 -.000424
Si1  .0643 .3926 .1656 2/3 .004429 .002986 .004859  .000665  .000739 -.000739
Si2  .1684 .6060 .1283 2/3 .004740 .002759 .004277 -.001245  .000110  .000274
Si3  .3911 .6447 .0864 2/3 .003750 .002519 .002396 -.000311  .000616  .000068
Al1  .0643 .3926 .1656 1/3 .004429 .002986 .004859  .000665  .000739 -.000739
Al2  .1684 .6060 .1283 1/3 .004740 .002759 .004277 -.001245  .000110  .000274
Al3  .3911 .6447 .0864 1/3 .003750 .002519 .002396 -.000311  .000616  .000068
O1   .1324 .3054 .1099     .003736 .003778 .002489  .000750 -.000068  .000411
O2   .1039 .5015 .1265     .002519 .002858 .004051  .000071  .000520  .000287
O3   .1398 .6729 .2260     .002307 .003495 .002807  .000028 -.000246  .000671
O4   .1317 .6761 .0338     .001656 .001316 .002608 -.000552  .000014 -.000356
O5   .2899 .5808 .1237     .000580 .000722 .001072 -.000283  .000548  .000329
O6   .4822 .6174 .1638     .000934 .001075 .000821  .000127  .000014 -.001013
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Leucite
Download hom/leucite.pdf
Palmer D C, Dove M T, Ibberson R M, Powell B M
Download am/vol82/AM82_16.pdf
American Mineralogist 82 (1997) 16-29
Structural behavior, crystal chemistry and phase transitions in substituted
leucites: High-resolution neutron powder diffraction studies
Sample: Expt. no. 2828, T = 298 K, CsAlSi2O6
_database_code_amcsd 0001853
13.6524 13.6524 13.7216 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z occ Biso
Cs   .3701 .3698 .1238     2.63
Si1  .0801 .3832 .1625 2/3  .72
Si2  .1667 .5958 .1234 2/3  .43
Si3  .3852 .6555 .0850 2/3 1.29
Al1  .0801 .3832 .1625 1/3  .72
Al2  .1667 .5958 .1234 1/3  .43
Al3  .3852 .6555 .0850 1/3 1.29
O1   .1347 .2883 .1084     2.02
O2   .1289 .4814 .1160     2.39
O3   .1183 .6502 .2204     2.24
O4   .1274 .6577 .0300     2.57
O5   .2874 .5923 .1293     2.32
O6   .4764 .6160 .1540     2.51
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Leucite
Download hom/leucite.pdf
Palmer D C, Dove M T, Ibberson R M, Powell B M
Download am/vol82/AM82_16.pdf
American Mineralogist 82 (1997) 16-29
Structural behavior, crystal chemistry and phase transitions in substituted
leucites: High-resolution neutron powder diffraction studies
Sample: Expt. no. 3757, T = 298 K, KFeSi2O6
_database_code_amcsd 0001854
13.20357 13.20357 13.95446 90 90 90 *I4_1/a
0 .25 .125
atom     x     y     z occ  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
K    .3650 .3624 .1162 .90 .012146 .002940 .013711  .000100 -.005889 -.004410
Si1  .0579 .3964 .1665 2/3 .000516 .002280 .004018  .000000 -.000597 -.001221
Si2  .1673 .6123 .1265 2/3 .001993 .003972 .000347 -.000832 -.000950  .000136
Si3  .3905 .6444 .0843 2/3 .002696 .002854 .000783 -.000789  .000190 -.000611
O1   .1310 .3155 .1087     .010124 .004718 .010797 -.001534  .001981  .000299
O2   .0862 .5128 .1329     .004560 .008891 .006869 -.000803 -.001628  .000054
O3   .1463 .6828 .2274     .005994 .004618 .005020  .001477  .002877  .000760
O4   .1282 .6843 .0364     .004173 .008661 .003184  .000746  .001411  .001167
O5   .2892 .5729 .1234     .005621 .003513 .005675 -.000832  .001058 -.002090
O6   .4813 .6183 .1684     .002567 .005005 .006162  .002251 -.000787 -.000692
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 2 K
_database_code_amcsd 0002632
5.86465 8.7652 13.1002 90 90 90 P2_1cn
