American Mineralogist Crystal Structure Database

115 matching records for this search.

Titanite
Download hom/titanite.pdf
Speer J A, Gibbs G V
Download am/vol61/AM61_238.pdf
American Mineralogist 61 (1976) 238-247
The crystal structure of synthetic titanite, CaTiOSiO4, and the domain textures
of natural titanites
_database_code_amcsd 0000500
7.069 8.722 6.566 90 113.86 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .2424 .9184 .7512 .01039 .00129 .00294  .00024 -.00050  .00011
Ti   .5134 .7542 .2495 .00348 .00117 .00179  .00011  .00064  .00010
Si   .7486 .9330 .7490 .00224 .00067 .00105 -.00010  .00047  .00001
O1   .7499 .8202 .2502 .00413 .00191 .00686  .00038  .00346  .00046
O2   .9108 .8162 .9347 .00565 .00222 .00271  .00025  .00018  .00007
O3   .3827 .9608 .1459 .00443 .00276 .00279  .00042  .00107  .00047
O4   .9122 .3165 .4368 .00572 .00224 .00195  .00055  .00057  .00039
O5   .3813 .4601 .6468 .00391 .00172 .00323  .00058  .00078  .00066
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Taylor M, Brown G E
Download am/vol61/AM61_435.pdf
American Mineralogist 61 (1976) 435-447
High-temperature structural study of the P2_1/a - A2/a phase transition in
synthetic titanite, CaTiSiO5
T = 25 deg C
_database_code_amcsd 0000520
7.068 8.714 6.562 90 113.82 90 P2_1/a
atom     x     y     z Biso
Ca   .2439 .4184 .2513 1.26
Ti   .5124 .2557 .7498  .60
Si   .7494 .4327 .2493  .40
O1   .7497 .3212 .7498  .70
O2   .9095 .3175 .4329  .75
O3   .0870 .1851 .0626  .60
O4   .3813 .4586 .6448  .52
O5   .6178 .0381 .8520  .73
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
Taylor M, Brown G E
Download am/vol61/AM61_435.pdf
American Mineralogist 61 (1976) 435-447
High-temperature structural study of the P2_1/a - A2/a phase transition in
synthetic titanite, CaTiSiO5
T = 165 deg C
_database_code_amcsd 0000521
7.067 8.726 6.568 90 113.77 90 P2_1/a
atom     x     y     z Biso
Ca   .2434 .4185 .2521 1.56
Ti   .5110 .2528 .7504  .82
Si   .7536 .4328 .2492  .52
O1   .7519 .3206 .7513  .90
O2   .9110 .3186 .4365  .90
O3   .0901 .1861 .0660  .96
O4   .3813 .4582 .6442  .82
O5   .6179 .0384 .8504  .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)
 
