|
Lithiowodginite |
 |
Santoro A, Roth R S, Minor D |
 |
Acta Crystallographica B33 (1977) 3945-3947 |
|
Neutron powder diffraction study of the intermediate-temperature form |
|
of lithium tantalate |
|
Locality: synthetic |
|
_database_code_amcsd 0018738 |
|
9.410 11.521 5.0506 90 91.108 90 C2/c |
|
atom x y z Biso |
|
Li 0 .8453 .25 1.3 |
|
Ta1 .2419 .0868 .2485 .28 |
|
Ta2 0 .3328 .25 .28 |
|
O1 .3536 .4512 .4386 .31 |
|
O2 .3843 .1795 .4246 .31 |
|
O3 .1331 .4364 .0826 .31 |
|
O4 .1178 .1962 .1062 .31 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Tantite |
|
Stephenson N C, Roth R S |
| |
Journal of Solid State Chemistry 3 (1971) 145-153 |
|
The crystal structure of the high temperature form of Ta2O2 |
|
Locality: synthetic |
|
_database_code_amcsd 0013292 |
|
3.810 3.810 35.764 90 90. 90 I2 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
TaM1 .005 -.00597 .045680 .98 .0189 .0233 .00010 .0053 -.00056 .00028 |
|
ScM1 .005 -.00597 .045680 .02 .0189 .0233 .00010 .0053 -.00056 .00028 |
|
TaM2 -.0022 .49419 .12514 .98 .0318 .0159 .00011 -.0001 -.00109 .00033 |
|
ScM2 -.0022 .49419 .12514 .02 .0318 .0159 .00011 -.0001 -.00109 .00033 |
|
TaM3 .4813 .49882 .204530 .98 .0343 .0028 .00012 .0046 -.00165 .00030 |
|
ScM3 .4813 .49882 .204530 .02 .0343 .0028 .00012 .0046 -.00165 .00030 |
|
O1 .933 .501 .1809 .25 |
|
O2 .969 .488 .0712 .77 |
|
O3 .429 .492 .1383 .09 |
|
O4 .544 -.007 .0526 .39 |
|
O5 .458 -.006 .1964 2.17 |
|
O6 .146 .487 .2420 1.42 |
|
O7 .136 .25 0 .5 1.01 |
|
O8 .005 .996 .1122 1.39 |
|
|
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|
| |
|
Lithiowodginite |
|
Gatehouse B M, Negas T, Roth R S |
| |
Journal of Solid State Chemistry 18 (1976) 1-7 |
|
The crystal structure of M-LiTa3O8 and its relationship to the mineral |
|
wodginite |
|
Locality: synthetic |
|
_database_code_amcsd 0013334 |
|
9.413 11.522 5.050 90. 91.05 90 C2/c |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li 0 .8034 .25 |
|
Ta1 .2415 .0864 .2466 .0023 .0038 .0036 .0008 -.0007 -.0002 |
|
Ta2 0 .3299 .25 .0018 .0029 .0045 0 .0001 0 |
|
O1 .3541 .4516 .4413 .62 |
|
O2 .3846 .1788 .4270 .61 |
|
O3 .1332 .4375 .0792 .48 |
|
O4 .1185 .1967 .1069 .64 |
|
|
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|
| |
|
Fergusonite-beta-(Ce) |
| |
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
Locality: synthetic |
|
_database_code_amcsd 0013405 |
|
5.5350 11.3991 5.1590 90 94.60 90 I2/a |
|
atom x y z Biso |
|
Ce .25 .1202 0 .41 |
|
Nb .25 .6470 0 .4 |
|
O1 .0129 .7171 .2031 .68 |
|
O2 .8999 .4553 .2399 .6 |
|
|
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|
| |
|
Beta - fergusonite-(Ce) |
|
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
Locality: synthetic |
|
_database_code_amcsd 0013406 |
|
5.5350 11.3991 5.1590 90 94.60 90 I2/a |
|
atom x y z Biso |
|
Ce .25 .1202 0 .41 |
|
Nb .25 .6470 0 .4 |
|
O1 .0129 .7171 .2031 .68 |
|
O2 .8999 .4553 .2399 .6 |
|
|
| Download AMC data (View Text File)
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|
| |
|
CeTaO4 |
| |
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
_database_code_amcsd 0013407 |
|
7.6161 5.5254 7.7588 90 100.87 90 P2_1/c |
|
atom x y z Biso |
|
Ce .3441 .7728 .0999 .73 |
|
Ta .1668 .2670 .3045 .65 |
|
O1 .1680 .1604 .0544 .69 |
|
O2 .0568 .5869 .2067 .9 |
|
O3 .3823 .4842 .3312 .52 |
|
O4 .3338 .0084 .3671 .78 |
|
|
| Download AMC data (View Text File)
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|
| |
|
NdTaO4 |
| |
Santoro A, Marezio M, Roth R S, Minor D |
| |