atom     x      y     z occ  Uiso
Ca   -.266  .0812 .2511     .0035
Al       0  -.000 -.002 .97 .0015
Fe       0  -.000 -.002 .03 .0015
Ala   .002  -.002  .498 .97 .0015
Fea   .002  -.002  .498 .03 .0015
Si   -.248   .731  .133     .0021
Sia  -.250   .727  .366     .0021
O1   -.239 -.2016 .2485     .0030
O2    .024  .1185 .1250     .0027
O2a   .021  .1261 .3819     .0027
O2b   .474  .3674 .8870     .0027
O2c   .475  .3740 .6170     .0027
O3   -.253 -.1130 .0636     .0015
O3a  -.252 -.1155 .4339     .0015
O4   -.258  .3916 .0513     .0016
O4a  -.247  .3806 .4613     .0016
O5   -.234  .3589 .2479     .0041
Dw   -.250  .3826 .1721     .0226
Dwa   .699  .4402 .2841      .035
Dh   -.250  .2797 .0290     .0193
Dha  -.234  .3227 .4014      .028
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 50 K
_database_code_amcsd 0002633
5.8639 8.76442 13.099 90 90 90 P2_1cn
atom     x      y     z occ  Uiso
Ca   -.272  .0811 .2506     .0026
Al       0   .000 -.004 .97 .0013
Fe       0   .000 -.004 .03 .0013
Ala  -.006  -.002  .497 .97 .0013
Fea  -.006  -.002  .497 .03 .0013
Si   -.253   .730  .132     .0011
Sia  -.254   .727  .366     .0011
O1   -.247 -.2016 .2485     .0044
O2    .017  .1185 .1248     .0028
O2a   .013  .1255 .3819     .0028
O2b   .466  .3664 .8869     .0028
O2c   .478  .3741 .6170     .0028
O3   -.261 -.1132 .0635     .0014
O3a  -.257 -.1154 .4337     .0014
O4   -.264  .3912 .0512     .0022
O4a  -.255  .3806 .4609     .0022
O5   -.239  .3592 .2482     .0039
Dw   -.259  .3827 .1726     .0226
Dwa   .694  .4408 .2843      .032
Dh   -.256  .2792 .0288     .0217
Dha  -.243  .3225 .4017      .029
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 100 K
_database_code_amcsd 0002634
5.86332 8.76659 13.1021 90 90 90 P2_1cn
atom     x       y     z occ  Uiso
Ca   -.269   .0813 .2503     .0033
Al       0    .000 -.004 .97 .0017
Fe       0    .000 -.004 .03 .0017
Ala   .005   -.002  .505 .97 .0017
Fea   .005   -.002  .505 .03 .0017
Si   -.252    .730  .132     .0018
Sia  -.249    .727  .366     .0018
O1   -.244 -.20172 .2485     .0046
O2    .018   .1184 .1218     .0037
O2a   .015    .127 .3862     .0037
O2b   .467   .3675 .8824     .0037
O2c   .470    .374 .6197     .0037
O3   -.257  -.1135 .0637     .0016
O3a  -.256  -.1147 .4341     .0016
O4   -.263   .3919 .0513     .0026
O4a  -.255   .3806 .4609     .0026
O5   -.241   .3590 .2485     .0072
Dw   -.260   .3842 .1726     .0243
Dwa   .701   .4410 .2851      .036
Dh   -.254   .2797 .0295     .0216
Dha  -.240   .3218 .4024      .030
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 130 K
_database_code_amcsd 0002635
5.86243 8.76981 13.1063 90 90 90 Pmcn
atom     x      y     z occ  Uiso
Ca    -.25  .0812 .2496     .0059
Al       0      0     0 .97 .0010
Fe       0      0     0 .03 .0010
Ala      0      0    .5 .97 .0010
Fea      0      0    .5 .03 .0010
Si    -.25  .7298 .1319     .0029
Sia   -.25  .7285 .3659     .0029
O1    -.25 -.2019 .2487     .0042
O2   .0243  .1226 .1207     .0040
O2a  .0230  .1230 .3848     .0040
O3    -.25 -.1139 .0628     .0023
O3a   -.25 -.1136 .4333     .0023
O4    -.25  .3925 .0514     .0029
O4a   -.25  .3812 .4612     .0029
O5    -.25  .3575 .2482     .0121
Dw    -.25  .3841 .1723     .0280
Dwa   -.25  .4379 .2878      .059
Dd    -.25  .2797 .0313     .0213