Titanite
Download hom/titanite.pdf
Taylor M, Brown G E
Download am/vol61/AM61_435.pdf
American Mineralogist 61 (1976) 435-447
High-temperature structural study of the P2_1/a - A2/a phase transition in
synthetic titanite, CaTiSiO5
T = 270 deg C
_database_code_amcsd 0000522
7.060 8.737 6.565 90 113.7 90 *A2/a
0 .25 -.25
atom     x     y     z Biso
Ca     .25 .4187   .25 1.81
Ti      .5   .25   .75 1.05
Si     .75 .4331   .25  .62
O1     .75 .3197   .75 1.06
O2   .9104 .3160 .4342 1.05
O3   .3820 .4600 .6467 1.00
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
Taylor M, Brown G E
Download am/vol61/AM61_435.pdf
American Mineralogist 61 (1976) 435-447
High-temperature structural study of the P2_1/a - A2/a phase transition in
synthetic titanite, CaTiSiO5
T = 515 deg C
_database_code_amcsd 0000523
7.077 8.743 6.584 90 113.68 90 *A2/a
0 .25 -.25
atom     x     y     z Biso
Ca     .25 .4187   .25 2.41
Ti      .5   .25   .75 1.26
Si     .75 .4330   .25  .76
O1     .75 .3212   .75 1.38
O2   .9102 .3166 .4346 1.37
O3   .3816 .4603 .6477 1.29
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Taylor M, Brown G E
Download am/vol61/AM61_435.pdf
American Mineralogist 61 (1976) 435-447
High-temperature structural study of the P2_1/a - A2/a phase transition in
synthetic titanite, CaTiSiO5
T = 740 deg C
_database_code_amcsd 0000524
7.083 8.753 6.596 90 113.55 90 *A2/a
0 .25 -.25
atom     x     y     z Biso
Ca     .25 .4191   .25 2.94
Ti      .5   .25   .75 1.47
Si     .75 .4328   .25  .93
O1     .75 .3210   .75 1.70
O2   .9093 .3167 .4341 1.73
O3   .3817 .4601 .6482 1.57
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
Hollabaugh C L, Foit F F
Download am/vol69/AM69_725.pdf
American Mineralogist 69 (1984) 725-732
The crystal structure of an Al-rich titanite from Grisons, Switzerland
_database_code_amcsd 0000942
7.050 8.681 6.539 90 113.9 90 A2/a
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Ca     .25 .1672     0 .01026 .00103 .00318      0 -.00071       0
Ti      .5     0    .5 .00760 .00160 .00204 .00151 0.00063 -.00008
Si     .75 .1831     0 .00210 .00068 .00231      0 0.00084       0
O1     .75 .0714    .5 .00262 .00137 .00592      0 0.00230       0
O2   .9098 .0664 .1855 .00358 .00189 .00242 .00083 0.00000 0.00030
O3   .3818 .2107 .3974 .00340 .00164 .00320 .00046 0.00154 0.00036
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
Hollabaugh C L, Foit F F
Download am/vol69/AM69_725.pdf
American Mineralogist 69 (1984) 725-732
The crystal structure of an Al-rich titanite from Grisons, Switzerland
_database_code_amcsd 0000943
7.050 8.681 6.539 90 113.9 90 P2_1/a
atom     x     y     z Biso
Ca   .2327 .9172 .7545  .44
Ti   .5149 .7541 .2493  .32
Si   .7562 .9327 .7570  .24
O1   .7465 .8213 .2362  .38
O2   .9209 .8231 .9376  .58
O3   .3837 .9652 .1421  .52
O4   .9010 .3109 .4345  .22
O5   .3798 .4562 .6523  .35
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
Hollabaugh C L, Foit F F
Download am/vol69/AM69_725.pdf
American Mineralogist 69 (1984) 725-732
The crystal structure of an Al-rich titanite from Grisons, Switzerland
_database_code_amcsd 0000944
7.050 8.681 6.539 90 113.9 90 P2_1
atom     x     y     z Biso
Ca1  .5001 .9179 .7498  .55
Ca2  .0253 .0835 .2442  .48
Ti1  .7662 .7559 .2486  .42
Ti2  .7356 .2491 .7506  .35
Si1  .9971 .9305 .7583  .75
Si2  .4912 .0653 .2462 -.01
O1a  .9889 .8162 .2459  .40
O1b  .5011 .1736 .7686  .31
O2a  .1671 .8214 .9456  .93
O2b  .3261 .1799 .0682  .18
O3a  .6327 .9608 .1389 -.06
O3b  .8748 .0421 .8595 1.13
O4a  .1547 .3046 .4304  .36
O4b  .3534 .6808 .5626  .14
O5a  .6278 .4544 .6533  .93
O5b  .8612 .5339 .3432  .16
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
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28658 natural from Maevatanana, Malagasy Republic
_database_code_amcsd 0001353
6.549 8.695 7.060 90 113.87 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)
Ca       0 .1677   .75  .0072  .0071  .0254      0 -.0005      0
Ti       0    .5     0  .0047  .0081  .0178 -.0002  .0017  .0045
Si       0 .1828   .25  .0042  .0059  .0070      0  .0019      0
O1       0 .5714   .25  .0118  .0083  .0082      0  .0055      0
O2   .1855 .0663 .4102  .0057  .0090  .0110  .0007  .0020  .0017
O3   .1025 .2893 .1185  .0068  .0088  .0098  .0001  .0037  .0008
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
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28658 annealed at 1090 C, from Maevatanana, Malagasy Republic
_database_code_amcsd 0001354
6.539 8.692 7.037 90 113.79 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)
Ca       0 .1681   .75  .0070  .0055  .0233      0 -.0010      0
Ti       0    .5     0  .0048  .0059  .0145  .0001  .0018  .0047
Si       0 .1830   .25  .0046  .0034  .0055      0  .0017      0
O1       0 .5706   .25  .0145  .0071  .0058      0  .0056      0
O2   .1854 .0666 .4107  .0065  .0071  .0099  .0005  .0015  .0010
O3   .1024 .2896 .1177  .0064  .0064  .0074  .0022  .0031  .0033
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
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample E2312 natural, from Sebastapol Twp., Ontario
_database_code_amcsd 0001355
6.554 8.708 7.069 90 113.93 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)
Ca       0 .1675   .75  .0090  .0072  .0309      0 -.0013      0
Ti       0    .5     0  .0072  .0087  .0174  .0041  .0025  .0000
Si       0 .1830   .25  .0065  .0064  .0078      0  .0025      0
O1       0 .5719   .25  .0127  .0081  .0087      0  .0047      0
O2   .1855 .0665 .4104  .0082  .0107  .0126  .0018  .0015  .0006
O3   .1027 .2897 .1186  .0098  .0093  .0128  .0018  .0052  .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)
 
