American Mineralogist Crystal Structure Database

65 matching records for this search.

Titanite
Download hom/titanite.pdf
Arlt T, Armbruster T, Ulmer P, Peters T
Download am/vol83/AM83_657.pdf
American Mineralogist 83 (1998) 657-660
MnSi2O5 with the titanite structure: A new high-pressure phase in
the MnO-SiO2 binary
_database_code_amcsd 0002012
6.332 8.161 6.583 90 114.459 90 C2/c
atom       x      y     z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn         0 .32050   .25  .0111  .0058  .0107      0  .0040      0
Si(M)      0      0     0  .0062  .0054  .0058  .0003  .0028 -.0001
Si(T)      0  .3234   .75  .0058  .0049  .0058      0  .0024      0
O1         0  .0649   .25   .007   .007   .004      0   .001      0
O2    -.1979  .5518 .0913  .0074  .0095  .0103 -.0013  .0035 -.0031
O3     .0919  .2076 .6018   .010  .0053   .009 -.0010  .0057 -.0009
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kanoite
Download hom/kanoite.pdf
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
Download am/vol83/AM83_1176.pdf
American Mineralogist 83 (1998) 1176-1181
High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
Influence of cation size and electronic structure
Sample at P = 0.0 GPa
_database_code_amcsd 0002049
9.7196 8.9172 5.2465 90 108.74 90 P2_1/c
atom      x      y     z  occ Biso
Mg1  .25065  .6537 .2279 .900  .58
Mn1  .25065  .6537 .2279 .100  .58
Mn2  .25487 .02031 .2269 .744  .82
Mg2  .25487 .02031 .2269 .256  .82
SiA  .04220 .34061 .2806       .63
SiB  .54959 .83774 .2358       .64
O1A   .8671  .3378 .1725       .77
O1B   .3741  .8382 .1312       .82
O2A   .1188  .5006 .3237       .91
O2B   .6281  .9881 .3715       .96
O3A   .1042  .2677 .5875       .89
O3B   .6047  .7066 .4751       .88
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kanoite
Download hom/kanoite.pdf
Arlt T, Angel R J, Miletich R, Armbruster T, Peters T
Download am/vol83/AM83_1176.pdf
American Mineralogist 83 (1998) 1176-1181
High-pressure P2_1/c-C2/c phase transitions in clinopyroxenes:
Influence of cation size and electronic structure
Sample at P = 5.2 GPa
_database_code_amcsd 0002050
9.4199 8.7830 5.0201 90 103.050 90 C2/c
atom     x     y     z  occ Biso
Mg1      0 .9064   .25 .836 1.09
Mn1      0 .9064   .25 .164 1.09
Mn2      0 .2812   .25 .264  .85
Mg2      0 .2812   .25 .736  .85
Si   .2945 .0910 .2187       .87
O1   .1225 .0881 .1409      1.01
O2   .3758 .2427 .3615       .97
O3   .3488 .0514 .9339      1.15
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #001 at P = 0.21 GPa, T = 300 K
_database_code_amcsd 0002524
7.0572 8.7108 6.5534 90 113.786 90 P2_1/a
atom    x    y    z
Ca   .239 .913 .750
Ti   .527 .753 .246
Si   .759 .934 .774
O1   .766 .810 .270
O2   .897 .800 .928
O3   .353 .945 .125
O4   .895 .338 .436
O5   .378 .468 .646
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #002 at P = 0.87 GPa, T = 609 K
_database_code_amcsd 0002525
7.0512 8.7141 6.5521 90 113.735 90 P2_1/a
atom    x    y    z
Ca   .244 .924 .744
Ti   .503 .747 .241
Si   .738 .923 .756
O1   .871 .780 .251
O2   .926 .816 .932
O3   .378 .955 .142
O4   .930 .310 .433
O5   .389 .466 .682
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #003 at P = 0.71 GPa, T = 483 K
_database_code_amcsd 0002526
7.0494 8.7102 6.5484 90 113.742 90 P2_1/a
atom    x    y    z
Ca   .255 .919 .757
Ti   .499 .748 .256
Si   .735 .929 .752
O1   .755 .806 .251
O2   .920 .817 .923
O3   .386 .947 .162
O4   .918 .308 .438
O5   .370 .468 .656
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #004 at P = 1.21 GPa, T = 670 K
_database_code_amcsd 0002527
7.0442 8.7132 6.5476 90 113.705 90 P2_1/a
atom    x    y    z
Ca   .264 .914 .743
Ti   .517 .751 .243
Si   .736 .932 .757
O1   .784 .814 .235
O2   .907 .807 .933
O3   .367 .950 .139
O4   .922 .319 .452
O5   .371 .461 .674
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #005 at P = 1.26 GPa, T = 648 K
_database_code_amcsd 0002528
7.0391 8.7100 6.5433 90 113.686 90 P2_1/a
atom    x    y    z
Ca   .264 .913 .738
Ti   .525 .748 .246
Si   .726 .936 .752
O1   .750 .829 .249
O2   .899 .813 .923
O3   .369 .949 .126
O4   .929 .319 .452
O5   .368 .454 .678
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #006 at P = 1.23 GPa, T = 628 K
_database_code_amcsd 0002529
7.0411 8.7106 6.5441 90 113.682 90 P2_1/a
atom    x    y    z
Ca   .265 .915 .739
Ti   .512 .746 .244
Si   .728 .935 .756
O1   .736 .818 .249
O2   .902 .813 .918
O3   .367 .944 .124
O4   .920 .316 .442
O5   .373 .462 .672
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #007 at P = 1.70 GPa, T = 627 K
_database_code_amcsd 0002530
7.0246 8.7037 6.5329 90 113.619 90 A2/a
atom    x     y    z
Ca    .25 .1608    0
Ti    1/2     0  1/2
Si    3/4  .182    0
O1    3/4  .073  1/2
O3   .894  .064 .195
O5   .376  .211 .402
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #008 at P = 1.69 GPa, T = 518 K
_database_code_amcsd 0002531
7.0187 8.6965 6.5243 90 113.594 90 P2_1/a
atom    x    y    z
Ca   .266 .912 .754
Ti   .525 .756 .254
Si   .753 .931 .745
O1   .808 .813 .241
O2   .916 .813 .934
O3   .392 .968 .176
O4   .910 .319 .453
O5   .369 .454 .649
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #009 at P = 1.77 GPa, T = 555 K
_database_code_amcsd 0002532
7.0186 8.6983 6.5272 90 113.617 90 P2_1/a
atom    x    y    z
Ca   .274 .911 .766
Ti   .519 .755 .254
Si   .755 .934 .748
O1   .869 .788 .247
O2   .912 .811 .940
O3   .403 .971 .176
O4   .942 .319 .432
O5   .387 .458 .655
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #010 at P = 1.84 GPa, T = 581 K