Journal of Solid State Chemistry 35 (1980) 167-175 |
|
Neutron powder diffraction study of the |
|
structures of CeTaO4, CeNbO4, and NdTaO4 |
|
_database_code_amcsd 0013408 |
|
5.5115 11.2320 5.1112 90 95.71 90 I2/a |
|
atom x y z Biso |
|
Nd .25 .1178 0 .31 |
|
Ta .25 .6515 0 .5 |
|
O1 .0152 .7188 .2165 .43 |
|
O2 .9014 .4563 .2396 .51 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Li2 O3 Sn |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 45 (1982) 170-179 |
|
Neutron Profile Refinement of the Structures of Li2SnO3 and Li2ZrO3 |
|
_cod_database_code 1008199 |
|
_database_code_amcsd 0016135 |
|
5.2889 9.1872 10.0260 90 100.348 90 C2/c |
|
atom x y z occ |
|
Sn1 0 .418 .25 |
|
Sn2 0 .75 .25 |
|
O1 .1387 .2610 .1339 |
|
O2 .1118 .5853 .1340 |
|
O3 .1343 .9078 .1322 |
|
Li1 .231 .073 -.0006 |
|
Li2 .25 .25 .5 .82 |
|
Li3 0 .083 .25 .788 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Li2 O3 Zr |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 45 (1982) 170-179 |
|
Neutron Profile Refinement of the Structures of Li2SnO3 and Li2ZrO3 |
|
_cod_database_code 1008200 |
|
_database_code_amcsd 0016136 |
|
5.4218 9.0216 5.4187 90 112.709 90 C2/c |
|
atom x y z occ |
|
Zr1 0 .0916 .25 |
|
O1 .25 .25 .5 |
|
O2 .2721 .5754 .4863 |
|
Li1 0 .423 .25 .90 |
|
Li2 0 .742 .25 .92 |
|
|
| Download AMC data (View Text File)
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|
| |
|
LiTa3O8 |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 51 (1984) 275-292 |
|
Neutron diffraction structure determination of the high-temperature |
|
form of lithium tritanatalte, H-LiTa3O8 |
|
_cod_database_code 1008238 |
|
_database_code_amcsd 0016160 |
|
16.718 7.696 8.931 90 90 90 *Pmmn |
|
.25 .25 0 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ta1 .25 .0012 .6878 .0054 .0061 -.0003 0 0 -.0005 |
|
Ta2 .13256 -.0011 .3930 .0057 .0071 .0010 .0015 -.0002 -.0001 |
|
Ta3 .06024 -.0004 .8114 .0041 .0038 .0028 .0005 .0004 .0003 |
|
Ta4 .25 .0025 .0539 .0055 .0451 .0004 0 0 .0048 |
|
O1 .25 -.0249 .4530 .0039 .0079 .0007 0 0 .0008 |
|
O2 .13163 .0013 .6202 .0052 .0098 .0003 -.0007 .0011 -.0005 |
|
O3 .17483 .0259 .8779 .0046 .0077 .0025 .0001 .0002 -.0007 |
|
O4 .25 .25 .6716 .0104 .0018 .0071 0 0 0 |
|
O5 .25 .75 .7041 .0101 .0011 .0080 0 0 0 |
|
O6 .16236 -.0404 .1883 .0091 .0156 .0051 -.0004 .0036 .0018 |
|
O7 .02035 .0393 .3404 .0043 .0087 .0076 .0007 -.0035 -.0012 |
|
O8 .1416 .25 .3959 .0170 .0031 .0157 0 -.0083 0 |
|
O9 .1048 .75 .4151 .0109 11. .0014 .0092 0 -.0029 |
|
O10 0 0 0 .0169 .0106 .0039 -.0021 .0087 -.0031 |
|
O11 .0417 .25 .8038 .0153 .0015 .0109 0 .0002 0 |
|
O12 .0731 .75 .8425 .0093 .0010 .0264 0 .0026 0 |
|
O13 .25 .25 .0932 .0167 .0098 .0123 0 0 0 |
|
O14 .25 .75 .0161 .0266 .0132 .0159 0 0 0 |
|
Li1 .9163 .25 .9083 .117 .032 .065 0 .040 0 |
|
Li2 -.0063 .25 .462 .076 .038 .114 0 .052 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Li0.88Ta3O8 |
| |
Hodeau J, Marezio M, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 51 (1984) 275-292 |
|
Neutron diffraction structure determination of the high-temperature |
|
form of lithium tritanatalte, H-LiTa3O8 |
|
_cod_database_code 1008239 |
|
_database_code_amcsd 0016161 |
|
16.718 7.696 8.931 90 90 90 *Pmmn |
|
.25 .25 0 |
|
atom x y z occ |
|
Ta1 .25 -.003 .690 |
|
Ta2 .1312 .010 .3944 |
|
Ta3 .0609 -.001 .8076 |
|
Ta4 .25 .018 .056 |
|
O1 .25 .023 .453 |
|
O2 .1315 .008 .6203 |
|
O3 .1743 .029 .879 |
|
O4 .25 .25 .668 |
|
O5 .25 .75 .710 |
|
O6 .1639 -.044 .191 |
|
O7 .0200 .041 .332 |
|
O8 .1524 .25 .387 |
|
O9 .111 .75 .413 |