Titanite
Download hom/titanite.pdf
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample E2312 annealed at 1090 C, from Sebastapol Twp., Ontario
_database_code_amcsd 0001356
6.547 8.695 7.059 90 113.94 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)
Ca       0 .1673   .75  .0076  .0061  .0269      0 -.0005      0
Ti       0    .5     0  .0047  .0064  .0152  .0044  .0021 -.0001
Si       0 .1832   .25  .0052  .0050  .0069      0  .0024      0
O1       0 .5717   .25  .0102  .0056  .0072      0  .0049      0
O2   .1857 .0665 .4108  .0070  .0071  .0112  .0012  .0024  .0005
O3   .1030 .2896 .1188  .0076  .0065  .0094  .0015  .0039  .0008
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
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28173 natural, from Gjerstad, Norway
_database_code_amcsd 0001357
6.564 8.719 7.057 90 113.79 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)
Ca       0 .1686   .75  .0105  .0086  .0336      0 -.0022      0
Ti       0    .5     0  .0105  .0123  .0200  .0036  .0036  .0004
Si       0 .1827   .25  .0094  .0084  .0102      0  .0036      0
O1       0 .5717   .25  .0163  .0124  .0138      0  .0057      0
O2   .1851 .0660 .4103  .0117  .0149  .0170  .0019  .0024 -.0004
O3   .1033 .2895 .1188  .0130  .0130  .0169  .0022  .0060  .0016
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
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample M28173 annealed at 1090 C, from Gjerstad, Norway
_database_code_amcsd 0001358
6.538 8.699 7.044 90 113.76 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)
Ca       0 .1678   .75  .0061  .0058  .0240      0 -.0018      0
Ti       0    .5     0  .0055  .0076  .0134  .0036  .0018 -.0001
Si       0 .1828   .25  .0060  .0058  .0071      0  .0022      0
O1       0 .5727   .25  .0111  .0089  .0065      0  .0035      0
O2   .1850 .0658 .4113  .0084  .0105  .0170  .0021  .0025  .0011
O3   .1035 .2892 .1187  .0104  .0084  .0169  .0027  .0059  .0010
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
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample from Cardiff U Mine, Ontario, natural
_database_code_amcsd 0001359
6.607 8.775 7.110 90 114.08 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)
Ca       0 .1687   .75  .0173  .0165  .0566      0 -.0041      0
Ti       0    .5     0  .0202  .0245  .0405  .0049  .0056  .0015
Si       0 .1835   .25  .0171  .0190  .0241      0  .0049      0
O1       0 .5709   .25  .0227  .0218  .0283      0  .0061      0
O2   .1859 .0664 .4094  .0217  .0274  .0316  .0026  .0039 -.0007
O3   .1019 .2904 .1194  .0198  .0257  .0322  .0031  .0079  .0033
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
Hawthorne F C, Groat L A, Raudsepp M, Ball N A, Kimata M, Spike F D, Gaba R,
Halden N M, Lumpkin G R, Ewing R C, Greegor R B, Lytle F W, Ercit T S,
Rossman G R, Wicks F J, Ramik R A, Sherriff B L, Fleet M E, McCammon C A
Download am/vol76/AM76_370.pdf
American Mineralogist 76 (1991) 370-396
Alpha-decay damage in titanite
sample from Cardiff U Mine, Ontario, annealed at 1090 C
_database_code_amcsd 0001360
6.530 8.677 7.048 90 113.91 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)
Ca       0 .1669   .75  .0016  .0001  .0194      0 -.0033      0
Ti       0    .5     0  .0039  .0053  .0144 -.0001  .0018  .0049
Si       0 .1835   .25  .0023  .0010  .0024      0  .0016      0
O1       0 .5725   .25  .0070  .0018  .0001      0  .0000      0
O2   .1877 .0668 .4115  .0007  .0054  .0065 -.0009  .0000  .0010
O3   .1034 .2904 .1186  .0032  .0019  .0059  .0012  .0023  .0015
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Kunz M, Xirouchakis D, Lindsley D H, Hausermann D
Download am/vol81/AM81_1527.pdf
American Mineralogist 81 (1996) 1527-1530
High-pressure phase transition in titanite (CaTiOSiO4)
Sample: at 6.95 GPa
Note: this is a not titanite but instead is a high-pressure polymorph of Ca,
transfomred by pressure acting on titanite
_database_code_amcsd 0001850
6.8912 8.6234 6.4065 90 113.057 90 A2/a
atom    x     y    z Uiso
Ca    .25 .1666    0 .019
Ti     .5     0   .5 .016
Si    .75  .188    0 .014
O1    .75  .061   .5 .011
O2   .922 .0712 .179 .011
O3   .392  .216 .391 .011
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
Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
Download am/vol82/AM82_512.pdf
American Mineralogist 82 (1997) 512-516
Incorporation of rare earth elements in titanite: Stabilization of the A2/a
dimorph by creation of antiphase boundaries
Sample: natural
_database_code_amcsd 0001898
7.0425 8.7155 6.5376 90 113.629 90 A2/a
atom     x      y     z Biso
Ti      .5      0    .5  .75
Ca     .25 .16684     0 1.54
Si     .75  .1828     0  .67
O1     .75  .0744    .5  .88
O2   .9127  .0667 .1834 1.10
O3   .3798  .2105 .3949 1.03
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Titanite
Download hom/titanite.pdf
Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
Download am/vol82/AM82_512.pdf
American Mineralogist 82 (1997) 512-516
Incorporation of rare earth elements in titanite: Stabilization of the A2/a
dimorph by creation of antiphase boundaries
Sample: La-Al
_database_code_amcsd 0001899
7.0348 8.7119 6.5498 90 113.712 90 A2/a
atom     x      y     z  Biso
Ti      .5      0    .5  .693
Ca     .25 .16868     0 1.058
Si     .75 .18262     0  .417
O1     .75  .0698    .5   .69
O2   .9114  .0661 .1853   .77
O3   .3827  .2108 .3970   .68
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
Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
Download am/vol82/AM82_512.pdf
American Mineralogist 82 (1997) 512-516
Incorporation of rare earth elements in titanite: Stabilization of the A2/a
dimorph by creation of antiphase boundaries
Sample: Dy-Al
_database_code_amcsd 0001900
7.0280 8.7025 6.5434 90 113.6813 90 A2/a
atom     x      y     z Biso
Ti      .5      0    .5  .64
Ca     .25 .16922     0 1.01
Si     .75  .1824     0  .58
O1     .75  .0705    .5  .91
O2   .9112  .0663 .1846  .86
O3   .3817  .2107 .3971  .79
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Titanite
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Hughes J M, Bloodaxe E S, Hanchar J M, Foord E E
Download am/vol82/AM82_512.pdf
American Mineralogist 82 (1997) 512-516
Incorporation of rare earth elements in titanite: Stabilization of the A2/a
dimorph by creation of antiphase boundaries
Sample: Dy-Al
_database_code_amcsd 0001901
7.057 8.710 6.555 90 113.84 90 P2_1/a
atom      x      y     z Biso
Ti   .50870  .7526 .2496  .54
Ca    .2451 .91831 .7504  .97
Si    .7497  .9328 .7503  .21
O1    .7487  .8209 .2482  .55
O2    .9106  .8172 .9355  .51
O3    .3830  .9599 .1461  .49
O4    .9113  .3155 .4355  .57
O5    .3819  .4615 .6486  .53
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Titanite
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Angel R J
Download am/vol82/AM82_836.pdf
American Mineralogist 82 (1997) 836-839
Transformation of fivefold-coordinated silicon to octahedral silicon in calcium
silicate, CaSi2O5
_database_code_amcsd 0001930
6.5430 8.3918 6.3416 90 113.175 90 *A2/a
0 .25 .25
atom     x      y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca     .25 .42059   .25  .0084  .0026  .0078      0  .0011      0
SiVI    .5    .25   .75  .0060  .0025  .0072      0  .0017  .0001
SiIV   .75 .43657   .25  .0060  .0026  .0061  .0061      0  .0014
O1     .75  .3090   .75  .0052  .0029  .0093      0  .0022      0
O2   .9142  .3178 .4477  .0080  .0032  .0079  .0002  .0018 -.0001
O3   .3958  .4500 .6531  .0070  .0029  .0062  .0001  .0012 -.0002
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Titanite
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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
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Titanite
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Chrosch J, Colombo M, Malcherek T, Salje E K H, Groat L A, Bismayer U
Download am/vol83/AM83_1083.pdf
American Mineralogist 83 (1998) 1083-1091
Thermal annealing behaviour of radiation damaged titanite
Sample is heated Cardiff titanite, 1123 K for 3 days
_database_code_amcsd 0002030
7.0469 8.6901 6.5372 90 113.944 90 A2/a
atom    x     y    z occ Uiso
Ti     .5     0   .5 .74 .021
Al     .5     0   .5 .26 .021
Ca    .25 .1669    0     .033
Si    .75  .181    0     .018
O1    .75  .066   .5     .025
O2   .909  .062 .193     .019
O3   .367  .291 .350     .018
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Titanite
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Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 1 atm
_database_code_amcsd 0002101
