American Mineralogist Crystal Structure Database

4 matching records for this search.

Zirconolite
Download hom/zirconolite.pdf
Mazzi F, Munno R
Download am/vol68/AM68_262.pdf
American Mineralogist 68 (1983) 262-276
Calciobetafite (new mineral of the pyrochlore group) and related minerals from
Campi Flegrei, Italy; crystal structures of polymignyte and zirkelite:
comparison with pyrochlore and zirconolite
Note: polytype zirconolite-3O
Locality: Campi Flegrei, Italy
_database_code_amcsd 0000892
10.148 14.147 7.278 90 90 90 Acam
atom      x      y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1     .75 .11594   .25 .529      0.0014 0.0009 0.0029      0 0.0002      0
Na1     .75 .11594   .25 .045      0.0014 0.0009 0.0029      0 0.0002      0
Th1     .75 .11594   .25 .017      0.0014 0.0009 0.0029      0 0.0002      0
Ce1     .75 .11594   .25 .409      0.0014 0.0009 0.0029      0 0.0002      0
Zr1  .01505 .23319    .5           0.0013 0.0005 0.0033 -.0001      0      0
Ti1       0      0     0 .517      0.0015 0.0009 0.0049 -.0001      0      0
Nb1       0      0     0 .469      0.0015 0.0009 0.0049 -.0001      0      0
Ta1       0      0     0 .014      0.0015 0.0009 0.0049 -.0001      0      0
Ti2     .25 .13323   .25 .878      0.0013 0.0008 0.0026      0 0.0002      0
Nb2     .25 .13323   .25 .119      0.0013 0.0008 0.0026      0 0.0002      0
Ta2     .25 .13323   .25 .003      0.0013 0.0008 0.0026      0 0.0002      0
Fe1       0      0 .4306 .462      0.0051 0.0016 0.0120 0.0021      0      0
Fe2    .039   .015    .5 .029  0.3
O1    .1259  .0333 .1903           0.0016 0.0011 0.0063 0.0002 -.0011 -.0001
O2    .1197  .2331 .2104           0.0017 0.0009 0.0064 0.0005 -.0004 0.0003
O3   -.1007  .1089    .5           0.0021 0.0008 0.0066 -.0002      0      0
O4   -.0904  .1295     0           0.0025 0.0009 0.0039 -.0002      0      0
O5    .1799  .1396    .5           0.0024 0.0016 0.0027 0.0006      0      0
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Zirconolite
Download hom/zirconolite.pdf
Whittle K R, Hyatt N C, Smith K L, Margiolaki I,
Berry F J, Knight K S, Lumpkin G R
 
American Mineralogist 97 (2012) 291-298
Combined neutron and X-ray diffraction determination
of disorder in doped zirconolite-2M
Note: CaZrTi2O7
Locality: synthetic
_database_code_amcsd 0020827
12.443024 7.272901 11.380867 90 100.56430 90 C2/c
atom      x      y      z occ   Uiso
Ca   .37324 .12636 .49585     .00447
Zr   .12310 .12211 .97463     .02187
Ti1  .24953 .12344 .74674     .00346
Ti2  .46960 .05336 .25244  .5  .0027
Ti3      .0 .12640    .25     .00302
O1   .30569 .12679 .27877      .0226
O2   .47061 .13387 .10057      .0154
O3   .20838 .08524 .57122      .0161
O4   .39869 .16114 .72062      .0174
O5   .70759 .17321 .58342      .0208
O6   .00327 .12171 .41889      .0172
O7   .11190 .05400 .79053      .0213
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Zirconolite
Download hom/zirconolite.pdf
Grey I E, Mumme W G, Ness T J, Roth R S, Smith K L
 
Journal of Solid State Chemistry 174 (2003) 285-295
Structural relations between weberite and zirconolite polytypes - refinements
of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7
Locality: synthetic
Sample: T = 123 K
Note: polytype Zirconolite-3T
_database_code_amcsd 0014037
7.228 7.228 16.805 90 90 120 P3_121
atom      x     y      z  occ  Uiso
CaM1  .8325     0    1/3 .840 .0071
ThM1  .8325     0    1/3 .040 .0071
ZrM1  .8325     0    1/3  .12 .0071
CaM2  .3342     0    1/3 .618 .0096
ThM2  .3342     0    1/3 .262 .0096
ZrM2  .3342     0    1/3  .12 .0096
ZrM3  .1647 .6633 .01782  .96 .0071
CaM3  .1647 .6633 .01782  .04 .0071
TiM4  .3291     0    5/6  .44 .0063
AlM4  .3291     0    5/6  .44 .0063
ZrM4  .3291     0    5/6  .12 .0063
TiM5  .9217  .050  .8319  .26  .016
ZrM5  .9217  .050  .8319  .06  .016
AlM5'  .917  .110   .833  .18  .016
TiM6  .4995 .3323 .16426  .82 .0085
AlM6  .4995 .3323 .16426  .08 .0085
ZrM6  .4995 .3323 .16426  .10 .0085
O1     .600  .629  .1450       .019
O2     .007  .828  .0669       .012
O3     .526  .305  .0469       .007
O4     .192  .218  .1458       .012
O5     .525  .889  .0546       .009
O6     .939  .309  .0548       .008
O7     .211  .616  .1395       .015
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View JMOL 3-D Structure (permalink)
 
Zirconolite
Download hom/zirconolite.pdf
Rossell H J
 
Nature 283 (1980) 282-283
Zirconolite - a fluorite-related superstructure
Locality: Synthetic
Note polytype Zirconolite-2M
_database_code_amcsd 0014676
12.4458 7.2734 11.3942 90 100.533 90 C2/c
atom      x     y      z occ
CaM1  .3718 .1245  .4952
ZrM2  .1225 .1222 -.0258 .93
TiM2  .1225 .1222 -.0258 .07
TiM3  .2498 .1223  .7465
TiM4     .5  .055    .25 .86
ZrM4     .5  .055    .25 .14
TiM5      0  .127    .25
O1     .310  .133   .275
O2     .470  .146   .102
O3     .197  .083   .573
O4     .403  .174   .719
O5     .702  .169   .590
O6    -.001  .111   .414
O7     .119  .055   .788
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Download CIF data (View Text File)
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 4
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