Dda   -.25  .3189 .4042      .031
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 175 K
_database_code_amcsd 0002636
5.86092 8.77586 13.1132 90 90 90 Pmcn
atom     x      y     z occ  Uiso
Ca    -.25  .0810 .2493     .0065
Al       0      0     0 .97 .0016
Fe       0      0     0 .03 .0016
Ala      0      0    .5 .97 .0016
Fea      0      0    .5 .03 .0016
Si    -.25  .7291 .1324     .0038
Sia   -.25  .7292 .3664     .0038
O1    -.25 -.2020 .2488     .0057
O2   .0235  .1231 .1202     .0045
O2a  .0230  .1305 .3847     .0045
O3    -.25 -.1137 .0636     .0027
O3a   -.25 -.1137 .4332     .0027
O4    -.25  .3934 .0512     .0044
O4a   -.25  .3822 .4601     .0044
O5    -.25  .3580 .2484     .0142
Dw    -.25  .3875 .1734      .032
Dwa   -.25  .4371 .2902      .058
Dd    -.25  .2796 .0329     .0238
Dda   -.25  .3158 .4063      .038
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 225 K
_database_code_amcsd 0002637
5.85942 8.78269 13.1209 90 90 90 Pmcn
atom     x      y     z occ  Uiso
Ca    -.25  .0812 .2492     .0083
Al       0      0     0 .97 .0026
Fe       0      0     0 .03 .0026
Ala      0      0    .5 .97 .0026
Fea      0      0    .5 .03 .0026
Si    -.25  .7298 .1323     .0039
Sia   -.25  .7291 .3660     .0039
O1    -.25 -.2022 .2492     .0061
O2   .0224  .1242 .1195     .0049
O2a  .0234  .1304 .3845     .0049
O3    -.25 -.1138 .0638     .0039
O3a   -.25 -.1129 .4330     .0039
O4    -.25  .3943 .0515     .0049
O4a   -.25  .3835 .4594     .0049
O5    -.25  .3586 .2488     .0183
Dw    -.25  .3912 .1746      .038
Dwa   -.25  .4337 .2925      .060
Dd    -.25  .2794 .0350      .026
Dda   -.25  .3132 .4092      .043
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 268 K
_database_code_amcsd 0002638
5.85539 8.79152 13.1326 90 90 90 Pmcn
atom    x      y     z occ  Uiso
Ca   -.25  .0803 .2471     .0092
Al      0      0     0 .97 .0040
Fe      0      0     0 .03 .0040
Ala     0      0    .5 .97 .0040
Fea     0      0    .5 .03 .0040
Si   -.25   .731 .1312     .0037
Sia  -.25   .729 .3664     .0037
O1   -.25 -.2034 .2510     .0068
O2   .021  .1270 .1179     .0050
O2a  .024  .1289 .3842     .0050
O3   -.25 -.1135 .0661     .0034
O3a  -.25 -.1116 .4333     .0034
O4   -.25  .3936 .0516     .0076
O4a  -.25  .3868 .4577     .0076
O5   -.25  .3599  .249      .022
Dw   -.25   .407 .1805      .057
Dwa  -.25   .420 .3015      .064
Dd   -.25  .2781 .0383      .036
Dda  -.25   .307 .4178      .052
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 285 K
_database_code_amcsd 0002639
5.85424 8.79471 13.1365 90 90 90 *Cmcm
.25 .25 0
atom     x      y     z occ  Uiso
Ca    -.25  .0804   .25      .011
Al       0    .25     0 .97  .005
Fe       0    .25     0 .03  .005
Si    -.25  .7311 .1330     .0042
O1    -.25 -.2028   .25     .0064
O2   .0225  .1283 .1166     .0061
O3    -.25 -.1122 .0675     .0009
O4    -.25  .3910 .0480     .0128
O5    -.25  .3606   .25      .017
Dw    -.25  .4153 .1886      .059
Dd    -.25  .2890 .0551      .073
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 300 K
_database_code_amcsd 0002640
5.8543 8.79679 13.1387 90 90 90 *Cmcm
.25 .25 0
atom     x      y     z occ  Uiso
Ca    -.25  .0807   .25      .012
Al       0    .25     0 .97  .006
Fe       0    .25     0 .03  .006
Si    -.25  .7311 .1331     .0045