6.5430 8.3918 6.3416 90 113.175 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25 .42059   .25
SiVI    .5    .25   .75
SiIV   .75 .43657   .25
O1     .75  .3090   .75
O2   .9142  .3178 .4477
O3   .3958  .4500 .6531
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Titanite
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Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 1.0 GPa
_database_code_amcsd 0002102
6.5297 8.3823 6.3227 90 113.087 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4202   .25
SiVI    .5    .25   .75
SiIV   .75  .4361   .25
O1     .75  .3098   .75
O2   .9201  .3184 .4481
O3   .3985  .4497 .6547
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Titanite
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Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 2.6 GPa
_database_code_amcsd 0002103
6.5096 8.3636 6.2954 90 112.960 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4197   .25
SiVI    .5    .25   .75
SiIV   .75  .4378   .25
O1     .75  .3108   .75
O2    .915  .3178 .4461
O3    .408  .4510  .655
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Titanite
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Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 4.4 GPa
_database_code_amcsd 0002104
6.4850 8.3431 6.2653 90 112.784 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4194   .25
SiVI    .5    .25   .75
SiIV   .75  .4378   .25
O1     .75  .3115   .75
O2    .928  .3191 .4475
O3    .396  .4507 .6514
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Titanite
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Angel R J, Kunz M, Miletich R, Woodland A B, Koch M, Knoche R L
Download am/vol84/AM84_282.pdf
American Mineralogist 84 (1999) 282-287
Effect of isovalent Si,Ti substitution on the bulk moduli of Ca(Ti1-xSix)SiO5
titanites
P = 5.8 GPa
_database_code_amcsd 0002105
6.4699 8.3294 6.2444 90 112.688 90 *A2/a
0 .25 .25
atom     x      y     z
Ca     .25  .4191   .25
SiVI    .5    .25   .75
SiIV   .75  .4369   .25
O1     .75  .3098   .75
O2    .916  .3194 .4446
O3    .393  .4497 .6487
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Titanite
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Troitzsch U, Ellis D J
Download am/vol84/AM84_1162.pdf
American Mineralogist 84 (1999) 1162-1169
The synthesis and crystal structure of CaAlFSiO4, the Al-F analog of titanite
_database_code_amcsd 0002273
6.9149 8.5064 6.4384 90 114.684 90 A2/a
atom     x     y     z Biso
Ca     .25 .1637     0 1.50
Al      .5     0    .5 1.75
Si     .75 .1860     0 1.21
F1     .75 .0709    .5 1.15
O2   .9031 .0667 .1904 0.80
O3   .3887 .2011 .4031 0.79
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Titanite
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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
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Titanite
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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
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Titanite
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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
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Titanite
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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
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Titanite
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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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
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Titanite
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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
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Titanite
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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
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Titanite
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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
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Titanite
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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
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Titanite
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Kunz M, Arlt T, Stolz J
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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
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Titanite
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Liferovich R P, Mitchell R H
Download cm/vol43/CM43_795.pdf
The Canadian Mineralogist 43 (2005) 795-812
Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite
from Khibina, Russia, and crystal-structure data for synthetic analogues
Locality: Khibina, Russia
_database_code_amcsd 0006018
7.1136 8.7724 6.5987 90 113.581 90 A2/a
atom    x     y     z occ Biso
CaX   .25 .1680     0     1.65
TiY    .5     0    .5 .76  .79
ZrY    .5     0    .5 .24  .79
Si    .75 .1808     0      .30
O1    .75 .0706    .5      .84
O2  .9099 .0678 .1760      .84
O3  .3799 .2170 .3920      .84
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Titanite
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Liferovich R P, Mitchell R H
Download cm/vol43/CM43_795.pdf
The Canadian Mineralogist 43 (2005) 795-812
Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite
from Khibina, Russia, and crystal-structure data for synthetic analogues
Locality: Khibina, Russia
_database_code_amcsd 0006019
7.1276 8.7541 6.6031 90 113.847 90 A2/a
atom    x     y     z occ Biso
CaX   .25 .1689     0 .85 1.48
NaX   .25 .1689     0 .14 1.48
TiY    .5     0    .5 .70  .94
NbY    .5     0    .5 .15  .94
ZrY    .5     0    .5 .15  .94
Si    .75 .1820     0      .48
O1    .75 .0669    .5      .72
O2  .9108 .0703 .1802      .72
O3  .3810 .2150 .3987      .72
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Titanite
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Liferovich R P, Mitchell R H
Download cm/vol44/CM44_1089.pdf
The Canadian Mineralogist 44 (2006) 1089-1097
Solid solutions of niobium in synthetic titanite
Sample: NaNb1
_database_code_amcsd 0006098
7.0815 8.7175 6.5750 90 113.853 90 A2/a
atom     x     y     z occ Biso
CaX    .25 .1685     0  .9 1.01
NaX    .25 .1685     0  .1 1.01
TiY     .5     0    .5  .9  .52
NbY     .5     0    .5  .1  .52
Si     .75 .1815     0      .36
O1     .75 .0705    .5      .55
O2   .9102 .0671 .1812      .55
O3   .3828 .2137 .4001      .55
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Titanite
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Liferovich R P, Mitchell R H
Download cm/vol44/CM44_1089.pdf
The Canadian Mineralogist 44 (2006) 1089-1097
Solid solutions of niobium in synthetic titanite
Sample: NaNb2
_database_code_amcsd 0006099
7.0952 8.7172 6.5824 90 113.982 90 A2/a
atom     x     y     z occ Biso
CaX    .25 .1691     0  .8  .65
NaX    .25 .1691     0  .2  .65
TiY     .5     0    .5  .8  .78
NbY     .5     0    .5  .2  .78
Si     .75 .1800     0      .22
O1     .75 .0658    .5      .39
O2   .9112 .0682 .1816      .39
O3   .3849 .2152 .4048      .39
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Titanite
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Liferovich R P, Mitchell R H
Download cm/vol44/CM44_1089.pdf
The Canadian Mineralogist 44 (2006) 1089-1097
Solid solutions of niobium in synthetic titanite
Sample: AlNb1
_database_code_amcsd 0006100
7.0571 8.7169 6.5630 90 113.756 90 A2/a
atom     x     y     z occ Biso
CaX    .25 .1693     0     1.38
TiY     .5     0    .5  .8  .68
AlY     .5     0    .5  .1  .68
NbY     .5     0    .5  .1  .68
Si     .75 .1810     0      .51
O1     .75 .0709    .5      .83
O2   .9073 .0656 .1796      .83
O3   .3833 .2126 .4014      .83
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Titanite
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Liferovich R P, Mitchell R H
Download cm/vol44/CM44_1089.pdf
The Canadian Mineralogist 44 (2006) 1089-1097
Solid solutions of niobium in synthetic titanite
Sample: AlNb2
_database_code_amcsd 0006101
7.0594 8.7188 6.5651 90 113.747 90 A2/a
atom     x     y     z occ Biso
CaX    .25 .1697     0     1.42
TiY     .5     0    .5  .6  .76
AlY     .5     0    .5  .2  .76
NbY     .5     0    .5  .2  .76
Si     .75 .1809     0      .42
O1     .75 .0683    .5      .77
O2   .9085 .0660 .1807      .77
O3   .3862 .2123 .4050      .77
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Titanite
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Oberti R, Smith D C, Rossi G, Caucia F
 
