|
Pyrope |
 |
Pavese A, Artioli G, Prencipe M |
 |
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
|
T = 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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Pavese A, Artioli G, Prencipe M |
|
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
|
T = 300 K |
|
_database_code_amcsd 0001741 |
|
11.4544 11.4544 11.4544 90 90 90 Ia-3d |
|
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrope |
|
Pavese A, Artioli G, Prencipe M |
|
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
|
T = 773 K |
|
_database_code_amcsd 0001742 |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Pavese A, Artioli G, Prencipe M |
|
American Mineralogist 80 (1995) 457-464 |
|
X-ray single-crystal diffraction study of pyrope in the temperature range |
|
30-973 K |
|
T = 973 K |
|
_database_code_amcsd 0001743 |
|
11.5348 11.5348 11.5348 90 90 90 Ia-3d |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Pavese A, Prencipe M, Tribaudino M |
|
The Canadian Mineralogist 36 (1998) 1029-1037 |
|
X-ray and neutron single-crystal study of P4/n vesuvianite |
|
Sample: neutron |
|
_database_code_amcsd 0005551 |
|
15.532 15.532 11.821 90 90 90 *P4/n |
|
-.25 .25 0 |
|
atom x y z occ Uiso |
|
Si1a .25 .75 0 .0066 |
|
Si1b .75 .25 .5 .0087 |
|
Si2a .6801 .4604 .1295 .0055 |
|
Si2b .4590 .6803 .3710 .0039 |
|
Si3a .3492 .4164 .1358 .0076 |
|
Si3b .4163 .3495 .3639 .0081 |
|
Ca1 .75 .25 .2520 .012 |
|
Ca2a .5434 .3106 .1205 .0057 |
|
Ca2b .3108 .5437 .3807 .0086 |
|
Ca3a .6018 .6816 .1129 .019 |
|
Ca3b .6819 .6013 .3872 .0178 |
|
Ca4a .25 .25 .3523 .72 .0170 |
|
Ca4b .25 .25 .15040 .28 .0170 |
|
AlM1a .5 .5 0 .0127 |
|
AlM1b .5 .5 .5 .0127 |
|
AlM2a .3888 .6210 .1258 .75 .0068 |
|
MgM2a .3888 .6210 .1258 .23 .0068 |
|
FeM2a .3888 .6210 .1258 .02 .0068 |
|
AlM2b .6208 .3872 .3743 .73 .0068 |
|
MgM2b .6208 .3872 .3743 .25 .0068 |
|
FeM2b .6208 .3872 .3743 .02 .0068 |
|
FeM3a .25 .25 .0329 .70 .0159 |
|
FeM3b .25 .25 .4691 .30 .0159 |
|
H10a .75 .75 .2133 .21 |
|
H10b .75 .75 .4448 .21 |
|
H10c .75 .75 .2841 .21 |
|
H11a .4961 .5603 .2179 .26 |
|
H11b .5606 .4972 .2825 .26 |
|
O1a .2791 .6727 .0845 .0083 |
|
O1b .6728 .2800 .4146 .0049 |
|
O2a .6594 .3824 .2215 .0067 |
|
O2b .3828 .6604 .2776 .0088 |
|
O3a .4517 .7221 .0763 .0076 |
|
O3b .7225 .4523 .4243 .0064 |
|
O4a .6065 .4382 .0311 .0075 |
|
O4b .4374 .6066 .4710 .0061 |
|
O5a .3294 .5143 .1785 .0095 |
|
O5b .5146 .3297 .3222 .0079 |
|
O6a .2712 .3796 .0597 .0124 |
|
O6b .3802 .2714 .4405 .0108 |
|
O7a .6726 .5555 .1780 .0075 |
|
O7b .5550 .6734 .3202 .0097 |
|
O8a .4386 .4092 .0657 .0065 |
|
O8b .4092 .4394 .4328 .0079 |
|
O9 .3550 .3553 .2485 .0069 |
|
Oh10a .75 .75 .1330 .011 |
|
Oh10b .75 .75 .3645 .011 |
|
Oh11a .4961 .5603 .1375 .0077 |
|
Oh11b .5606 .4972 .3628 .0091 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Pavese A, Prencipe M, Tribaudino M |
|