|
O10 0 0 0 |
|
O11 .047 .25 .817 |
|
O12 .0792 .75 .852 |
|
O13 .25 .25 .082 |
|
O14 .25 .75 .024 |
|
Li1 .910 .25 .952 |
|
Li2 0 .25 .539 .5 |
|
Li3 .25 .25 .304 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Columbite-(Fe) |
|
Bordet P, McHale A, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 64 (1986) 30-46 |
|
Powder neutron diffraction study of ZrTiO4, Zr5Ti7O24 and FeNb2O6 |
|
_cod_database_code 1008356 |
|
_database_code_amcsd 0016267 |
|
14.2661 5.7334 5.0495 90 90 90 Pbcn |
|
atom x y z |
|
Fe 0 .3311 .25 |
|
Nb .3389 .3191 .2506 |
|
O1 .0963 .1041 .0727 |
|
O2 .4189 .1163 .0990 |
|
O3 .7560 .1236 .0793 |
|
|
| Download AMC data (View Text File)
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|
| |
|
O24 Ti7.24 Zr4.76 |
| |
Bordet P, McHale A, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 64 (1986) 30-46 |
|
Powder neutron diffraction study of Zr Ti O4, Zr5 Ti7 O24 and Fe Nb2 O6 |
|
_cod_database_code 1008697 |
|
_database_code_amcsd 0016583 |
|
14.3574 5.3247 5.0200 90 90 90 Pbcn |
|
atom x y z occ |
|
Zr1 0 .2629 .25 .968 |
|
Ti1 0 .2629 .25 .032 |
|
Zr2 .3324 .3335 .1798 .111 |
|
Ti2 .3324 .3335 .1798 .889 |
|
O1 .0873 .0668 -.0234 |
|
O2 .4194 .0824 .0599 |
|
O3 .7600 .1226 .1402 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Srilankite |
|
Bordet P, McHale A, Santoro A, Roth R |
| |
Journal of Solid State Chemistry 64 (1986) 30-46 |
|
Powder neutron diffraction study of ZrTiO4, Zr5Ti7O24 and FeNb2O6 |
|
_cod_database_code 1008790 |
|
_database_code_amcsd 0016662 |
|
4.8042 5.4825 5.0313 90 90 90 Pbcn |
|
atom x y z occ |
|
Zr1 0 .265 .25 .5 |
|
Ti1 0 .265 .25 .5 |
|
O1 .2704 .1004 .0700 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba6Fe45Ti17O106 |
| |
Vanderah T A, Wong-Ng W, Toby B H, Browning V M, |
|
Shull R D, Geyer R G, Roth R S |
| |
Journal of Solid State Chemistry 143 (1999) 182-197 |
|
Characterization of ternary compounds in the BaO:Fe2O3:TiO2 |
|
system: Ba6Fe45Ti17O106 and BaFe11Ti3O23 |
|
Note: data from neutron and synchrotron radiation on powder |
|
_database_code_amcsd 0013967 |
|
19.4119 20.2777 10.0831 90 105.2734 90 C2/m |
|
atom x y z occ Biso |
|
Ba1 .5 .2149 .0 .4 |
|
Ba2 .2388 .0 .1254 .4 |
|
Ba3 .5 .3592 -.5 .4 |
|
FeM1 .4304 .3460 -.2107 .58 .39 |
|
TiM1 .4304 .3460 -.2107 .42 .39 |
|
FeM2 .4346 .0785 -.1981 .83 .39 |
|
TiM2 .4346 .0785 -.1981 .17 .39 |
|
FeM3 .5686 .5 -.3250 .38 .39 |
|
TiM3 .5686 .5 -.3250 .62 .39 |
|
Fe4 .2785 .0 -.2007 .39 |
|
FeM5 .3220 .1374 .0059 .58 .39 |
|
TiM5 .3220 .1374 .0059 .42 .39 |
|
FeM6 .3228 .2823 -.5131 .84 .39 |
|
TiM6 .3228 .2823 -.5131 .16 .39 |
|
FeM7 .4293 .0 .0514 .77 .39 |
|
TiM7 .4293 .0 .0514 .23 .39 |
|
Fe8 .2804 .1473 .3109 .39 |
|
FeM9 .3179 .2057 -.2631 .90 .39 |
|
TiM9 .3179 .2057 -.2631 .10 .39 |
|
FeM10 .3174 .2888 -.0190 .94 .39 |
|
TiM10 .3174 .2888 -.0190 .06 .39 |
|
FeM11 .5656 .0710 -.3061 .53 .39 |
|
TiM11 .5656 .0710 -.3061 .47 .39 |
|
FeM12 .3123 .4266 -.4957 .80 .39 |
|
TiM12 .3123 .4266 -.4957 .20 .39 |
|
FeM13 .4309 .1485 -.4455 .55 .39 |
|
TiM13 .4309 .1485 -.4455 .45 .39 |
|
FeM14 .4295 .5 -.2217 .40 .39 |
|
TiM14 .4295 .5 -.2217 .60 .39 |
|
FeM15 .5692 .4224 -.0563 .60 .39 |
|
TiM15 .5692 .4224 -.0563 .40 .39 |
|
FeM16 .3201 .3659 .2358 .77 .39 |
|
TiM16 .3201 .3659 .2358 .23 .39 |
|
FeM17 .3313 .0 -.4995 .40 .39 |
|
TiM17 .3313 .0 -.4995 .60 .39 |
|
FeM18 .4356 .2272 .2854 .53 .39 |
|
TiM18 .4356 .2272 .2854 .47 .39 |
|
O1 .378 .1453 -.139 .53 |
|
O2 .5 .5 .0 .53 |
|
O3 .613 .5 -.113 .53 |
|
O4 .380 .0 -.148 .53 |
|
O5 .255 .0717 -.614 .53 |