_database_code_amcsd 0002533
7.0169 8.6981 6.5264 90 113.603 90 A2/a
atom    x    y    z
Ca    .25 .159    0
Ti    1/2    0  1/2
Si    3/4 .188    0
O1    3/4 .075  1/2
O3   .912 .069 .186
O5   .380 .213 .395
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #011 at P = 1.88 GPa, T = 560 K
_database_code_amcsd 0002534
7.0158 8.6986 6.5257 90 113.592 90 A2/a
atom    x    y    z
Ca    .25 .159    0
Ti    1/2    0  1/2
Si    3/4 .188    0
O1    3/4 .079  1/2
O3   .915 .069 .187
O5   .384 .213 .401
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #012 at P = 2.87 GPa, T = 666 K
_database_code_amcsd 0002535
6.9915 8.6881 6.5068 90 113.492 90 A2/a
atom    x    y    z
Ca    .25 .163    0
Ti    1/2    0  1/2
Si    3/4 .193    0
O1    3/4 .063  1/2
O3   .916 .067 .175
O5   .401 .220 .402
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #013 at P = 3.25 GPa, T = 538 K
_database_code_amcsd 0002536
6.9754 8.6723 6.4885 90 113.443 90 A2/a
atom    x    y    z
Ca    .25 .164    0
Ti    1/2    0  1/2
Si    3/4 .196    0
O1    3/4 .063  1/2
O3   .919 .072 .176
O5   .405 .225 .396
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #014 at P = 3.19 GPa, T = 490 K
_database_code_amcsd 0002537
6.9749 8.6726 6.4885 90 113.466 90 A2/a
atom    x    y    z
Ca    .25 .162    0
Ti    1/2    0  1/2
Si    3/4 .195    0
O1    3/4 .050  1/2
O3   .925 .067 .173
O5   .404 .220 .401
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #015 at P = 3.13 GPa, T = 448 K
_database_code_amcsd 0002538
6.9736 8.6716 6.4889 90 113.487 90 A2/a
atom    x    y    z
Ca    .25 .162    0
Ti    1/2    0  1/2
Si    3/4 .195    0
O1    3/4 .048  1/2
O3   .929 .068 .176
O5   .402 .214 .395
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #016 at P = 2.88 GPa, T = 371 K
_database_code_amcsd 0002539
6.9786 8.6726 6.4910 90 113.491 90 A2/a
atom    x    y    z
Ca    .25 .165    0
Ti    1/2    0  1/2
Si    3/4 .188    0
O1    3/4 .051  1/2
O3   .924 .067 .180
O5   .391 .214 .394
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #017 at P = 2.66 GPa, T = 303 K
_database_code_amcsd 0002540
6.9820 8.6748 6.4924 90 113.498 90 P2_1/a
atom    x    y    z
Ca   .253 .916 .744
Ti   .493 .732 .246
Si   .712 .935 .752
O1   .727 .802 .242
O2   .901 .816 .921
O3   .419 .950 .146
O4   .952 .308 .434
O5   .376 .477 .670
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #018 at P = 3.56 GPa, T = 658 K
_database_code_amcsd 0002541
6.9737 8.6760 6.4902 90 113.434 90 A2/a
atom    x    y    z
Ca    .25 .168    0
Ti    1/2    0  1/2
Si    3/4 .191    0
O1    3/4 .058  1/2
O3   .926 .067 .175
O5   .395 .216 .397
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #019 at P = 3.97 GPa, T = 659 K
_database_code_amcsd 0002542
6.9656 8.6709 6.4816 90 113.399 90 A2/a
atom    x    y    z
Ca    .25 .166    0
Ti    1/2    0  1/2
Si    3/4 .193    0
O1    3/4 .052  1/2
O3   .930 .069 .176
O5   .398 .219 .390
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #020 at P = 4.29 GPa, T = 618 K
_database_code_amcsd 0002543
6.9560 8.6644 6.4713 90 113.358 90 A2/a
atom    x    y    z
Ca    .25 .166    0
Ti    1/2    0  1/2
Si    3/4 .195    0
O1    3/4 .053  1/2
O3   .926 .070 .174
O5   .396 .219 .387
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #021 at P = 4.26 GPa, T = 568 K
_database_code_amcsd 0002544
6.9529 8.6610 6.4677 90 113.347 90 A2/a
atom    x    y    z
Ca    .25 .166    0
Ti    1/2    0  1/2
Si    3/4 .196    0
O1    3/4 .057  1/2
O3   .921 .069 .170
O5   .398 .214 .392
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #022 at P = 4.11 GPa, T = 525 K
_database_code_amcsd 0002545
6.9540 8.6603 6.4674 90 113.348 90 A2/a
atom    x    y    z
Ca    .25 .163    0
Ti    1/2    0  1/2
Si    3/4 .197    0
O1    3/4 .048  1/2
O3   .924 .071 .172
O5   .396 .217 .388
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #023 at P = 4.10 GPa, T = 483 K
_database_code_amcsd 0002546
6.9527 8.6576 6.4666 90 113.349 90 A2/a
atom    x    y    z
Ca    .25 .165    0
Ti    1/2    0  1/2
Si    3/4 .188    0
O1    3/4 .043  1/2
O3   .923 .072 .179
O5   .396 .219 .394
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #024 at P = 3.86 GPa, T = 399 K
_database_code_amcsd 0002547
6.9543 8.6586 6.4707 90 113.380 90 A2/a
atom    x    y    z
Ca    .25 .161    0
Ti    1/2    0  1/2
Si    3/4 .196    0
O1    3/4 .032  1/2
O3   .928 .076 .177
O5   .393 .215 .387
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #025 at P = 3.63 GPa, T = 301 K
_database_code_amcsd 0002548
6.9559 8.6586 6.4672 90 113.376 90 A2/a
atom    x    y    z
Ca    .25 .165    0
Ti    1/2    0  1/2
Si    3/4 .196    0
O1    3/4 .047  1/2
O3   .925 .071 .169
O5   .398 .217 .394
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #026 at P = 4.67 GPa, T = 658 K
_database_code_amcsd 0002549
6.9496 8.6605 6.4654 90 113.342 90 A2/a
atom    x    y    z
Ca    .25 .165    0
Ti    1/2    0  1/2
Si    3/4 .194    0
O1    3/4 .057  1/2
O3   .923 .071 .176
O5   .394 .219 .383
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #027 at P = 4.93 GPa, T = 609 K
_database_code_amcsd 0002550
6.9413 8.6549 6.4570 90 113.317 90 A2/a
atom    x    y    z
Ca    .25 .164    0
Ti    1/2    0  1/2
Si    3/4 .194    0
O1    3/4 .051  1/2
O3   .923 .074 .178
O5   .397 .221 .386
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #028 at P = 4.88 GPa, T = 568 K
_database_code_amcsd 0002551
6.9410 8.6539 6.4559 90 113.333 90 A2/a
atom    x    y    z
Ca    .25 .161    0
Ti    1/2    0  1/2
Si    3/4 .193    0
O1    3/4 .049  1/2
O3   .923 .073 .176