European Journal of Mineralogy 3 (1991) 777-792
The crystal-chemistry of high-aluminium titanites
Locality: Tyrol, Austria
_database_code_amcsd 0006425
7.057 8.707 6.555 90 113.81 90 P2_1/a
atom      x     y     z  occ Biso
Ca    .2431 .9179 .7512       .83
Tioct .5120 .7535 .2496 .975  .34
Aloct .5120 .7535 .2496 .003  .34
Feoct .5120 .7535 .2496 .014  .34
Si    .7487 .9326 .7493 .982  .21
O1    .7497 .8214 .2495       .44
O2    .9099 .8165 .9342       .43
O3    .3825 .9614 .1474       .35
O4    .9114 .3164 .4360       .42
O5    .3806 .4604 .6471       .36
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Titanite
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Oberti R, Smith D C, Rossi G, Caucia F
 
European Journal of Mineralogy 3 (1991) 777-792
The crystal-chemistry of high-aluminium titanites
Sample: D167
Note: y-coord of Ca altered to reproduce published bond lengths
Locality: Liset, Norway
_database_code_amcsd 0006426
7.049 8.653 6.527 90 114.12 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1667     0 .996 1.16
Tioct    .5     0    .5 .714 1.01
Aloct    .5     0    .5 .282 1.01
Feoct    .5     0    .5 .011 1.01
Si      .75 .1836     0 .992  .36
O1      .75 .0710    .5       .57
O2    .9098 .0666 .1877       .61
O3    .3825 .2094 .3980       .54
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Titanite
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Oberti R, Smith D C, Rossi G, Caucia F
 