O1    -.25 -.2030   .25     .0066
O2   .0226  .1281 .1167     .0063
O3    -.25 -.1123 .0675     .0013
O4    -.25  .3913 .0482     .0128
O5    -.25  .3602   .25      .017
Dw    -.25  .4160 .1886      .060
Dd    -.25  .2889 .0554      .072
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 350 K
_database_code_amcsd 0002641
5.85603 8.80228 13.1442 90 90 90 *Cmcm
.25 .25 0
atom     x      y     z occ  Uiso
Ca    -.25  .0805   .25      .014
Al       0    .25     0 .97  .007
Fe       0    .25     0 .03  .007
Si    -.25  .7311 .1331     .0049
O1    -.25 -.2033   .25     .0071
O2   .0223  .1290 .1164     .0074
O3    -.25 -.1125 .0677     .0020
O4    -.25  .3915 .0482     .0142
O5    -.25  .3615   .25      .021
Dw    -.25  .4160 .1886      .062
Dd    -.25  .2896 .0556      .076
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Lawsonite
Download hom/lawsonite.pdf
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T,
Dove M T
Download am/vol86/AM86_566.pdf
American Mineralogist 86 (2001) 566-577
Displacive components of the low-temperature phase transitions in lawsonite
T = 400 K
_database_code_amcsd 0002642
5.85851 8.80727 13.149 90 90 90 *Cmcm
.25 .25 0
atom     x      y     z occ  Uiso
Ca    -.25  .0803   .25      .014
Al       0    .25     0 .97  .007
Fe       0    .25     0 .03  .007
Si    -.25  .7309 .1330     .0052
O1    -.25 -.2036   .25     .0089
O2   .0225  .1288 .1165     .0075
O3    -.25 -.1123 .0678     .0027
O4    -.25  .3916 .0481     .0137
O5    -.25  .3607   .25      .022
Dw    -.25  .4161 .1889      .065
Dd    -.25  .2893 .0557      .075
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Spinel
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Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 273 K and P = 0 GPa, inversion parameter x = .320
_database_code_amcsd 0003569
8.0834 8.0834 8.0834 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
MgT     .125   .125   .125 .680 .0050
AlT     .125   .125   .125 .320 .0050
AlOct     .5     .5     .5 .840 .0092
MgOct     .5     .5     .5 .160 .0092
O     .26211 .26211 .26211      .0045
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Spinel
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Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 549 K and P = 0.4 GPa, inversion parameter x = .262
_database_code_amcsd 0003570
8.0727 8.0727 8.0727 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
MgT     .125   .125   .125 .738 .0109
AlT     .125   .125   .125 .262 .0109
AlOct     .5     .5     .5 .869 .0183
MgOct     .5     .5     .5 .131 .0183
O     .26206 .26206 .26206      .0046
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Spinel
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Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 757 K and P = 0.4 GPa, inversion parameter x = .292
_database_code_amcsd 0003571
8.0874 8.0874 8.0874 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
MgT     .125   .125   .125 .708 .0154
AlT     .125   .125   .125 .292 .0154
AlOct     .5     .5     .5 .854 .0261
MgOct     .5     .5     .5 .146 .0261
O     .26175 .26175 .26175      .0038
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Spinel
Download hom/spinel.pdf
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 1015 K and P = 1.5 GPa, inversion parameter x = .386