|
O6 .373 .2833 -.152 .53 |
|
O7 .3795 .2152 .104 .53 |
|
O8 .502 .288 .246 .53 |
|
O9 .628 .3569 -.101 .53 |
|
O10 .371 .2098 -.396 .53 |
|
O11 .494 .1453 -.261 .53 |
|
O12 .505 .0 -.242 .53 |
|
O13 .5 .065 .0 .53 |
|
O14 .381 .074 -.395 .53 |
|
O15 .241 .0 -.403 .53 |
|
O16 .377 .0 .349 .53 |
|
O17 .257 .1441 .124 .53 |
|
O18 .249 .2235 -.617 .53 |
|
O19 .371 .3554 -.400 .53 |
|
O20 .376 .0699 .105 .53 |
|
O21 .502 .430 -.231 .53 |
|
O22 .367 .5 -.392 .53 |
|
O23 .237 .1473 -.362 .53 |
|
O24 .382 .1517 .355 .53 |
|
O25 .374 .2909 .341 .53 |
|
O26 .258 .2089 -.111 .53 |
|
O27 .5 .079 -.5 .53 |
|
O28 .387 .4284 -.138 .53 |
|
O29 .5 .217 .5 .53 |
|
O30 .5 .364 .0 .53 |
|
O31 .5 .5 -.5 .53 |
|
O32 .252 .0749 -.120 .53 |
|
O33 .126 .0707 -.358 .53 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
BaFe11Ti3O23 |
| |
Vanderah T A, Wong-Ng W, Toby B H, Browning V M, |
|
Shull R D, Geyer R G, Roth R S |
| |
Journal of Solid State Chemistry 143 (1999) 182-197 |
|
Characterization of ternary compounds in the BaO:Fe2O3:TiO2 |
|
system: Ba6Fe45Ti17O106 and BaFe11Ti3O23 |
|
Note: data from single-crystal X-ray diffraction |
|
_database_code_amcsd 0013968 |
|
19.561 8.6614 10.120 90 105.62 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) |
|
Ba 0 .32589 .25 .0093 .0046 .0150 .0093 .0000 .0037 .0000 |
|
FeM1 .06483 .0064 .44697 .65 .0062 .0063 .0060 .0074 -.0008 .0034 -.0005 |
|
TiM1 .06483 .0064 .44697 .35 .0062 .0063 .0060 .0074 -.0008 .0034 -.0005 |
|
FeM2 -.06677 .6368 .03491 .72 .0056 .0051 .0060 .0068 .0007 .0034 -.0003 |
|
TiM2 -.06677 .6368 .03491 .28 .0056 .0051 .0060 .0068 .0007 .0034 -.0003 |
|
FeM3 -.06724 .8182 .30542 .63 .0063 .0046 .0075 .0073 -.0006 .0025 -.0004 |
|
TiM3 -.06724 .8182 .30542 .37 .0063 .0046 .0075 .0073 -.0006 .0025 -.0004 |
|
FeM4 .31749 .0009 .22908 .91 .0051 .0044 .0053 .0062 .0002 .0022 -.0008 |
|
TiM4 .31749 .0009 .22908 .09 .0051 .0044 .0053 .0062 .0002 .0022 -.0008 |
|
FeM5 .17535 .1533 .24214 .77 .0049 .0030 .0048 .0070 .0000 .0014 .0003 |
|
TiM5 .17535 .1533 .24214 .23 .0049 .0030 .0048 .0070 .0000 .0014 .0003 |
|
FeM6 .18065 .3123 .51944 .84 .0051 .0027 .0083 .0048 -.0003 .0020 -.0010 |
|
TiM6 .18065 .3123 .51944 .16 .0051 .0027 .0083 .0048 -.0003 .0020 -.0010 |
|
Fe7 .28509 .3493 .0746 .0124 .0105 .0140 .0149 .0039 .0071 .0029 |
|
O1 .2370 .3234 .3768 .0051 |
|
O2 .1254 .1586 .3944 .0067 |
|
O3 .2453 .1553 .1242 .0059 |
|
O4 -.1307 .6705 .3424 .0062 |
|
O5 -.1257 .4902 .0961 .0058 |
|
O6 -.1160 .8234 .1043 .0046 |
|
O7 .2540 .0204 .3588 .0062 |
|
O8 .1242 .3349 .1516 .0053 |
|
O9 .0010 .1666 .5099 .0073 |
|
O10 0 .6693 .25 .008 |
|
O11 0 -.0176 .25 .007 |
|
O12 0 .5 .5 .008 |
|
O13 .1191 .0071 .649 .0068 |
|
|
| Download AMC data (View Text File)
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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 |
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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 |
|
|
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|
| |
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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 |
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Structural relations between weberite and zirconolite polytypes - refinements |
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of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 |
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Sample: T = 295 K, 4M weberite-type structure |
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_database_code_amcsd 0014036 |