European Journal of Mineralogy 3 (1991) 777-792
The crystal-chemistry of high-aluminium titanites
Sample: K52
Locality: Liset, Norway
_database_code_amcsd 0006427
7.045 8.647 6.522 90 114.21 90 A2/a
atom     x     y     z  occ Biso
Ca     .25 .1665     0 .984 1.17
Si     .75 .1838     0       .37
Tioct   .5     0    .5 .661 1.02
Aloct   .5     0    .5 .322 1.02
Feoct   .5     0    .5 .014 1.02
O1     .75 .0709    .5       .66
O2   .9096 .0666 .1883       .63
O3   .3828 .2091 .3982       .55
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Titanite
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Oberti R, Smith D C, Rossi G, Caucia F
 
European Journal of Mineralogy 3 (1991) 777-792
The crystal-chemistry of high-aluminium titanites
Sample: TK22
Locality: Broken Hill, Australia
_database_code_amcsd 0006428
7.043 8.637 6.514 90 114.25 90 A2/a
atom     x     y     z  occ Biso
Ca     .25 .1662     0 .986 1.15
Tioct   .5     0    .5 .605  .94
Aloct   .5     0    .5 .349  .94
Feoct   .5     0    .5 .023  .94
Si     .75 .1841     0       .37
O1     .75 .0713    .5       .65
O2   .9097 .0667 .1885       .64
O3   .3833 .2088 .3985       .55
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Titanite
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Oberti R, Smith D C, Rossi G, Caucia F
 
