|
Ca.721Nd.494Zr.772Ti1.997O7 |
| |
Coelho A A, Cheary R W, Smith K L |
| |
Journal of Solid State Chemistry 129 (1997) 346-359 |
|
Analysis and structural determination of Nd-substituted zirconolite-4M |
|
Locality: synthetic |
|
_database_code_amcsd 0013921 |
|
12.522 7.222 22.987 90 84.791 90 C2/c |
|
atom x y z occ |
|
CaP1 0 .1246 .25 .41 |
|
NdP1 0 .1246 .25 .09 |
|
CaP2 .7529 .8734 .2508 .69 |
|
NdP2 .7529 .8734 .2508 .30 |
|
ZrP 0 .6287 .25 .26 |
|
TiP 0 .6287 .25 .24 |
|
NdZ .8751 .3777 .4931 .61 |
|
CaZ .8751 .3777 .4931 .38 |
|
Zr .8738 .8765 .4989 .92 |
|
Ti .8738 .8765 .4989 .08 |
|
Ti11 .0640 .8842 .3786 .82 |
|
Zr11 .0640 .8842 .3786 .18 |
|
Ti12 .7838 .1359 .3797 .40 |
|
Zr12 .7838 .1359 .3797 .10 |
|
Ti11a .4390 .1158 .6286 .82 |
|
Zr11a .4390 .1158 .6286 .18 |
|
Ti12a .1588 .8641 .6297 .40 |
|
Zr12a .1588 .8641 .6297 .10 |
|
Ti3 .8032 .6244 .3764 |
|
O11 .0083 .1210 .3625 |
|
O12 .8040 .1126 .4539 |
|
O13 .0619 .9067 .4596 |
|
O14 .9059 .4240 .3934 |
|
O15 .0639 .8350 .2901 |
|
O16 .7592 .6164 .4587 |
|
O17 .9095 .8180 .3890 |
|
O11a .3833 .8790 .6125 |
|
O12a .1790 .8874 .7039 |
|
O13a .4369 .0933 .7096 |
|
O14a .2809 .5760 .6434 |
|
O15a .4389 .1650 .5401 |
|
O16a .1342 .3836 .7087 |
|
O17a .2845 .1820 .6390 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca2Ta2O7 |
| |
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 |
|
Sample: T = 123 K, 3T weberite-type structure |
|
_database_code_amcsd 0014035 |
|
7.356 7.356 18.116 90 90 120 P3_121 |
|
atom x y z occ Uiso |
|
CaM1 .8412 0 1/3 .970 .0080 |
|
NdM1 .8412 0 1/3 .030 .0080 |
|
TaM2 .31000 0 1/3 .0052 |
|
CaM3 .1594 .6475 .0038 .968 .0111 |
|
NdM3 .1594 .6475 .0038 .032 .0111 |
|
TaM4 .32910 0 5/6 .92 .0049 |
|
ZrM4 .32910 0 5/6 .06 .0049 |
|
NdM4 .32910 0 5/6 .02 .0049 |
|
CaM5 .8333 0 5/6 .0115 |
|
TaM6 .5019 .33232 .16285 .93 .0042 |
|
ZrM6 .5019 .33232 .16285 .05 .0042 |
|
NdM6 .5019 .33232 .16285 .02 .0042 |
|
O1 .557 .606 .1994 .015 |
|
O2 .957 .802 .0484 .012 |
|
O3 .547 .406 .0574 .011 |
|
O4 .201 .223 .1488 .016 |
|
O5 .542 .789 .0646 .014 |
|
O6 .963 .312 .0572 .010 |
|
O7 .198 .634 .1519 .013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca2Ta2O7 |
| |
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 |
|
Sample: T = 295 K, 4M weberite-type structure |
|
_database_code_amcsd 0014036 |
|
12.761 7.358 24.565 90 100.17 90 C2 |
|
atom x y z occ Uiso |
|
Ca1 0 0 0 .0027 |
|
Ta1 0 .483 0 .0023 |
|
Ca11 .2565 .267 .0067 .958 .006 |
|
NdCa11 .2565 .267 .0067 .042 .006 |
|
Ta2 .1261 .753 .12174 .946 .0038 |
|
ZrTa2 .1261 .753 .12174 .054 .0038 |
|
Ca2 .1293 .269 .1287 .021 |
|
Ta21 .3776 .007 .12772 .974 .0050 |
|
ZrTa21 .3776 .007 .12772 .026 .0050 |
|