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12.761 7.358 24.565 90 100.17 90 C2 |
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atom x y z occ Uiso |
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Ca1 0 0 0 .0027 |
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Ta1 0 .483 0 .0023 |
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Ca11 .2565 .267 .0067 .958 .006 |
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NdCa11 .2565 .267 .0067 .042 .006 |
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Ta2 .1261 .753 .12174 .946 .0038 |
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ZrTa2 .1261 .753 .12174 .054 .0038 |
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Ca2 .1293 .269 .1287 .021 |
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Ta21 .3776 .007 .12772 .974 .0050 |
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ZrTa21 .3776 .007 .12772 .026 .0050 |
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Ta22 .3801 .510 .12553 .976 .0048 |
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ZrTa22 .3801 .510 .12553 .024 .0048 |
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Ca3 .2585 .5071 .2472 .918 .006 |
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NdCa3 .2585 .5071 .2472 .082 .006 |
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Ta3 .2395 .017 .24980 .0064 |
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Ca31 .0097 .255 .2549 .0021 |
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Ca32 .0084 .745 .2504 .015 |
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Ta4 .1283 .505 .37414 .958 .0046 |
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ZrTa4 .1283 .505 .37414 .042 .0046 |
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Ca4 .1278 .005 .3801 .876 .0086 |
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NdCa4 .1278 .005 .3801 .124 .0086 |
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Ta41 .3790 .256 .37435 .0044 |
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Ta42 .3770 .754 .37134 .851 .0044 |
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ZrTa42 .3770 .754 .37134 .149 .0044 |
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Ca5 0 .512 .5 .024 |
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Ta5 0 .011 .5 .0034 |
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Ca51 .2483 .258 .4985 .924 .008 |
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NdCa51 .2483 .258 .4985 .076 .008 |
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O1 .640 .996 .4566 .013 |
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O2 .415 .484 .2068 .008 |
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O3 .392 .010 .0481 .010 |
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O4 .137 .008 .4681 .011 |
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O5 .366 .016 .2062 .009 |
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O6 .125 .996 .2898 .012 |
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O7 .736 .798 .3877 .018 |
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O8 .171 .235 .2136 .013 |
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O9 .332 .196 .2967 .011 |
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O10 .086 .696 .0437 .018 |
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O11 .431 .304 .4545 .008 |
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O12 .590 .801 .0371 .006 |
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O13 .526 .801 .3588 .013 |