_database_code_amcsd 0003572
8.1104 8.1104 8.1104 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
MgT     .125   .125   .125 .614 .0185
AlT     .125   .125   .125 .386 .0185
AlOct     .5     .5     .5 .807 .0330
MgOct     .5     .5     .5 .193 .0330
O     .26204 .26204 .26204      .0070
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Spinel
Download hom/spinel.pdf
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 1202 K and P = 2.0 GPa, inversion parameter x = .453
_database_code_amcsd 0003573
8.1274 8.1274 8.1274 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ  Uiso
MgT     .125   .125   .125  .547 .0148
AlT     .125   .125   .125  .453 .0148
AlOct     .5     .5     .5 .7735 .0399
MgOct     .5     .5     .5 .2265 .0399
O     .26179 .26179 .26179       .0111
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Spinel
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Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 1363 K and P = 2.8 GPa, inversion parameter x = .571
_database_code_amcsd 0003574
8.1350 8.1350 8.1350 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ  Uiso
MgT     .125   .125   .125  .429 .0244
AlT     .125   .125   .125  .571 .0244
AlOct     .5     .5     .5 .7145 .0316
MgOct     .5     .5     .5 .2855 .0316
O     .26211 .26211 .26211       .0124
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Spinel
Download hom/spinel.pdf
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 1507 K and P = 3.2 GPa, inversion parameter x = .633
_database_code_amcsd 0003575
8.1452 8.1452 8.1452 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ  Uiso
MgT     .125   .125   .125  .367 .0231
AlT     .125   .125   .125  .633 .0231
AlOct     .5     .5     .5 .6835 .0440
MgOct     .5     .5     .5 .3165 .0440
O     .26199 .26199 .26199       .0156
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Spinel
Download hom/spinel.pdf
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 1058 K and P = 1.9 GPa, inversion parameter x = .524
_database_code_amcsd 0003576
8.1171 8.1171 8.1171 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ  Uiso
MgT     .125   .125   .125 .476 .0103
AlT     .125   .125   .125 .524 .0103
AlOct     .5     .5     .5 .738 .0311
MgOct     .5     .5     .5 .262 .0311
O     .26159 .26159 .26159      .0101
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Spinel
Download hom/spinel.pdf
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 887 K and P = 1.7 GPa, inversion parameter x = .509
_database_code_amcsd 0003577
8.1050 8.1050 8.1050 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ  Uiso
MgT     .125   .125   .125  .491 .0128
AlT     .125   .125   .125  .509 .0128
AlOct     .5     .5     .5 .7455 .0213
MgOct     .5     .5     .5 .2545 .0213
O     .26181 .26181 .26181       .0086
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Spinel
Download hom/spinel.pdf
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G
Download am/vol89/AM89_981.pdf
American Mineralogist 89 (2004) 981-986
Study of cation order-disorder in MgAl2O4 spinel by in situ neutron
diffraction up to 1600 K and 3.2 GPa
Sample at T = 381 K and P = 0.5 GPa, inversion parameter x = .365
_database_code_amcsd 0003578
8.0800 8.0800 8.0800 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ  Uiso