O5   .386 .217 .380
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #029 at P = 4.80 GPa, T = 522 K
_database_code_amcsd 0002552
6.9409 8.6532 6.4551 90 113.331 90 A2/a
atom    x    y    z
Ca    .25 .160    0
Ti    1/2    0  1/2
Si    3/4 .194    0
O1    3/4 .049  1/2
O3   .920 .073 .177
O5   .388 .216 .381
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #030 at P = 4.75 GPa, T = 469 K
_database_code_amcsd 0002553
6.9395 8.6529 6.4550 90 113.338 90 A2/a
atom    x    y    z
Ca    .25 .161    0
Ti    1/2    0  1/2
Si    3/4 .195    0
O1    3/4 .048  1/2
O3   .922 .075 .175
O5   .392 .219 .383
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #031 at P = 4.61 GPa, T = 396 K
_database_code_amcsd 0002554
6.9385 8.6498 6.4533 90 113.348 90 A2/a
atom    x    y    z
Ca    .25 .160    0
Ti    1/2    0  1/2
Si    3/4 .196    0
O1    3/4 .042  1/2
O3   .919 .077 .177
O5   .389 .218 .378
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #032 at P = 4.45 GPa, T = 338 K
_database_code_amcsd 0002555
6.9399 8.6524 6.4547 90 113.352 90 A2/a
atom    x    y    z
Ca    .25 .161    0
Ti    1/2    0  1/2
Si    3/4 .198    0
O1    3/4 .047  1/2
O3   .922 .077 .172
O5   .392 .219 .381
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #033 at P = 4.36 GPa, T = 301 K
_database_code_amcsd 0002556
6.9414 8.6521 6.4553 90 113.357 90 A2/a
atom    x    y    z
Ca    .25 .162    0
Ti    1/2    0  1/2
Si    3/4 .196    0
O1    3/4 .045  1/2
O3   .923 .076 .174
O5   .393 .221 .383
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #034 at P = 4.89 GPa, T = 656 K
_database_code_amcsd 0002557
6.9443 8.6582 6.4621 90 113.327 90 A2/a
atom    x    y    z
Ca    .25 .164    0
Ti    1/2    0  1/2
Si    3/4 .192    0
O1    3/4 .056  1/2
O3   .919 .069 .178
O5   .394 .218 .388
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #035 at P = 4.34 GPa, T = 660 K
_database_code_amcsd 0002558
6.9534 8.6641 6.4730 90 113.361 90 A2/a
atom    x    y    z
Ca    .25 .165    0
Ti    1/2    0  1/2
Si    3/4 .194    0
O1    3/4 .057  1/2
O3   .917 .068 .171
O5   .391 .211 .389
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #036 at P = 3.79 GPa, T = 662 K
_database_code_amcsd 0002559
6.9664 8.6728 6.4846 90 113.400 90 A2/a
atom    x    y    z
Ca    .25 .167    0
Ti    1/2    0  1/2
Si    3/4 .195    0
O1    3/4 .059  1/2
O3   .915 .066 .167
O5   .390 .210 .390
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #037 at P = 2.87 GPa, T = 666 K
_database_code_amcsd 0002560
6.9915 8.6881 6.5068 90 113.492 90 A2/a
atom    x     y    z
Ca    .25 .1674    0
Ti    1/2     0  1/2
Si    3/4  .189    0
O1    3/4  .050  1/2
O3   .908  .066 .175
O5   .386  .210 .398
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #038 at P = 2.74 GPa, T = 619 K
_database_code_amcsd 0002561
6.9926 8.6872 6.5068 90 113.494 90 A2/a
atom    x    y    z
Ca    .25 .168    0
Ti    1/2    0  1/2
Si    3/4 .191    0
O1    3/4 .059  1/2
O3   .907 .066 .174
O5   .383 .206 .398
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #039 at P = 2.65 GPa, T = 576 K
_database_code_amcsd 0002562
6.9915 8.6849 6.5051 90 113.497 90 A2/a
atom    x    y    z
Ca    .25 .168    0
Ti    1/2    0  1/2
Si    3/4 .190    0
O1    3/4 .058  1/2
O3   .907 .065 .174
O5   .381 .206 .396
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #040 at P = 2.51 GPa, T = 523 K
_database_code_amcsd 0002563
6.9929 8.6850 6.5059 90 113.508 90 A2/a
atom    x    y    z
Ca    .25 .168    0
Ti    1/2    0  1/2
Si    3/4 .190    0
O1    3/4 .060  1/2
O3   .907 .065 .174
O5   .380 .207 .395
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #041 at P = 2.39 GPa, T = 481 K
_database_code_amcsd 0002564
6.9950 8.6858 6.5068 90 113.516 90 A2/a
atom    x    y    z
Ca    .25 .168    0
Ti    1/2    0  1/2
Si    3/4 .190    0
O1    3/4 .063  1/2
O3   .908 .065 .174
O5   .379 .206 .393
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #042 at P = 2.25 GPa, T = 440 K
_database_code_amcsd 0002565
6.9982 8.6853 6.5079 90 113.523 90 P2_1/a
atom    x    y    z
Ca   .257 .917 .762
Ti   .524 .753 .238
Si   .727 .936 .758
O1   .783 .807 .275
O2   .913 .819 .912
O3   .394 .948 .138
O4   .912 .320 .445
O5   .367 .473 .648
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #043 at P = 2.16 GPa, T = 399 K
_database_code_amcsd 0002566
6.9990 8.6860 6.5073 90 113.521 90 P2_1/a
atom    x     y    z
Ca   .254 .9172 .759
Ti   .524  .757 .235
Si   .727  .938 .758
O1   .783  .817 .277
O2   .909  .815 .909
O3   .385  .936 .138
O4   .911  .317 .446
O5   .369  .470 .650
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #044 at P = 2.05 GPa, T = 354 K
_database_code_amcsd 0002567
6.9984 8.6846 6.5063 90 113.521 90 P2_1/a
atom    x    y    z
Ca   .255 .917 .759
Ti   .526 .759 .236
Si   .724 .936 .758
O1   .782 .820 .274
O2   .911 .816 .910
O3   .382 .934 .137
O4   .912 .316 .447
O5   .372 .472 .656
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Arlt T, Stolz J
Download am/vol85/AM85_1465.pdf
American Mineralogist 85 (2000) 1465-1473
In situ powder diffraction study of titanite (CaTiOSiO4) at high pressure
and high temperature
Sample #045 at P = 1.88 GPa, T = 301 K
_database_code_amcsd 0002568
7.0014 8.6869 6.5081 90 113.533 90 P2_1/a
atom    x     y    z
Ca   .256 .9159 .762
Ti   .526  .757 .237
Si   .723  .937 .755
O1   .779  .822 .275
O2   .910  .817 .909
O3   .377  .931 .134
O4   .912  .315 .448
O5   .374  .469 .659
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kanoite
Download hom/kanoite.pdf
Arlt T, Armbruster T
 