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O14 .855 .501 .3977 .016 |
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O15 .731 .427 .1022 .017 |
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O16 .823 .757 .1146 .013 |
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O17 .827 .307 .2915 .008 |
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O18 .731 .058 .1369 .008 |
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O19 .934 .258 .1374 .012 |
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O20 .734 .206 .3879 .013 |
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O21 .435 .705 .4510 .019 |
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O22 .898 .002 .3497 .016 |
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O23 .672 .321 .2024 .008 |
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O24 .121 .504 .2931 .010 |
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O25 .838 .033 .0437 .015 |
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O26 .525 .095 .1491 .012 |
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O27 .525 .207 .3628 .013 |
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O28 .524 .458 .1111 .013 |
|
|
| Download AMC data (View Text File)
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|
| |
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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 |
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Sample: T = 123 K |
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Note: polytype Zirconolite-3T |
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_database_code_amcsd 0014037 |
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7.228 7.228 16.805 90 90 120 P3_121 |
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atom x y z occ Uiso |
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CaM1 .8325 0 1/3 .840 .0071 |
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ThM1 .8325 0 1/3 .040 .0071 |
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ZrM1 .8325 0 1/3 .12 .0071 |
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CaM2 .3342 0 1/3 .618 .0096 |
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ThM2 .3342 0 1/3 .262 .0096 |
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ZrM2 .3342 0 1/3 .12 .0096 |
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ZrM3 .1647 .6633 .01782 .96 .0071 |
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CaM3 .1647 .6633 .01782 .04 .0071 |
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TiM4 .3291 0 5/6 .44 .0063 |
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AlM4 .3291 0 5/6 .44 .0063 |
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ZrM4 .3291 0 5/6 .12 .0063 |
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TiM5 .9217 .050 .8319 .26 .016 |
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ZrM5 .9217 .050 .8319 .06 .016 |
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AlM5' .917 .110 .833 .18 .016 |
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TiM6 .4995 .3323 .16426 .82 .0085 |
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AlM6 .4995 .3323 .16426 .08 .0085 |
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ZrM6 .4995 .3323 .16426 .10 .0085 |
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O1 .600 .629 .1450 .019 |
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O2 .007 .828 .0669 .012 |
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O3 .526 .305 .0469 .007 |
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O4 .192 .218 .1458 .012 |