The Canadian Mineralogist 36 (1998) 1029-1037 |
|
X-ray and neutron single-crystal study of P4/n vesuvianite |
|
Sample: X-ray |
|
_database_code_amcsd 0005552 |
|
15.532 15.532 11.821 90 90 90 *P4/n |
|
-.25 .25 0 |
|
atom x y z occ Uiso |
|
Si1a .25 .75 0 .0056 |
|
Si1b .75 .25 .5 .0042 |
|
Si2a .6814 .4602 .1303 .0058 |
|
Si2b .4584 .6796 .3728 .0047 |
|
Si3a .3488 .4129 .1342 .0065 |
|
Si3b .4196 .3496 .3633 .0056 |
|
Ca1 .75 .25 .2498 .0077 |
|
Ca2a .5453 .3117 .1195 .0069 |
|
Ca2b .3100 .5429 .3789 .0075 |
|
Ca3a .5992 .6784 .1212 .0111 |
|
Ca3b .6853 .6041 .3959 .0127 |
|
Ca4a .25 .25 .3504 .85 .0080 |
|
Ca4b .25 .25 .153 .15 .0080 |
|
AlM1a .5 .5 0 .0056 |
|
AlM1b .5 .5 .5 .0056 |
|
AlM2a .3865 .6199 .1258 .75 .0029 |
|
MgM2a .3865 .6199 .1258 .23 .0029 |
|
FeM2a .3865 .6199 .1258 .02 .0029 |
|
AlM2b .6228 .3893 .3730 .73 .0029 |
|
MgM2b .6228 .3893 .3730 .25 .0029 |
|
FeM2b .6228 .3893 .3730 .02 .0029 |
|
FeM3a .25 .25 .0315 .85 .0117 |
|
FeM3b .25 .25 .463 .15 .0117 |
|
O1a .2785 .6725 .0856 .008 |
|
O1b .6733 .2814 .4152 .006 |
|
O2a .6619 .3840 .2231 .0053 |
|
O2b .3819 .6576 .2822 .009 |
|
O3a .4523 .7222 .0759 .008 |
|
O3b .7224 .4514 .4251 .007 |
|
O4a .6063 .4391 .0332 .008 |
|
O4b .4374 .6054 .4724 .0074 |
|
O5a .3273 .5105 .1775 .0089 |
|
O5b .5179 .3315 .3196 .0075 |
|
O6a .2719 .3753 .0573 .010 |
|
O6b .3847 .2715 .4379 .011 |
|
O7a .6755 .5562 .1825 .010 |
|
O7b .5560 .6702 .3261 .0073 |
|
O8a .4398 .4079 .0650 .008 |
|
O8b .4092 .4391 .4314 .009 |
|
O9 .3582 .3515 .2494 .0075 |
|
OH10a .75 .75 .1275 .008 |
|
OH10b .75 .75 .3569 .012 |
|
OH11a .4953 .5600 .1367 .0085 |
|
OH11b .5629 .4962 .3649 .0094 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Darapiozite |
|
Ferraris G, Prencipe M, Puatov L A, Sokolova E V |
|
The Canadian Mineralogist 37 (1999) 769-774 |
|
The crystal structure of darapiosite and a comparison |
|
with Li- and Zn-bearing minerals of the milarite group |
|
_database_code_amcsd 0005605 |
|
10.262 10.262 14.307 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
MnA 1/3 2/3 .25 .73 .0117 |
|
ZrA 1/3 2/3 .25 .14 .0117 |
|
YA 1/3 2/3 .25 .11 .0117 |
|
MgA 1/3 2/3 .25 .02 .0117 |
|
NaB 1/3 2/3 0 .61 .069 |
|
KB 1/3 2/3 0 .18 .069 |
|
KC 0 0 .25 .0236 |
|
SiT1 .1090 .34665 .11042 .0122 |
|
LiT2 0 .5 .25 .51 .0122 |
|
ZnT2 0 .5 .25 .38 .0122 |
|
FeT2 0 .5 .25 .11 .0122 |
|
O1 .1250 .3857 0 .0283 |
|
O2 .2142 .2743 .1355 .0222 |
|
O3 .1530 .4946 .1687 .0176 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Diopside |
|
Prencipe M, Tribaudino M, Pavese A, Hoser A, Reehuis M |
|
The Canadian Mineralogist 38 (2000) 183-189 |
|
A single-crystal neutron-diffraction investigation of diopside at 10 K |
|
_database_code_amcsd 0005645 |
|
9.735 8.898 5.242 90 105.72 90 C2/c |
|
atom x y z Biso |
|
Ca2 0 .3020 .25 .26 |
|
Mg1 0 .9085 .25 .11 |
|
Si .2865 .0936 .2293 .08 |
|
O1 .1155 .0880 .1425 .13 |
|
O2 .3612 .2504 .3193 .18 |
|
