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KTiOPO4 |
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Hansen N K, Protas J, Marnier G |
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Acta Crystallographica B47 (1991) 660-672 |
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The electron-density distribution in KTiOPO4 |
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_database_code_amcsd 0009854 |
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12.8209 6.4052 10.5932 90 90 90 Pna2_1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .37709 .77988 .31023 .02266 .01028 .02024 .00433 .00551 .00104 |
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K2 .10569 .70040 .06486 .01264 .02047 .02338 .00516 -.00016 -.000141 |
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Ti1 .37293 .50001 0 .00493 .00453 .00426 -.00013 -.00027 .00061 |
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Ti2 .24666 .26941 .25129 .00453 .00501 .00402 -.00027 .00051 -.00012 |
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P1 .49805 .33625 .25987 .00367 .00538 .00478 -.00004 -.00068 .00024 |
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P2 .18083 .50209 .51241 .00614 .00390 .00435 -.00027 .00033 -.00065 |
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O1 .48570 .48655 .14995 .00822 .00963 .00786 -.00150 -.00209 .00388 |
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O2 .50992 .46518 .38292 .00766 .01018 .00767 .00132 -.00268 -.00324 |
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O3 .40031 .19910 .27915 .00443 .00754 .00959 -.00117 .00027 .00105 |
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O4 .59353 .19344 .24046 .00442 .00866 .01094 .00140 .00010 -.00091 |
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O5 .11248 .31096 .54089 .00910 .00464 .00955 -.00134 .00208 .00003 |
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O6 .11145 .69164 .48694 .01054 .00473 .01123 .00134 -.00218 .00021 |
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O7 .25276 .53953 .62766 .00947 .00891 .00707 .00203 -.00270 -.00336 |
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O8 .25294 .46089 .39915 .01007 .00959 .00675 -.00263 .00339 -.00331 |
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OT1 .27529 .46681 .14324 .00755 .00789 .00688 .00039 .00207 .00228 |
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OT2 .27623 .54109 -.11024 .00825 .00824 .00747 -.00067 .00292 .00170 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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K0.008 Na0.992 O5 P Ti |
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Dahaoui S, Hansen N, Menaert B |
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Acta Crystallographica C53 (1997) 1173-1176 |
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Na Ti O P O4 and K Ti O P O4 at 110 K |
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_cod_database_code 1008807 |
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_database_code_amcsd 0016678 |
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12.555 6.258 10.554 90 90 90 Pna2_1 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti1 .37281 .52051 0 .00318 .00269 .00280 -.00007 -.00010 .00018 |
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O1 .29095 .5462 -.12855 .0056 .0055 .0043 -.0002 -.0015 .0014 |
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Ti2 .22859 .28885 .23696 .00271 .00314 .00276 -.00013 .00029 -.00006 |
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O2 .25563 .4934 .12769 .0051 .0050 .0046 .0001 .0013 .0010 |
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P1 .48113 .34054 .26904 .00256 .00359 .00323 .00003 -.00034 .00010 |
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O3 .47256 .5242 .17468 .0055 .0052 .0053 -.0005 -.0011 .0019 |
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O4 .49351 .4322 .40437 .0047 .0074 .0039 .0001 -.0007 -.0014 |
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O5 .38023 .20199 .26988 .0027 .0053 .0061 -.0009 -.0001 .0006 |
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O6 .57531 .19186 .23620 .0030 .0059 .0061 .0008 .0005 -.0007 |
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P2 .18359 .52416 .50642 .00396 .00252 .00293 -.00004 -.00005 -.00030 |
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O7 .11745 .32975 .54468 .0069 .00279 .0061 -.0008 .0012 .0000 |
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O8 .10849 .71437 .49746 .0057 .0029 .0062 .0007 -.0003 .0003 |
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O9 .27016 .5546 .60905 .0056 .0058 .0047 .0012 -.0016 -.0016 |
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O10 .24163 .4929 .38020 .0064 .0056 .0039 -.0010 .0013 -.0014 |
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Na1 .34398 .79843 .27765 .984 .0143 .0088 .0096 .0012 .0024 .0001 |
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K1 .382 .806 .324 .016 .0143 .0088 .0096 .0012 .0024 .0001 |
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Na2 .09995 .75271 .07597 .0099 .0153 .0145 .0049 -.0021 -.0023 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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K O5 P Ti |
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Dahaoui S, Hansen N, Menaert B |
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Acta Crystallographica C53 (1997) 1173-1176 |
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Na Ti O P O4 and K Ti O P O4 at 110 K |
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_cod_database_code 1008808 |
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_database_code_amcsd 0016679 |
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12.7982 6.3937 10.5853 90 90 90 Pna2_1 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti1 .37309 .49989 0 .00257 .00219 .00243 -.00003 -.00009 .00025 |
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O1 .27624 .5413 -.11043 .0051 .0052 .0051 -.0003 -.0015 .0008 |
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Ti2 .24641 .26951 .25125 .00231 .00243 .00230 -.00005 .00015 -.00004 |
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O2 .27523 .4673 .14306 .0050 .0046 .0043 -.0001 .0009 .0012 |
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P1 .49787 .33640 .25999 .00235 .00280 .00283 .00006 -.00022 .00008 |
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O3 .48577 .4873 .14987 .0050 .0052 .0049 -.0007 -.0009 .0018 |
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O4 .50947 .4654 .38309 .0047 .0057 .0043 .0004 -.0012 -.0015 |
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O5 .40007 .1990 .27899 .0033 .0045 .0061 -.0006 .0001 .0005 |
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O6 .59353 .1931 .24065 .0033 .0051 .0065 .0009 -.0001 -.0004 |
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P2 .18102 .50196 .51245 .00326 .00235 .00281 -.00011 .00011 -.00023 |
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O7 .11228 .3107 .54068 .0053 .0030 .0055 -.0007 .0010 .0001 |
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O8 .11166 .6918 .48717 .0060 .0032 .0065 .0008 -.0010 .0002 |
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O9 .25303 .5385 .62785 .0056 .0051 .0044 .0007 -.0013 -.0012 |
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O10 .25325 .4610 .39909 .0054 .0055 .0044 -.0009 .0014 -.0014 |
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K1 .37683 .77983 .30901 .00918 .0044 .00869 .00152 .00208 .00036 |
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K2 .10553 .69986 .06362 .00548 .00814 .01023 .00190 -.00007 -.00054 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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