MgT     .125   .125   .125  .635 .0043
AlT     .125   .125   .125  .365 .0043
AlOct     .5     .5     .5 .8175 .0116
MgOct     .5     .5     .5 .1825 .0116
O     .26136 .26136 .26136       .0059
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Gehlenite
Download hom/gehlenite.pdf
Swainson I P, Dove M T, Schmahl W W, Putnis A
 
Physics and Chemistry of Minerals 19 (1992) 185-195
Neutron powder diffraction study of the akermanite-gehlenite
solid solution series
Sample: O% Ak
_database_code_amcsd 0007694
7.6850 7.6850 5.0636 90 90 90 P-42_1m
atom     x     y     z   occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .3389 .1611 .5104       .00812 .00812 .00575  .00275 -.00083 -.00083
AlT1     0     0     0       .00287 .00287 .00741       0       0       0
AlT2 .1434 .3556 .9540  .265 .00211 .00211 .00195 -.00033  .00045  .00045
SiT2 .1434 .3556 .9540 .2375 .00211 .00211 .00195 -.00033  .00045  .00045
O1      .5     0 .1765       .00516 .00516 .00409 -.00135       0       0
O2   .1427 .3573 .2835       .00575 .00575 .00653       0  .00167  .00167
O3   .0876 .1678 .8078       .00660 .00368 .00750 -.00114  .00237 -.00012
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Gehlenite
Download hom/gehlenite.pdf
Swainson I P, Dove M T, Schmahl W W, Putnis A
 
Physics and Chemistry of Minerals 19 (1992) 185-195
Neutron powder diffraction study of the akermanite-gehlenite
solid solution series
Sample: 25% Ak
_database_code_amcsd 0007695
7.7115 7.7115 5.0498 90 90 90 P-42_1m
atom     x     y     z   occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca   .3377 .1623 .5100       .00811 .00081 .00696  .00395 .00000  .00000
MgT1     0     0     0   .21 .00361 .00036 .00627       0      0       0
AlT1     0     0     0   .79 .00361 .00036 .00627       0      0       0
AlT2 .1421 .3579 .9503  .375 .00155 .00015 .00323 -.00029 .00083  .00083
SiT2 .1421 .3579 .9503   .62 .00155 .00015 .00323 -.00029 .00083  .00083
O1      .5     0 .1793       .00580 .00056 .00480 -.00403      0       0
O2   .1430  .357 .2756       .00571 .00057 .00774       0 .00231  .00231
O3   .0861 .1717 .8030       .00714 .00036 .00921 -.00147 .00179 -.00154
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Akermanite
Download hom/akermanite.pdf
Swainson I P, Dove M T, Schmahl W W, Putnis A
 
Physics and Chemistry of Minerals 19 (1992) 185-195
Neutron powder diffraction study of the akermanite-gehlenite
solid solution series
Sample: 50% Ak
_database_code_amcsd 0007696
7.7475 7.7475 5.0359 90 90 90 P-42_1m
atom     x     y     z  occ B(1,1) B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .3369 .1631 .5093      .01141 .01141 -.00088  .00399 -.00134 -.00134
MgT1     0     0     0  .46 .00420 .00420  .00177       0       0       0
AlT1     0     0     0  .54 .00420 .00420  .00177       0       0       0
AlT2 .1419 .3581 .9427 .225 .00537 .00537 -.00394 -.00037 -.00076 -.00076
SiT2 .1419 .3581 .9427  .76 .00537 .00537 -.00394 -.00037 -.00076 -.00076
O1      .5     0 .1782      .01082 .01082 -.00256 -.00612       0       0
O2   .1423 .3577 .2676      .01207 .01207 -.00285       0  .00442  .00442
O3   .0850 .1778 .7980      .01541 .00945  .00157 -.00212 -.00237 -.00153
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Akermanite
Download hom/akermanite.pdf