European Journal of Mineralogy 9 (1997) 953-964
The temperature-dependent P2_1/c - C2/c phase transition in the
clinopyroxene kanoite MnMg[Si2O6]: a single-crystal X-ray and optical study
T = 200 C
_database_code_amcsd 0006698
9.758 8.897 5.283 90 108.74 90 P2_1/c
atom     x      y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM1 .2506  .6539 .2367 .969  .48  .0063  .0064  .0057   .001  .0019  .0006
MnM1 .2506  .6539 .2367 .031  .48  .0063  .0064  .0057   .001  .0019  .0006
CaM2 .2531 .02387 .2353  .07  .95  .0128  .0126  .0093  .0017  .0014  .0010
MnM2 .2531 .02387 .2353 .790  .95  .0128  .0126  .0093  .0017  .0014  .0010
MgM2 .2531 .02387 .2353 .140  .95  .0128  .0126  .0093  .0017  .0014  .0010
SiA  .0420  .3410 .2693       .56  .0059  .0073  .0080 -.0005  .0023 -.0007
SiB  .5462  .8391 .2426       .58  .0070  .0078  .0079 -.0012  .0031 -.0009
O1A  .8670  .3376 .1629       .69   .006   .012   .009   .000   .003   .000
O1B  .3712  .8377 .1370       .72   .005   .011   .010  -.001   .002   .000
O2A  .1182  .5021 .3265       .89   .012   .008   .014  -.004   .005  -.002
O2B  .6239  .9942 .3571      1.13   .015   .013   .015   .004   .004   .010
O3A  .1043  .2586 .5661       .99   .007   .015   .015   .004   .004   .010
O3B  .6046  .7199 .4984      1.03   .011   .018   .012   .000   .006   .006
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Kanoite
Download hom/kanoite.pdf
Arlt T, Armbruster T
 