O3 .3510 .0180 .9946 .18 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spodumene |
|
Tribaudino M, Nestola F, Prencipe M, Rundlof H |
|
The Canadian Mineralogist 41 (2003) 521-527 |
|
A single-crystal neutron-diffraction investigation of spodumene at 54 K |
|
Sample: T = 54 K, neutron radiation |
|
_database_code_amcsd 0005836 |
|
9.504 8.371 5.204 90 110.33 90 C2/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li 0 .2735 .25 .0107 .012 .010 .010 0 .005 0 |
|
Al 0 .9070 .25 .0031 .0021 .0040 .0031 0 .0009 0 |
|
Si .2939 .0937 .2573 .0027 .0004 .0042 .0037 .0001 .0011 -.0001 |
|
O1 .1097 .08265 .1413 .0036 .0009 .0058 .0043 .0003 .0012 .0003 |
|
O2 .36461 .2674 .3001 .0043 .0024 .0054 .0059 -.0006 .0023 -.0001 |
|
O3 .35656 -.0146 .0609 .0044 .0017 .0073 .0042 .0001 .0012 -.0015 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Spodumene |
|
Tribaudino M, Nestola F, Prencipe M, Rundlof H |
|
The Canadian Mineralogist 41 (2003) 521-527 |
|
A single-crystal neutron-diffraction investigation of spodumene at 54 K |
|
Sample: T = 298 K, X-ray radiation |
|
_database_code_amcsd 0005837 |
|
9.479 8.403 5.223 90 110.14 90 C2/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li 0 .2741 .25 .0164 .0158 .0152 .0181 0 .0055 0 |
|
Al 0 .90661 .25 .00457 .00411 .00444 .00494 0 .00129 0 |
|
Si .29410 .09345 .25609 .00434 .00370 .00473 .00439 -.00062 .00115 -.00022 |
|
O1 .10972 .08233 .14057 .00532 .00383 .00626 .00536 -.00037 .00092 .00015 |
|
O2 .36476 .26704 .30051 .00812 .00823 .00595 .0107 -.00288 .00391 -.00093 |
|
O3 .35664 -.01332 .05854 .00802 .00587 .0118 .00599 .00063 .00150 -.00316 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Aluminoceladonite |
| |
Pavese A, Ferraris G, Prencipe M, Ibberson R |
| |
European Journal of Mineralogy 9 (1997) 1183-1190 |
|
Cation site ordering in phengite 3T from the Dora-Maira |
|
massif (western Alps): a variable-temperature neutron |
|
powder diffraction study |
|
Note: at T = 293 K |
|
Locality: Dora-Maira massif, western Alps |
|
_database_code_amcsd 0006704 |
|
5.21379 5.21379 29.7382 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
K .129 .258 1/6 .034 |
|
AlM2 .772 .886 0 .019 |
|
AlM3 .438 .219 0 .36 .033 |
|
MgM3 .438 .219 0 .64 .033 |
|
SiT1 .785 .577 .0894 .786 .021 |
|
AlT1 .785 .577 .0894 .214 .021 |
|
SiT2 .466 .920 .0910 .021 |
|
O1 .756 .569 .0353 .021 |
|
O2 .491 .934 .0368 .025 |
|
O3 .661 .781 .1123 .037 |
|
O4 .123 .712 .1073 .024 |
|
O5 .613 .252 .1140 .021 |
|
O6 .120 .197 .0357 .028 |
|
H .147 .387 .0379 .077 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phengite |
| |
Pavese A, Ferraris G, Prencipe M, Ibberson R |
| |
European Journal of Mineralogy 9 (1997) 1183-1190 |
|
Cation site ordering in phengite 3T from the Dora-Maira |
|
massif (western Alps): a variable-temperature neutron |
|
powder diffraction study |
|
Note: at T = 893 K |
|
Locality: Dora-Maira massif, western Alps |