European Journal of Mineralogy 3 (1991) 777-792
The crystal-chemistry of high-aluminium titanites
Sample: HEL697
Locality: Sierra de los Filabres, Spain
_database_code_amcsd 0006429
7.038 8.635 6.514 90 114.24 90 A2/a
atom     x     y     z  occ Biso
Ca     .25 .1665     0      1.15
Si     .75 .1840     0 .988  .41
Tioct   .5     0    .5 .636 1.00
Aloct   .5     0    .5 .363 1.00
Feoct   .5     0    .5 .013 1.00
O1     .75 .0709    .5       .66
O2   .9095 .0665 .1888       .66
O3   .3831 .2086 .3981       .59
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF09
_database_code_amcsd 0006799
7.0541 8.6925 6.5445 90 113.903 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1666     0      1.94
Aloct    .5     0    .5 .099 1.98
Tioct    .5     0    .5 .901 1.98
Si      .75 .1846     0      1.62
O1      .75 .0666    .5 .901  .65
F1      .75 .0666    .5 .099  .65
O2    .9070 .0670 .1832       .65
O3    .3842 .2086 .4001       .65
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF18
_database_code_amcsd 0006800
7.0511 8.6722 6.5325 90 114.026 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1659     0      1.77
Aloc     .5     0    .5 .182 1.64
Tioct    .5     0    .5 .818 1.64
Si      .75 .1833     0       .93
O1      .75 .0689    .5 .818  .09
F1      .75 .0689    .5 .182  .09
O2    .9096 .0664 .1849       .09
O3    .3853 .2088 .3989       .09
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF29
_database_code_amcsd 0006801
7.0462 8.6529 6.5231 90 114.143 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1652     0      1.85
Aloct    .5     0    .5 .291 1.75
Tioct    .5     0    .5 .709 1.75
Si      .75 .1834     0      1.59
O1      .75 .0674    .5 .709  .49
F1      .75 .0674    .5 .291  .49
O2    .9071 .0669 .1852       .49
O3    .3821 .2103 .3993       .49
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF37
_database_code_amcsd 0006802
7.0368 8.6360 6.5135 90 114.232 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1651     0      1.28
Aloct    .5     0    .5 .372 1.59
Tioct    .5     0    .5 .628 1.59
Si      .75 .1837     0       .83
O1      .75 .0698    .5 .628  .38
F1      .75 .0698    .5 .372  .38
O2    .9030 .0654 .1850       .38
O3    .3796 .2083 .3948       .38
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF49
_database_code_amcsd 0006803
7.0229 8.6130 6.5023 90 114.344 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1639     0      1.64
Aloct    .5     0    .5 .489 1.52
Tioct    .5     0    .5 .511 1.52
Si      .75 .1848     0      1.19
O1      .75 .0674    .5 .511  .50
F1      .75 .0674    .5 .489  .50
O2    .9052 .0673 .1885       .50
O3    .3838 .2057 .4017       .50
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF67
_database_code_amcsd 0006804
6.9904 8.5759 6.4798 90 114.480 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1632     0      1.66
Aloct    .5     0    .5 .672 1.70
Tioct    .5     0    .5 .328 1.70
Si      .75 .1856     0      1.22
O1      .75 .0684    .5 .328  .81
F1      .75 .0684    .5 .672  .81
O2    .9036 .0650 .1893       .81
O3    .3850 .2049 .4045       .81
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF82
_database_code_amcsd 0006805
6.9580 8.5445 6.4612 90 114.585 90 A2/a
atom      x     y     z  occ Biso
Ca      .25 .1623     0      1.87
Aloct    .5     0    .5 .819 2.20
Tioct    .5     0    .5 .181 2.20
Si      .75 .1865     0      1.45
O1      .75 .0698    .5 .181  .95
F1      .75 .0698    .5 .819  .95
O2    .9028 .0624 .1901       .95
O3    .3845 .2028 .4049       .95
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Titanite
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Troitzsch U, Ellis D J, Thompson J, Fitz-Gerald J
 
European Journal of Mineralogy 11 (1999) 955-965
Crystal structural changes in titanite along the join TiO-AlF
Sample: AlF100
_database_code_amcsd 0006806
6.9157 8.5076 6.4391 90 114.683 90 A2/a
atom      x     y     z Biso
Ca      .25 .1642     0 1.34
Aloct    .5     0    .5 1.40
Si      .75 .1867     0 1.03
F1      .75 .0694    .5  .56
O2    .9048 .0662 .1877  .56
O3    .3898 .2020 .4054  .56
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Titanite
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Ghose S, Ito Y, Hatch D M
 
Physics and Chemistry of Minerals 17 (1991) 591-603
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
I. A high temperature X-ray diffraction study of the order parameter
and transition mechanism
Sample: T = 294 K
_database_code_amcsd 0007503
7.0722 8.7302 6.5672 90 113.840 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2)  B(1,3)  B(2,3)
Ca   .2421 .4185 .2511 .01135 .00196 .00375      0 -.00030  .00005
Ti   .5137 .2540 .7496 .00574 .00194 .00246 .00034  .00073 -.00034
Si   .7483 .4327 .2491 .00282 .00087 .00102 .00015  .00034  .00032
O1   .7494 .3219 .7491 .00337 .00241 .00554 .00023  .00183  .00011
O2A  .9097 .3161 .4332 .00602 .00293 .00239 .00054  .00083  .00032
O2B  .0881 .1849 .0644 .00561 .00298 .00300 .00028  .00090  .00025
O3A  .3829 .4609 .6456 .00569 .00155 .00496 .00087  .00197  .00097
O3B  .6191 .0399 .8532 .00541 .00156 .00670 .00076  .00274  .00138
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Titanite
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Ghose S, Ito Y, Hatch D M
 
