|
Pyrope |
 |
Novak G A, Meyer H O A |
 |
American Mineralogist 55 (1970) 2124-2127 |
|
Refinement of the crystal structure of a chrome pyrope garnet: An inclusion in |
|
natural diamond |
|
_database_code_amcsd 0000218 |
|
11.526 11.526 11.526 90 90 90 Ia-3d |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mgx 0 .25 .125 .875 .00095 .00134 .00134 0 0 .00033 |
|
Fex 0 .25 .125 .089 .00095 .00134 .00134 0 0 .00033 |
|
Cax 0 .25 .125 .030 .00095 .00134 .00134 0 0 .00033 |
|
Mnx 0 .25 .125 .005 .00095 .00134 .00134 0 0 .00033 |
|
Aly 0 0 0 .670 .00058 .00058 .00058 -.00003 -.00003 -.00003 |
|
Cry 0 0 0 .286 .00058 .00058 .00058 -.00003 -.00003 -.00003 |
|
Fey 0 0 0 .044 .00058 .00058 .00058 -.00003 -.00003 -.00003 |
|
Si 0 .25 .375 .996 .00068 .00068 .00055 0 0 0 |
|
Al 0 .25 .375 .004 .00068 .00068 .00055 0 0 0 |
|
O1 .03346 .0507 .65366 .00130 .00142 .00115 0.00006 -.00019 .00002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Malayaite |
|
Groat L A, Kek S, Bismayer U, Schmidt C, Krane H G, Meyer H, Nistor L, |
|
Van Tendeloo G |
|
American Mineralogist 81 (1996) 595-602 |
|
A synchrotron radiation, HRTEM, X-ray powder diffraction, and Raman |
|
spectroscopic study of malayaite, CaSnSiO5 |
|
_database_code_amcsd 0001792 |
|
7.1535 8.8933 6.6674 90 113.342 90 A2/a |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si .75 .68196 .5 .00409 .00420 .00476 0 .00151 0 |
|
Sn .5 .5 0 .00362 .00417 .00494 -.00018 .00143 .00004 |
|
Ca .25000 .66262 .5 .03240 .00486 .00753 0 -.00129 0 |
|
O1 .75 .58681 0 .00540 .00570 .01340 0 .00470 0 |
|
O2 .91140 .56776 .67552 .00956 .00797 .00561 .00298 .00154 .00154 |
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O3 .37224 .71195 .89032 .00910 .00600 .00758 .00252 .00414 .00072 |
|
|
| Download AMC data (View Text File)
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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 |
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Ca -.266 .0812 .2511 .0035 |
|
Al 0 -.000 -.002 .97 .0015 |
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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)
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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 = 50 K |
|
_database_code_amcsd 0002633 |
|
5.8639 8.76442 13.099 90 90 90 P2_1cn |
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atom x y z occ Uiso |
|
Ca -.272 .0811 .2506 .0026 |
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Al 0 .000 -.004 .97 .0013 |
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Fe 0 .000 -.004 .03 .0013 |
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Ala -.006 -.002 .497 .97 .0013 |
|
Fea -.006 -.002 .497 .03 .0013 |
|
Si -.253 .730 .132 .0011 |
|
Sia -.254 .727 .366 .0011 |
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O1 -.247 -.2016 .2485 .0044 |
|
O2 .017 .1185 .1248 .0028 |
|
O2a .013 .1255 .3819 .0028 |
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O2b .466 .3664 .8869 .0028 |
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O2c .478 .3741 .6170 .0028 |
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O3 -.261 -.1132 .0635 .0014 |
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O3a -.257 -.1154 .4337 .0014 |
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O4 -.264 .3912 .0512 .0022 |
|
O4a -.255 .3806 .4609 .0022 |
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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 |
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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 |
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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)
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 = 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)
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 = 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)
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 = 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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
|
Sample: T = 300 K |
|
_database_code_amcsd 0008233 |
|
7.156 8.875 6.660 90 113.38 90 A2/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 1/4 .66268 1/2 .0184 .03403 .00510 .00686 0 -.00125 0 |
|
Sn 1/2 1/2 0 .0042 .00365 .00495 .00348 .00000 .00126 .00000 |
|
Si 3/4 .6819 1/2 .0050 .00534 .00498 .00394 0 .00156 0 |
|
O1 3/4 .5869 0 .0078 .00424 .00614 .01369 0 .00539 0 |
|
O2 .9132 .5678 .6751 .0078 .00825 .00862 .00500 .00237 .00148 .00147 |
|
O3 .3718 .71225 .8810 .0068 .00855 .00650 .00740 .00260 .00454 .00063 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
|
Sample: T = 450 K |
|
_database_code_amcsd 0008234 |
|
7.160 8.897 6.672 90 113.34 90 A2/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 1/4 .66280 1/2 .0255 .04588 .00760 .01068 0 -.00181 0 |
|
Sn 1/2 1/2 0 .0062 .00532 .00726 .00596 -.00028 .00202 .00005 |
|
Si 3/4 .6816 1/2 .0070 .00674 .00801 .00585 0 .00194 0 |
|
O1 3/4 .5866 0 .0113 .00684 .00910 .02010 0 .00749 0 |
|
O2 .9127 .56823 .6754 .0118 .01394 .01193 .00786 .00376 .00263 .00227 |