European Journal of Mineralogy 9 (1997) 953-964
The temperature-dependent P2_1/c - C2/c phase transition in the
clinopyroxene kanoite MnMg[Si2O6]: a single-crystal X-ray and optical study
T = 270 C
_database_code_amcsd 0006699
9.796 8.880 5.315 90 109.26 90 C2/c
atom     x     y     z  occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgM1     0 .9041   1/4 .979  .65  .0084  .0075  .0078      0  .0017      0
MnM1     0 .9041   1/4 .021  .65  .0084  .0075  .0078      0  .0017      0
CaM2     0 .2740   1/4  .07 1.20  .0169  .0144  .0118      0  .0013      0
MnM2     0 .2740   1/4 .786 1.20  .0169  .0144  .0118      0  .0013      0
MgM2     0 .2740   1/4 .144 1.20  .0169  .0144  .0118      0  .0013      0
Si   .2935 .0905 .2592       .71  .0080  .0088  .0099 -.0010  .0028 -.0008
O1   .1190 .0882 .1510       .92  .0077   .013   .014 -.0001  .0031 -.0010
O2   .3699 .2502 .3402      1.29   .017   .012   .020 -.0047  .0068 -.0031
O3   .3538 .0060 .0420      1.64   .011   .030   .020  .0003  .0031  -.015
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Phengite
 
Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R
 
European Journal of Mineralogy 12 (2000) 955-963
Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas
Sample: synthetic 2M_1
_database_code_amcsd 0006844
5.2046 9.0368 19.886 90 95.615 90 C2/c
atom     x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K        0  .0936    .25 .964 .0314  .0303  .0271   .037      0  .0027      0
AlM2 .2463 .08152 .00008 .588 .0144  .0167  .0116  .0146  .0002  .0004  .0005
MgM2 .2463 .08152 .00008 .365 .0144  .0167  .0116  .0146  .0002  .0004  .0005
FeM2 .2463 .08152 .00008 .019 .0144  .0167  .0116  .0146  .0002  .0004  .0005
SiT1 .4619 .92804 .13519 .952 .0135  .0151  .0093  .0160 -.0003  .0009  .0002
AlT1 .4619 .92804 .13519 .048 .0135  .0151  .0093  .0160 -.0003  .0009  .0002
SiT2 .4524 .25805 .13522 .952 .0140  .0145  .0121  .0153 -.0003  .0009  .0002
AlT2 .4524 .25805 .13522 .048 .0140  .0145  .0121  .0153 -.0003  .0009  .0002
O1   .4601  .0931 .16892      .0187  .0235  .0124  .0201 -.0005  .0017  .0009
O2   .2253  .8349 .16261      .0179  .0129  .0198  .0211 -.0038  .0021 -.0004
O3   .2256  .3478 .16924      .0193  .0209  .0200  .0167  .0046  .0007 -.0011
O4   .4530  .9349 .05491      .0182  .0183  .0198  .0166 -.0020  .0019  .0002
O5   .4016  .2513 .05458      .0176  .0184  .0186  .0152 -.0003 -.0015  .0020
Oh6  .4555  .5661 .05460   .6 .0261  .0354  .0205  .0228  .0067  .0043 -.0013
F6   .4555  .5661 .05460   .4 .0261  .0354  .0205  .0228  .0067  .0043 -.0013
H     .395   .634   .058   .6  .023
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Phengite
 
Smyth J R, Jacobsen S D, Swope R J, Angel R J, Arlt T, Domanik K, Holloway J R
 
European Journal of Mineralogy 12 (2000) 955-963
Crystal structures and compressibilities of synthetic 2M_1 and 3T phengite micas
Sample: synthetic 3T
_database_code_amcsd 0006845
5.2110 5.2110 29.689 90 90 120 P3_112
atom      x       y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K     .1239   .2477    1/6      .0347  .0280   .038  .0413  .0191 -.0018      0
AlM2 -.1975 -.09875      0 .403 .0124  .0122  .0122  .0128  .0061      0 -.0006
MgM2 -.1975 -.09875      0  .25 .0124  .0122  .0122  .0128  .0061      0 -.0006
FeM2 -.1975 -.09875      0 .013 .0124  .0122  .0122  .0128  .0061      0 -.0006
AlM3  .4550   .2275      0 .403 .0175   .015  .0131   .025  .0075      0   .001
MgM3  .4550   .2275      0  .25 .0175   .015  .0131   .025  .0075      0   .001
FeM3  .4550   .2275      0 .013 .0175   .015  .0131   .025  .0075      0   .001
SiT1  .7900   .5815  .0903 .952 .0159  .0182  .0219  .0069  .0106 -.0012  .0005
AlT1  .7900   .5815  .0903 .048 .0159  .0182  .0219  .0069  .0106 -.0012  .0005
SiT2  .4714   .9221  .0900 .952 .0115  .0014  .0014   .029 -.0011 -.0011 -.0009
AlT2  .4714   .9221  .0900 .048 .0115  .0014  .0014   .029 -.0011 -.0011 -.0009
O1    .7564   .5698  .0361       .016   .008   .008   .022  -.004   .001   .001
O2    .4973   .9267  .0367       .019   .018   .011   .018  -.001  -.000   .005
O3    .6411   .7568  .1129       .021   .016   .028   .026   .016  -.002  -.003
O4    .1273   .7350  .1092       .017   .015   .015   .021  -.011   .001   .001
O5     .616    .252  .1124       .025   .042   .030   .021   .032  -.002  -.001
Oh6    .133    .198  .0363   .6  .024   .032   .029   .023   .022  -.002  -.003
F6     .133    .198  .0363   .4  .024   .032   .029   .023   .022  -.002  -.003
H      .076    .280   .039   .6   .03
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Blythite
 
