|
Leucite |
 |
Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B |
 |
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
|
| |
|
Leucite |
|
Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B |
|
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)
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View JMOL 3-D Structure
|
| |
|
Leucite |
|
Dove M T, Cool T, Palmer D C, Putnis A, Salje E K H, Winkler B |
|
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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View JMOL 3-D Structure
|
| |
|
Leucite |
|
Palmer D C, Dove M T, Ibberson R M, Powell B M |
|
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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View JMOL 3-D Structure
|
| |
|
Leucite |
|
Palmer D C, Dove M T, Ibberson R M, Powell B M |
|
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
|
| |
|
Leucite |
|
Palmer D C, Dove M T, Ibberson R M, Powell B M |
|
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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View JMOL 3-D Structure
|
| |
|
Leucite |
|
Palmer D C, Dove M T, Ibberson R M, Powell B M |
|
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
|
| |
|
Lawsonite |
|
Meyer H, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Meyer H W, Marion S, Sondergeld P, Carpenter M A, Knight K S, Redfern S A T, |
|
Dove M T |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spinel |
|
Meducin F, Redfern S A T, Le Godec Y, Stone H J, Tucker M G, Dove M T, Marshall W G |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gehlenite |
|
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 .0192 .0192 .0059 .0065 -.0013 -.0013 |
|
AlT1 0 0 0 .0068 .0068 .0076 0 0 0 |
|
AlT2 .1434 .3556 .9540 .265 .0050 .0050 .0020 -.0008 .0007 .0007 |
|
SiT2 .1434 .3556 .9540 .2375 .0050 .0050 .0020 -.0008 .0007 .0007 |
|
O1 .5 0 .1765 .0122 .0122 .0042 -.0032 0 0 |
|
O2 .1427 .3573 .2835 .0136 .0136 .0067 .0000 .0026 .0026 |
|
O3 .0876 .1678 .8078 .0156 .0087 .0077 -.0027 .0037 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Gehlenite |
|
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 .0193 .0193 .0071 .0094 0 0 |
|
MgT1 0 0 0 .21 .0086 .0086 .0064 0 0 0 |
|
AlT1 0 0 0 .79 .0086 .0086 .0064 0 0 0 |
|
AlT2 .1421 .3579 .9503 .375 .0037 .0037 .0033 -.0007 .0013 .0013 |
|
SiT2 .1421 .3579 .9503 .62 .0037 .0037 .0033 -.0007 .0013 .0013 |
|
O1 .5 0 .1793 .0138 .0134 .0049 -.0096 0 0 |
|
O2 .1430 .357 .2756 .0136 .0079 .0036 .0036 |
|
O3 .0861 .1717 .8030 .0170 .0086 .0094 -.0035 .0028 -.0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Akermanite |
|
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 .0274 .0274 -.0009 .0096 -.0021 -.0021 |
|
MgT1 0 0 0 .46 .0101 .0101 .0018 0 0 0 |
|
AlT1 0 0 0 .54 .0101 .0101 .0018 0 0 0 |
|
AlT2 .1419 .3581 .9427 .225 .0129 .0129 -.0040 -.0009 -.0012 -.0012 |
|
SiT2 .1419 .3581 .9427 .76 .0129 .0129 -.0040 -.0009 -.0012 -.0012 |
|
O1 .5 0 .1782 .0260 .0260 -.0026 -.0147 0 0 |
|
O2 .1423 .3577 .2676 .0290 -.0029 .0069 .0069 |
|
O3 .0850 .1778 .7980 .0370 .0227 .0016 -.0051 -.0037 -.0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Akermanite |
|
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 .0239 .0239 .0060 .0101 -.0024 -.0024 |
|
MgT1 0 0 0 .71 .0152 .0152 .0057 0 0 0 |
|
AlT1 0 0 0 .29 .0152 .0152 .0057 0 0 0 |
|
AlT2 .1407 .3593 .9370 .11 .0106 .0106 .0004 -.0017 -.0012 -.0012 |
|
SiT2 .1407 .3593 .9370 .87 .0106 .0106 .0004 -.0017 -.0012 -.0012 |
|
O1 .5 0 .1788 .0230 .0230 -.0014 -.0179 0 0 |
|
O2 .1417 .3583 .2621 .0233 .0030 .0075 .0075 |
|
O3 .0833 .1816 .7931 .0295 .0168 .0075 -.0062 .0056 -.0050 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Akermanite |
|
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 .0268 .0268 .0063 .0115 -.0056 -.0056 |
|
MgT1 0 0 0 .96 .0147 .0147 .0158 0 0 0 |
|
SiT2 .1395 .3605 .9334 .0048 .0048 -.0002 .0005 -.0015 -.0015 |
|
O1 .5 0 .1775 .0248 .0248 .0029 -.0213 0 0 |
|
O2 .1409 .3591 .2547 .0247 .0040 .0109 .0109 |
|
O3 .0816 .1870 .7879 .0399 .0109 .0126 -.0081 .0084 -.0043 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cristobalite |
|
Dove M T, Craig M S, Keen D A, Marshall W G, Redfern S A T, Trachenko K O, Tucker M G |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Cristobalite |
|
Dove M T, Craig M S, Keen D A, Marshall W G, Redfern S A T, Trachenko K O, Tucker M G |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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