Physics and Chemistry of Minerals 17 (1991) 591-603
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
I. A high temperature X-ray diffraction study of the order parameter
and transition mechanism
Sample: T = 350 K
_database_code_amcsd 0007504
7.0746 8.7373 6.5723 90 113.811 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .2429 .4186 .2513 .01219 .00193 .00499  .00019 -.00037  .00006
Ti   .5127 .2536 .7496 .00429 .00183 .00343  .00028  .00101  .00004
Si   .7485 .4327 .2491 .00282 .00095 .00223 -.00004  .00068 -.00002
O1   .7488 .3213 .7491 .00378 .00231 .00835  .00041  .00300  .00024
O2A  .9103 .3159 .4343 .00646 .00299 .00298  .00018  .00082 -.00007
O2B  .0881 .1848 .0641 .00656 .00290 .00376  .00040  .00167  .00020
O3A  .3829 .4610 .6463 .00585 .00208 .00637  .00099  .00301  .00122
O3B  .6187 .0399 .8527 .00537 .00188 .00610  .00096  .00256  .00082
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Titanite
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Ghose S, Ito Y, Hatch D M
 
Physics and Chemistry of Minerals 17 (1991) 591-603
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
I. A high temperature X-ray diffraction study of the order parameter
and transition mechanism
Sample: T = 400 K
_database_code_amcsd 0007505
7.0730 8.7374 6.5716 90 113.804 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .2438 .4187 .2511 .01300 .00227 .00657 -.00017 -.00039 -.00045
Ti   .5114 .2533 .7497 .00599 .00236 .00386  .00040  .00106 -.00036
Si   .7488 .4327 .2493 .00270 .00083 .00271  .00019  .00051  .00022
O1   .7487 .3213 .7481 .00388 .00250 .00942 -.00012  .00322  .00015
O2A  .9102 .3160 .4346 .00733 .00337 .00252  .00034  .00030 -.00014
O2B  .0879 .1848 .0639 .00665 .00320 .00518  .00019  .00201  .00035
O3A  .3829 .4606 .6466 .00648 .00238 .00663  .00066  .00288  .00076
O3B  .6184 .0395 .8524 .00662 .00197 .00611  .00091  .00301  .00074
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Titanite
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Ghose S, Ito Y, Hatch D M
 
Physics and Chemistry of Minerals 17 (1991) 591-603
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
I. A high temperature X-ray diffraction study of the order parameter
and transition mechanism
Sample: T = 430 K
_database_code_amcsd 0007506
7.0715 8.7365 6.5717 90 113.788 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .2459 .4187 .2515 .01387 .00198 .00527  .00017 -.00076 -.00030
Ti   .5096 .2530 .7497 .00618 .00206 .00364  .00058  .00115 -.00003
Si   .7481 .4328 .2489 .00288 .00113 .00222 -.00013  .00063 -.00025
O1   .7490 .3207 .7488 .00382 .00252 .00929 -.00056  .00314 -.00068
O2A  .9102 .3160 .4342 .00698 .00307 .00455  .00006  .00070 -.00055
O2B  .0885 .1839 .0642 .00760 .00339 .00354  .00074  .00156  .00113
O3A  .3832 .4603 .6468 .00631 .00231 .00741  .00115  .00351  .00149
O3B  .6183 .0398 .8528 .00615 .00208 .00494  .00045  .00226 -.00023
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Titanite
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Ghose S, Ito Y, Hatch D M
 
Physics and Chemistry of Minerals 17 (1991) 591-603
Paraelectric-antiferroelectric phase transition in titanite, CaTiSiO5
I. A high temperature X-ray diffraction study of the order parameter
and transition mechanism
Sample: T = 440 K
_database_code_amcsd 0007507
7.0701 8.7405 6.5747 90 113.773 90 P2_1/a
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Ca   .2468 .4187 .2535 .01501 .00223 .00500  .00168 -.00057 -.00003
Ti   .5061 .2511 .7509 .00715 .00242 .00381  .00097  .00105  .00002
Si   .7504 .4326 .2491 .00345 .00131 .00223 -.00185  .00074 -.00031
O1   .7467 .3204 .7450 .00499 .00263 .01049 -.00106  .00413 -.00158
O2A  .9118 .3175 .4351 .00715 .00352 .00437  .00024  .00058 -.00097
O2B  .0901 .1849 .0660 .00753 .00353 .00626  .00119  .00257  .00203
O3A  .3816 .4591 .6458 .00606 .00297 .00698  .00035  .00305  .00018
O3B  .6170 .0385 .8517 .00733 .00158 .00533  .00138  .00269  .00124
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