Arlt T, Armbruster T, Miletich R, Ulmer P, Peters T
 
Physics and Chemistry of Minerals 26 (1998) 100-106
High pressure single-crystal synthesis, structure and compressibility
of the garnet Mn2+3Mn3+2[SiO4]3
Sample: T = 100 K
_database_code_amcsd 0008166
11.788 11.788 11.788 90 90 90 Ia-3d
atom     x     y     z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn       0   1/4   1/8  .52  .0072  .0072  .0053  .0015      0      0
Mn       0     0     0  .39  .0049  .0049  .0049 -.0003 -.0003 -.0003
Si     3/8     0   1/4  .64   .003  .0105  .0105      0      0      0
O    .0363 .0526 .6570  .91   .006   .010   .019  -.001  -.003   .002
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Blythite
 
Arlt T, Armbruster T, Miletich R, Ulmer P, Peters T
 
Physics and Chemistry of Minerals 26 (1998) 100-106
High pressure single-crystal synthesis, structure and compressibility
of the garnet Mn2+3Mn3+2[SiO4]3
Sample: T = 298 K
_database_code_amcsd 0008167
11.801 11.801 11.801 90 90 90 Ia-3d
atom     x     y     z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn       0   1/4   1/8  .89  .0133  .0133   .007   .003      0      0
Mn       0     0     0  .58  .0074  .0074  .0074 -.0003 -.0003 -.0003
Si     3/8     0   1/4  .79   .008   .011   .011      0      0      0
O    .0362 .0516 .6569 1.13   .010   .013   .020   .000  -.007   .002
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spodumene
Download hom/spodumene.pdf
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 0 GPa
_database_code_amcsd 0008492
9.4628 8.3882 5.2186 90 110.187 90 C2/c
atom      x      y      z Biso
LiM2      0  .2750    .25 2.35
AlM1      0 .90661    .25  .64
Si   .29409 .09345 .25619  .61
O1   .10971 .08236  .1403  .70
O2   .36453  .2671  .3001  .92
O3   .35647  .9866  .0586  .92
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spodumene
Download hom/spodumene.pdf
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 3.164 GPa
_database_code_amcsd 0008493
9.3895 8.3240 5.1865 90 110.023 90 C2/c
atom      x      y     z Biso
LiM2      0  .2777   .25  2.1
AlM1      0  .9082   .25  .32
Si   .29460 .09429 .2566  .37
O1    .1088  .0843 .1415  .44
O2    .3641  .2689 .3018  .61
O3    .3574  .9870 .0576  .56
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spodumene
Download hom/spodumene.pdf
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 3.342 GPa
_database_code_amcsd 0008494
9.3114 8.3614 5.1100 90 109.274 90 P2_1/c
atom     x     y     z Biso
LiM2 .2563  .016  .230  2.2
AlM1 .2497 .6561 .2234  .32
SiA  .0466 .3440 .2738  .32
SiB  .5505 .8426 .2364  .35
O1A  .8616 .3316 .1661  .36
O1B  .3628 .8297 .1126  .32
O2A  .1175 .5175 .2875  .53
O2B  .6215 .0084 .3520  .58
O3A  .1086 .2813 .5914  .34
O3B  .6102 .7126 .4845  .58
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Spodumene
Download hom/spodumene.pdf
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 8.835 GPa
_database_code_amcsd 0008495
9.2007 8.2656 5.0240 90 108.910 90 P2_1/c
atom     x     y     z Biso
LiM2 .2587  .015  .224  2.3
AlM1 .2505 .6565 .2156  .31
SiA  .0468 .3441 .2821  .42
SiB  .5533 .8413 .2302  .39
O1A  .8590 .3327 .1741  .36
O1B  .3659 .8307 .1081  .37
O2A  .1168 .5169 .2844  .82
O2B  .6247 .0074 .3662  .33
O3A  .1128 .2857 .6091  .27
O3B  .6136 .6999 .4667  .36
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
LiScSi2O6
 
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 0 GPa
_database_code_amcsd 0008496
9.7969 8.9459 5.3581 90 110.376 90 C2/c
atom      x      y     z Biso
LiM2      0  .2574   .25 1.54
ScM1      0 .89501   .25  .40
Si   .29900 .08678 .2778  .40
O1    .1209  .0835 .1582  .46
O2    .3709  .2486 .3448  .71
O3    .3545  .0057 .0579  .83
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
LiScSi2O6
 