|
_database_code_amcsd 0006705 |
|
5.23169 5.23169 30.1227 90 90 120 P3_112 |
|
atom x y z occ Uiso |
|
K .127 .253 1/6 .063 |
|
AlM2 .455 .227 0 .95 .012 |
|
MgM2 .455 .227 0 .05 .012 |
|
AlM3 .780 .890 0 .47 .044 |
|
MgM3 .780 .890 0 .53 .044 |
|
SiT1 .791 .583 .0922 .786 .016 |
|
AlT1 .791 .583 .0922 .214 .016 |
|
SiT2 .472 .923 .0868 .027 |
|
O1 .750 .565 .0342 .030 |
|
O2 .492 .929 .0378 .025 |
|
O3 .638 .763 .1115 .028 |
|
O4 .126 .734 .1064 .048 |
|
O5 .602 .240 .1129 .067 |
|
O6 .124 .199 .0351 .040 |
|
H .147 .387 .0379 .089 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Stoppaniite |
| |
Ferraris G, Prencipe M, Rossi P |
| |
European Journal of Mineralogy 10 (1998) 491-496 |
|
Stoppaniite, a new member of the beryl group: crystal structure |
|
and crystal-chemical implications |
|
_database_code_amcsd 0006751 |
|
9.397 9.397 9.202 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
FeM 1/3 2/3 1/4 .61 .013 |
|
AlM 1/3 2/3 1/4 .21 .013 |
|
MgM 1/3 2/3 1/4 .18 .013 |
|
BeT' 1/2 0 1/4 2/3 .013 |
|
SiT' 1/2 0 1/4 1/3 .013 |
|
BeT" .3799 .1069 0 1/6 .012 |
|
SiT" .3799 .1069 0 5/6 .012 |
|
NaA' 0 0 0 .55 .038 |
|
WatA" 0 0 1/4 .057 |
|
O1 .3005 .2256 0 .018 |
|
O2 .4890 .1353 .1470 .022 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Raadeite |
|
Chopin C, Ferraris G, Prencipe M, Brunet F, Medenbach O |
| |
European Journal of Mineralogy 13 (2001) 319-327 |
|
Raadeite, Mg7(PO4)2(OH)8: a new dense-packed phosphate |
|
from Modum (Norway) |
|
Locality: Modum, Norway |
|
_database_code_amcsd 0006857 |
|
5.250 11.647 9.655 90 95.94 90 P2_1/n |
|
atom x y z Uiso |
|
Mg1 0 0 0 .0064 |
|
Mg2 .2624 .1769 .2109 .0082 |
|
Mg3 .2495 .4304 .9945 .0069 |
|
Mg4 .2455 .2099 .4959 .0079 |
|
P .0290 .5802 .7102 .0056 |
|
O1 .4438 .3001 .1094 .0088 |
|
O2 .0594 .5705 .8742 .0076 |
|
O3 .0737 .8454 .9102 .0084 |
|
O4 .9180 .6986 .6726 .0088 |
|
O5 .0745 .0639 .3888 .0088 |
|
O6 .5391 .1811 .3747 .0076 |
|
O7 .8487 .4856 .6467 .0081 |
|
O8 .2972 .5698 .6619 .0102 |
|
H1 .008 .027 .317 .03 |
|
H2 .180 .872 .856 .02 |
|
H3 .507 .324 .183 .04 |
|
H4 .627 .249 .380 .04 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Calcite |
|
Prencipe M, Pascale F, Zicovich-Wilson C M, Saunders V R, Orlando R, Dovesi R |
| |
Physics and Chemistry of Minerals 31 (2004) 559-564 |
|
The vibrational spectrum of calcite (CaCO3): an ab initio |
|
quantum-mechanical calculation |
|
Note: Theoretically derived structure |
|
_database_code_amcsd 0008879 |
|
5.0492 5.0492 17.3430 90 90 120 R-3c |
|
atom x y z |
|
Ca 0 0 0 |
|
C 0 0 .25 |
|
O .25642 0 .25 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Geminite |
|
Prencipe M, Pushcharovsky D Y, Sarp H, Ferraris G |
| |
Moscow University Geology Bulletin 51 (1996) 51-58 |
|
Comparative crystal chemistry of geminite Cu[AsO3OH]H2O and related minerals |
|
Locality: Salsigne mine, Carrassonne, Aude, France |
|