Ta22 .3801 .510 .12553 .976 .0048 |
|
ZrTa22 .3801 .510 .12553 .024 .0048 |
|
Ca3 .2585 .5071 .2472 .918 .006 |
|
NdCa3 .2585 .5071 .2472 .082 .006 |
|
Ta3 .2395 .017 .24980 .0064 |
|
Ca31 .0097 .255 .2549 .0021 |
|
Ca32 .0084 .745 .2504 .015 |
|
Ta4 .1283 .505 .37414 .958 .0046 |
|
ZrTa4 .1283 .505 .37414 .042 .0046 |
|
Ca4 .1278 .005 .3801 .876 .0086 |
|
NdCa4 .1278 .005 .3801 .124 .0086 |
|
Ta41 .3790 .256 .37435 .0044 |
|
Ta42 .3770 .754 .37134 .851 .0044 |
|
ZrTa42 .3770 .754 .37134 .149 .0044 |
|
Ca5 0 .512 .5 .024 |
|
Ta5 0 .011 .5 .0034 |
|
Ca51 .2483 .258 .4985 .924 .008 |
|
NdCa51 .2483 .258 .4985 .076 .008 |
|
O1 .640 .996 .4566 .013 |
|
O2 .415 .484 .2068 .008 |
|
O3 .392 .010 .0481 .010 |
|
O4 .137 .008 .4681 .011 |
|
O5 .366 .016 .2062 .009 |
|
O6 .125 .996 .2898 .012 |
|
O7 .736 .798 .3877 .018 |
|
O8 .171 .235 .2136 .013 |
|
O9 .332 .196 .2967 .011 |
|
O10 .086 .696 .0437 .018 |
|
O11 .431 .304 .4545 .008 |
|
O12 .590 .801 .0371 .006 |
|
O13 .526 .801 .3588 .013 |
|
O14 .855 .501 .3977 .016 |
|
O15 .731 .427 .1022 .017 |
|
O16 .823 .757 .1146 .013 |
|
O17 .827 .307 .2915 .008 |
|
O18 .731 .058 .1369 .008 |
|
O19 .934 .258 .1374 .012 |
|
O20 .734 .206 .3879 .013 |
|
O21 .435 .705 .4510 .019 |
|
O22 .898 .002 .3497 .016 |
|
O23 .672 .321 .2024 .008 |
|
O24 .121 .504 .2931 .010 |
|
O25 .838 .033 .0437 .015 |
|
O26 .525 .095 .1491 .012 |
|
O27 .525 .207 .3628 .013 |
|
O28 .524 .458 .1111 .013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Zirconolite |
 |
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca3Zr2FeAlSiO12 |
| |
Whittle K R, Lumpkin G R, Berry F J, Oates G, Smith K L, Yudintsev S, Zaluzec N J |
| |
Journal of Solid State Chemistry 180 (2007) 785-791 |
|
The structure and ordering of zirconium and hafnium containing garnets studied by electron channelling, |
|
neutron diffraction and Mossbauer spectroscopy |
|
Locality: synthetic |
|
_database_code_amcsd 0014050 |
|
12.5122 12.5122 12.5122 90 90 90 Ia3d |
|
atom x y z occ Uiso |
|
Ca .125 0 .25 .0070 |
|
Zr 0 0 0 .0052 |
|
Al .375 0 .25 .35 .0107 |
|
Fe .375 0 .25 .31 .0107 |
|
Si .375 0 .25 .31 .0107 |
|
O -.03445 .05101 .15499 .0103 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca3Zr2Fe1.5Al0.5SiO12 |
| |
Whittle K R, Lumpkin G R, Berry F J, Oates G, Smith K L, Yudintsev S, Zaluzec N J |
| |
Journal of Solid State Chemistry 180 (2007) 785-791 |
|
The structure and ordering of zirconium and hafnium containing garnets studied by electron channelling, |
|
neutron diffraction and Mossbauer spectroscopy |
|
Locality: synthetic |
|
_database_code_amcsd 0014051 |
|
12.5844 12.5844 12.5844 90 90 90 Ia3d |
|
atom x y z occ Uiso |
|
Ca .125 0 .25 .0063 |
|
Zr 0 0 0 .0058 |
|