|
O3 .3719 .71209 .8903 .0104 .01325 .00906 .01043 .00342 .00636 .00118 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
|
Sample: T = 550 K |
|
Note: U33 for O1 has been altered by personal communication with authors, Dec 2003 |
|
_database_code_amcsd 0008235 |
|
7.166 8.903 6.678 90 113.39 90 A2/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 1/4 .66304 1/2 .0303 .05306 .00964 .01404 0 -.00152 0 |
|
Sn 1/2 1/2 0 .0081 .00679 .00896 .00781 -.00039 .00271 .00000 |
|
Si 3/4 .68153 1/2 .0085 .00834 .00920 .00731 0 .00268 0 |
|
O1 3/4 .5861 0 .0143 .00912 .01030 .02477 0 .00877 0 |
|
O2 .9122 .5682 .6752 .0150 .01686 .01533 .00975 .00502 .00278 .00244 |
|
O3 .3716 .71211 .8906 .0134 .01688 .01137 .01309 .00457 .00771 .00123 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
|
Sample: T = 670 K |
|
_database_code_amcsd 0008236 |
|
7.173 8.901 6.683 90 113.36 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66316 1/2 .0327 .05703 .01036 .01530 0 -.00186 0 |
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Sn 1/2 1/2 0 .0087 .00745 .00925 .00906 -.00040 .00304 .00067 |
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Si 3/4 .68171 1/2 .0091 .00942 .00904 .00812 0 .00281 0 |
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O1 3/4 .5861 0 .0157 .00978 .01170 .02760 0 .00951 0 |
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O2 .9124 .5682 .6752 .0157 .01776 .01571 .01132 .00528 .00324 .00209 |
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O3 .3712 .71202 .8913 .0146 .01922 .01193 .01466 .00522 .00888 .00155 |
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Malayaite |
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Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
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Physics and Chemistry of Minerals 26 (1999) 546-553 |
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An infrared spectroscopic and single-crystal X-ray study |
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of malayaite, CaSnSiO5 |
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Sample: T = 730 K |
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Note: x-coordinate of O1 altered from the value reported |
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_database_code_amcsd 0008237 |
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7.167 8.912 6.688 90 113.36 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .6631 1/2 .0347 .06006 .01158 .01647 0 -.00181 0 |
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Sn 1/2 1/2 0 .0095 .00833 .01017 .00995 -.00048 .00355 .00011 |
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Si 3/4 .6816 1/2 .0099 .01066 .00986 .00875 0 .00331 0 |
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O1 3/4 .5864 0 .0169 .01140 .01267 .02968 0 .01129 0 |
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O2 .9121 .5683 .6752 .0177 .02003 .01796 .01284 .00596 .00422 .00254 |
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O3 .3722 .7122 .8915 .0158 .01954 .01373 .01686 .00544 .01018 .00187 |
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| Download AMC data (View Text File)
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B2 Ca9 Cl8 |
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Reckeweg O, DiSalvo F, Meyer H |
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Zeitschrift fur Anorganische und Allgemeine Chemie 625 (1999) 1408-1410 |
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An expected calcium carbido borate chloride:Ca9 Cl8 (B C2)2 |
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_cod_database_code 1005053 |
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_database_code_amcsd 0015818 |
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11.6291 13.4159 12.0862 90 90 90 Cmcm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .17972 .15165 .44819 .0118 .0098 .0141 -.0014 .0006 -.0027 |
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Ca2 0 .12027 .75 .0089 .0079 .0429 0 0 0 |
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Ca3 0 .34242 .59027 .0108 .0119 .0191 0 0 .0002 |
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Ca4 .18485 .38088 .25 .0111 .0126 .0346 .0034 0 0 |
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Cl1 0 0 .5 .0120 .0157 .0236 0 0 .0059 |
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Cl2 .16034 .03767 .25 .0168 .0097 .0127 -.0028 0 0 |
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Cl3 .65981 0 .5 .0127 .0213 .0377 0 0 .0157 |
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Cl4 0 .27586 .37800 .0189 .0236 .0216 0 0 .0028 |
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Cl5 0 .4877 .75 .0158 .0116 .0235 0 0 0 |
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C1 .1696 .2328 .6313 .008 .008 .013 -.001 .001 .002 |
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B1 .3328 .2499 .25 .006 .008 .016 .005 0 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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