Swainson I P, Dove M T, Schmahl W W, Putnis A
 
Physics and Chemistry of Minerals 19 (1992) 185-195
Neutron powder diffraction study of the akermanite-gehlenite
solid solution series
Sample: 75% Ak
_database_code_amcsd 0007697
7.7853 7.7853 5.0211 90 90 90 P-42_1m
atom     x     y     z occ B(1,1) B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .3345 .1655 .5083     .00985 .00985  .00595  .00416 -.00153 -.00153
MgT1     0     0     0 .71 .00627 .00627  .00565       0       0       0
AlT1     0     0     0 .29 .00627 .00627  .00565       0       0       0
AlT2 .1407 .3593 .9370 .11 .00437 .00437  .00039 -.00070 -.00076 -.00076
SiT2 .1407 .3593 .9370 .87 .00437 .00437  .00039 -.00070 -.00076 -.00076
O1      .5     0 .1788     .00948 .00948 -.00138 -.00738       0       0
O2   .1417 .3583 .2621     .00961 .00961  .00297       0  .00479  .00479
O3   .0833 .1816 .7931     .01216 .00692  .00743 -.00255  .00358 -.00319
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Akermanite
Download hom/akermanite.pdf
Swainson I P, Dove M T, Schmahl W W, Putnis A
 
Physics and Chemistry of Minerals 19 (1992) 185-195
Neutron powder diffraction study of the akermanite-gehlenite
solid solution series
Sample: 100% Ak
_database_code_amcsd 0007698
7.8288 7.8288 5.0052 90 90 90 P-42_1m
atom     x     y     z occ B(1,1) B(2,2)  B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .3320  .168 .5050     .01093 .01093  .00628  .00469 -.00357 -.00357
MgT1     0     0     0 .96 .00599 .00599  .01576       0       0       0
SiT2 .1395 .3605 .9334     .00195 .00195 -.00020  .00020 -.00095 -.00095
O1      .5     0 .1775     .01011 .01011  .00289 -.00868       0       0
O2   .1409 .3591 .2547     .01007 .01007  .00399       0  .00695  .00695
O3   .0816 .1870 .7879     .01627 .00444  .01257 -.00330  .00535 -.00274
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Cristobalite
Download hom/cristobalite.pdf
Dove M T, Craig M S, Keen D A, Marshall W G, Redfern S A T, Trachenko K O, Tucker M G
Download mm/vol64/MM64_569.pdf
Mineralogical Magazine 64 (2000) 569-576
Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2
Locality: synthetic
Note: P = 3.5 GPa, refinement by unconstrained Rietveld analysis
_database_code_amcsd 0014541
8.3780 4.6018 9.0568 90 124.949 90 P2_1/c
atom     x     y     z   Uiso
Si1  .3726 .7339 .2187 -.0018
Si2  .1340 .9779 .8529 -.0018
O1   .1848 .8745 .0365  .0028
O2   .3056 .5954 .3331  .0028
O3   .5363 .9738 .3315  .0028
O4   .9304 .8052 .6908  .0028
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Cristobalite
Download hom/cristobalite.pdf
Dove M T, Craig M S, Keen D A, Marshall W G, Redfern S A T, Trachenko K O, Tucker M G
Download mm/vol64/MM64_569.pdf
Mineralogical Magazine 64 (2000) 569-576
Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2
Locality: synthetic
Note: P = 3.5 GPa, refinement by constrained Rietveld analysis
_database_code_amcsd 0014542
8.3769 4.6020 9.0583 90 124.939 90 P2_1/c
atom     x     y     z   Uiso
Si1  .3725 .7310 .2145 -.0003
Si2  .1207 .9699 .8403 -.0003
O1   .1859 .8645 .0351  .0044
O2   .2997 .5912 .3276  .0044
O3   .5296 .9791 .3297  .0044
O4    .927 .8089 .6839  .0044
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Total number of retrieved datasets: 35
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