Al .375 0 .25 .16 .0051 |
|
Fe .375 0 .25 .48 .0051 |
|
Si .375 0 .25 .27 .0051 |
|
O -.03362 .05142 .15450 .0104 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kerimasite |
| |
Whittle K R, Lumpkin G R, Berry F J, Oates G, Smith K L, Yudintsev S, Zaluzec N J |
| |
Journal of Solid State Chemistry 180 (2007) 785-791 |
|
The structure and ordering of zirconium and hafnium containing garnets studied |
|
by electron channelling, neutron diffraction and Mossbauer spectroscopy |
|
Locality: synthetic |
|
_database_code_amcsd 0014052 |
|
12.6164 12.6164 12.6164 90 90 90 Ia3d |
|
atom x y z occ Uiso |
|
Ca .125 0 .25 .0083 |
|
Zr 0 0 0 .0063 |
|
Fe .375 0 .25 .65 .0057 |
|
Si .375 0 .25 .31 .0057 |
|
O -.03318 .05152 .15365 .0127 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca3Hf2FeAlSiO12 |
| |
Whittle K R, Lumpkin G R, Berry F J, Oates G, Smith K L, Yudintsev S, Zaluzec N J |
| |
Journal of Solid State Chemistry 180 (2007) 785-791 |
|
The structure and ordering of zirconium and hafnium containing garnets studied by electron channelling, |
|
neutron diffraction and Mossbauer spectroscopy |
|
Locality: synthetic |
|
_database_code_amcsd 0014053 |
|
12.5145 12.5145 12.5145 90 90 90 Ia3d |
|
atom x y z occ Uiso |
|
Ca .125 0 .25 .0096 |
|
Hf 0 0 0 .0045 |
|
Al .375 0 .25 .41 .0056 |
|
Fe .375 0 .25 .33 .0056 |
|
Si .375 0 .25 .33 .0056 |
|
O -.03452 .05045 .15437 .0115 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca3Hf2Fe2SiO12 |
| |
Whittle K R, Lumpkin G R, Berry F J, Oates G, Smith K L, Yudintsev S, Zaluzec N J |
| |
Journal of Solid State Chemistry 180 (2007) 785-791 |
|
The structure and ordering of zirconium and hafnium containing garnets studied by electron channelling, |
|
neutron diffraction and Mossbauer spectroscopy |
|
Locality: synthetic |
|
_database_code_amcsd 0014054 |
|
12.5898 12.5898 12.5898 90 90 90 Ia3d |
|
atom x y z occ Uiso |
|
Ca .125 0 .25 .0085 |
|
Hf 0 0 0 .0042 |
|
Fe .375 0 .25 .72 .0063 |
|
Si .375 0 .25 .33 .0063 |
|
O -.03312 .05113 .15357 .0133 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kerimasite |
| |
Whittle K R, Lumpkin G R, Berry F J, Oates G, Smith K L, Yudintsev S, Zaluzec N J |
| |
Journal of Solid State Chemistry 180 (2007) 785-791 |
|
The structure and ordering of zirconium and hafnium containing garnets studied by |
|
electron channelling, neutron diffraction and Mossbauer spectroscopy |
|
Locality: synthetic |
|
_database_code_amcsd 0014052 |
|
12.6164 12.6164 12.6164 90 90 90 Ia3d |
|
atom x y z occ Uiso |
|
Ca .125 0 .25 .0083 |
|
Zr 0 0 0 .0063 |
|
Fe .375 0 .25 .65 .0057 |
|
Si .375 0 .25 .31 .0057 |
|
O -.03318 .05152 .15365 .0127 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