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O5 .525 .889 .0546 .009 |
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O6 .939 .309 .0548 .008 |
|
O7 .211 .616 .1395 .015 |
|
|
| Download AMC data (View Text File)
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|
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|
BaO2 |
| |
Wong-Ng W, Roth R S |
| |
Physica C 233 (1994) 97-101 |
|
Single-crystal structural investigation of BaO2 |
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Locality: synthetic |
|
_database_code_amcsd 0015069 |
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3.8114 3.8114 6.8215 90 90 90 I4/mmm |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba 0 0 0 .650 .01015 .01031 .00414 0 0 0 |
|
O .5 .5 .109 .92 .017 .017 .0044 0 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba2 Cu3 O6.8 Y |
| |
Beech F, Miraglia S, Santoro A, Roth R |
| |
Physical Review B35 (1987) 8778-8781 |
|
Neutron study of the crystal structure and vacancy distribution in the |
|
superconductor Ba2YCu3O9-d |
|
_cod_database_code 1008351 |
|
_database_code_amcsd 0016262 |
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3.8250 3.8864 11.6945 90 90 90 Pmmm |
|
atom x y z occ |
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Ba1 .5 .5 .1866 |
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Y1 .5 .5 .5 |
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Cu1 0 0 0 |
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Cu2 0 0 .3562 |
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O1 0 0 .1576 |
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O2 .5 0 .3790 |
|
O3 0 .5 .3774 |
|
O4 0 .5 0 .8 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O6.8 Y |
| |
Beech F, Miraglia S, Santoro A, Roth R |
| |
Physical Review B35 (1987) 8778-8781 |
|
Neutron study of the crystal structure and vacancy distribution in the |
|
superconductor Ba2YCu3O9-d |
|
_cod_database_code 1008352 |
|
_database_code_amcsd 0016263 |
|
3.8174 3.8804 11.6520 90 90 90 Pmmm |
|
atom x y z occ |
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Ba1 .5 .5 .1854 |
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Y1 .5 .5 .5 |
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Cu1 0 0 0 |
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Cu2 0 0 .3559 |
|
O1 0 0 .1585 |
|
O2 .5 0 .3777 |
|
O3 0 .5 .3778 |
|
O4 0 .5 0 .8 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ba2 Cu3 O7 Y |
| |
Beech F, Miraglia S, Santoro A, Roth R |
| |
Physical Review B35 (1987) 8778-8781 |
|
Neutron study of the crystal structure and vacancy distribution in the |
|
superconductor Ba2YCu3O9-d |
|
_cod_database_code 1008353 |
|
_database_code_amcsd 0016264 |
|
3.8198 3.8849 11.6762 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1839 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3547 |
|
O1 0 0 .1581 |
|
O2 .5 0 .3779 |
|
O3 0 .5 .3776 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ba2 Cu3 O7 Y |
| |
Beech F, Miraglia S, Santoro A, Roth R |
| |
Physical Review B35 (1987) 8778-8781 |
|
Neutron study of the crystal structure and vacancy distribution in the |
|
superconductor Ba2YCu3O9-d |
|
_cod_database_code 1008354 |
|
_database_code_amcsd 0016265 |
|
3.8126 3.8804 11.6333 90 90 90 Pmmm |
|
atom x y z |
|
Ba1 .5 .5 .1837 |
|
Y1 .5 .5 .5 |
|
Cu1 0 0 0 |
|
Cu2 0 0 .3546 |
|
O1 0 0 .1593 |
|
O2 .5 0 .3780 |
|
O3 0 .5 .3772 |
|
O4 0 .5 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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