_database_code_amcsd 0014670 |
|
6.433 8.093 15.764 86.65 84.35 84.47 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Asl .4095 .4401 .3974 .011 .011 .010 .011 .000 -.001 -.002 |
|
As2 .3617 .3611 .0885 .011 .011 .011 .010 .000 -.001 -.001 |
|
As3 .1097 .1495 .5923 .011 .011 .012 .010 .000 -.002 -.002 |
|
As4 .1453 .0294 .8957 .009 .010 .008 .010 .000 -.001 -.002 |
|
Cul .1357 .6379 .9589 .013 .012 .011 .016 -.001 -.002 .001 |
|
Cu2 .3876 .8537 .4533 .014 .013 .014 .015 -.002 -.002 .000 |
|
Cu3 -.1134 .4060 .4398 .014 .014 .013 .014 -.001 -.001 -.003 |
|
Cu4 .6425 .0888 -.0656 .011 .011 .011 .012 -.001 -.002 -.001 |
|
O1 .4753 .6215 .3549 .020 .021 .016 .023 -.004 -.001 .003 |
|
O2 .5936 -.6560 .4552 .014 .019 .013 .012 -.001 -.005 .000 |
|
O3 .1748 .4463 .4553 .018 .018 .013 .021 .001 -.004 -.005 |
|
O4 .3988 .4782 .1681 .016 .019 .017 .014 .003 -.006 -.005 |
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O5 .5783 .3255 .0218 .012 .012 .012 .013 -.005 .004 .000 |
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O6 .1565 .4292 .0323 .014 .013 .018 .010 .001 -.001 .000 |
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O7 -.0858 .1825 .5311 .013 .017 .013 .010 -.001 -.004 -.002 |
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O8 .3333 .0871 .5359 .019 .016 .015 .025 .003 -.006 -.005 |
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O9 .0516 .0186 .6767 .018 .016 .011 .027 -.004 -.001 -.001 |
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O10 .1023 -.1689 .8770 .011 .010 .008 .014 -.002 .002 -.002 |
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O11 -.0721 .1399 .9383 .014 .013 .014 .014 .001 .003 -.005 |
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O12 .3447 .0458 .9543 .008 .011 .003 .010 .003 -.001 .000 |
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OH1 .4021 .3126 .3140 .018 .023 .021 .012 .001 -.003 -.008 |
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OH2 .2928 .1764 .1377 .016 .022 .004 .021 .001 -.003 -.001 |
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OH3 .8507 -.3349 .3630 .013 .015 .006 .019 .001 -.001 -.004 |
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OH4 .2218 .1245 .7998 .019 .019 .019 .018 -.006 .001 .000 |
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Wat1 .1806 .4945 .8169 .027 .029 .027 .025 .001 .001 -.002 |
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Wat2 .3708 .9795 .3388 .016 .020 .014 .013 -.001 .002 -.002 |
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Wat3 -.0630 .3149 .3247 .020 .026 .022 .013 .000 -.002 -.006 |
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Wat4 .6411 .1949 -.1788 .016 .017 .015 .018 -.005 .001 -.004 |
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| 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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| |
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