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 2.113 GPa
_database_code_amcsd 0008497
9.6937 8.8958 5.3047 90 109.992 90 P2_1/c
atom     x     y     z Biso
LiM2  .247  .008  .236  2.4
ScM1 .2510 .6453 .2360  .34
SiA  .0506 .3360 .2900  .44
SiB  .5508 .8368 .2641  .45
O1A  .8724 .3313 .1715  .60
O1B  .3711 .8356 .1459  .43
O2A  .1170 .5007 .3297  .64
O2B  .6260 .9946 .3701  .70
O3A  .1088 .2630 .5861  .43
O3B  .6036 .7192 .5171  .51
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
LiScSi2O6
 
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 4.804 GPa
_database_code_amcsd 0008498
9.5954 8.8304 5.2448 90 109.601 90 P2_1/c
atom      x      y     z Biso
LiM2  .2519   .011  .228  2.2
ScM1 .25121 .64561 .2289  .28
SiA   .0515  .3369 .2966  .36
SiB   .5532  .8352 .2564  .38
O1A   .8717  .3303 .1792  .43
O1B   .3728  .8341 .1390  .38
O2A   .1165  .5023 .3239  .72
O2B   .6285  .9904 .3811  .51
O3A   .1116  .2675 .6006  .44
O3B   .6047  .7067 .4960  .53
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
ZnSiO3
 
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = .321 GPa
_database_code_amcsd 0008499
9.7633 9.1598 5.2889 90 111.294 90 C2/c
atom     x     y     z Biso
ZnM1    .5 .3930   .25  .36
ZnM2     0 .2364   .25  .38
Si   .3025 .0855 .2668  .14
O1   .1227 .0863 .1428  .57
O2   .3802 .2393 .3732  .39
O3   .3543 .0259 .0244  .41
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
ZnSiO3
 
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 4.258 GPa
_database_code_amcsd 0008500
9.5781 8.8905 5.1798 90 109.443 90 P2_1/c
atom     x     y     z Biso
ZnM1 .2508 .6509 .2247  .36
ZnM2 .2551 .0034 .2211  .38
SiA  .0468 .3403 .2924  .14
SiB  .5568 .8338 .2397  .14
O1A  .8691 .3386 .1800  .57
O1B  .3779 .8367 .1300  .57
O2A  .1169 .5033 .3365  .39
O2B  .6341 .9828 .3895  .39
O3A  .1090 .2662 .5982  .41
O3B  .6078 .6965 .4702  .41
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
ZnSiO3
 
Arlt T, Angel R J
 
Physics and Chemistry of Minerals 27 (2000) 719-731
Displacive phase transitions in C-centred clinopyroxenes:
spodumene, LiScSi2O6 and ZnSiO3
Sample: P = 5.304 GPa
_database_code_amcsd 0008501
9.4098 8.8327 4.9800 90 103.906 90 C2/c
atom     x     y      z Biso
ZnM1    .5 .4037    .25  .36
ZnM2     0 .2680    .25  .38
Si   .2987 .0881  .2232  .14
O1   .1226 .0906  .1432  .57
O2   .3774 .2356  .3737  .39
O3   .3529 .0538 -.0665  .41
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Cornwallite
Download hom/cornwallite.pdf
Arlt T, Armbruster T
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1999 (1999) 468-480
Single-crystal X-ray structure refinement of cornwallite, Cu5(AsO4)2(OH)4:
A comparison with its polymorph cornubite and the (PO4)-analogue pseudomalachite
Locality: Clara mine, Oberwolfach, Black Forest, Germany
Note: Biso for O2 and O4 switched to match calculated values
_database_code_amcsd 0014901
4.600 5.757 17.380 90 91.87 90 P2_1/c
atom      x      y      z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Cu1       0      0      0     1.12  .0134  .0123  .0171  .0010  .0036  .0029
Cu2  .95409 .01993 .41501     1.00  .0138  .0149  .0092  .0049 -.0014  .0007
Cu3  .00471 .18503 .24666      .92  .0140  .0071  .0134 -.0016 -.0064  .0015
As   .47804 .41593 .36777  .9  .72  .0075  .0102  .0096  .0003 -.0017 -.0004
P    .47804 .41593 .36777  .1  .72  .0075  .0102  .0096  .0003 -.0017 -.0004
O1    .2843  .3372  .4436     1.11   .013   .015   .015  -.001   .006   .000
O2    .6881  .1869  .3485     1.16   .015   .016   .014   .007   .002  -.001
O3    .2476  .4344  .2899      .91   .013   .005   .016  -.001  -.007  -.001
O4    .6692  .6566  .3791      1.8   .021   .017   .030  -.008  -.002   .000
O5    .8292  .3200  .0127     1.04   .010   .013   .016  -.002   .001   .000
O6    .1551  .9367  .3167      .79   .010   .008   .011   .002  -.004   .001
H5     .637   .297   .015     3.95
H6     .349   .924   .323     3.95
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Download in:

Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking

Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking

Total number of retrieved datasets: 65
View in amc, download in amc

Return to AMCSD Home Page