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(C2N2H10)8Sc8(ScO2)4(PO4)4(HPO4)12*12H2O |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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_database_code_amcsd 0012217 |
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8.603 15.476 16.504 90 96.877 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc1 .63355 .79805 .16364 .01278 .0122 .0157 .0107 .0006 .0023 -.0010 |
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Sc2 .49585 .89323 .52210 .01201 .0133 .0117 .0112 .0004 .0020 .0004 |
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Sc3 .02152 .76914 .29943 .01356 .0120 .0177 .0111 -.0003 .0022 -.0005 |
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P1 .22760 .76200 .13355 .0147 .0120 .0189 .0135 -.0028 .0023 -.0019 |
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P2 .26411 .71634 .47600 .0133 .0116 .0167 .0116 -.0005 .0018 -.0007 |
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P3 .81649 .60698 .19758 .0140 .0152 .0139 .0133 -.0004 .0034 .0003 |
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P4 .66826 .79002 .37165 .0151 .0140 .0200 .0119 .0010 .0039 -.0012 |
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O1 .3708 .99391 .45826 .0052 .0038 .0041 .0070 -.0010 -.0019 .0006 |
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O2 .6035 .86154 .42101 .0209 .0259 .0214 .0168 .0034 .0077 -.0030 |
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O3 .3147 .81082 .48960 .0194 .0201 .0172 .0206 -.0058 .0010 .0001 |
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O4 .5880 .79072 .28426 .0225 .0172 .0366 .0140 .0018 .0035 -.0017 |
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O5 .6605 .81028 .04101 .0194 .0204 .0228 .0162 .0049 .0069 .0019 |
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O6 .4075 .92627 .63045 .0209 .0243 .0219 .0176 -.0038 .0073 -.0008 |
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O7 .6546 .81416 .58558 .0243 .0278 .0209 .0226 .0067 -.0032 .0045 |
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O8 .8462 .79337 .37542 .0215 .0152 .0342 .0157 -.0015 .0039 -.0033 |
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O9 .1036 .88146 .33821 .0136 .0123 .0100 .0192 -.0052 .0048 -.0023 |
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O10 .8665 .81877 .20413 .0097 .0038 .0171 .0079 -.0014 -.0003 .0043 |
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O11 .5942 .92567 .17168 .0134 .0168 .0078 .0151 .0035 -.0001 -.0036 |
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O12 .9246 .64688 .26745 .0212 .0226 .0200 .0198 -.0012 -.0025 -.0035 |
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O13 .1684 .70545 .39177 .0196 .0236 .0202 .0141 -.0004 -.0015 .0000 |
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O14 .4025 .7650 .12961 .0244 .0130 .0404 .0201 -.0042 .0034 -.0039 |
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O15 .4091 .65773 .48163 .0224 .0150 .0260 .0267 .0043 .0040 .0021 |
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O16 .6354 .69990 .40934 .0233 .0198 .0243 .0274 .0002 .0095 .0034 |
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O17 .6832 .66644 .16491 .0204 .0210 .0167 .0233 .0024 .0015 .0000 |
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O18 .1930 .7606 .22181 .0254 .0177 .0430 .0166 -.0008 .0073 -.0024 |
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O19 .1600 .84756 .0925 .0314 .0357 .0219 .0334 -.0006 -.0083 .0025 |
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O20 .7298 .52811 .23276 .0249 .0222 .0254 .0273 -.0038 .0042 .0082 |
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O21 .5782 .4906 .3939 .0805 .054 .068 .114 -.007 -.012 .030 |
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N1 .3647 .9423 .2903 .0217 .0202 .0227 .0227 .0027 .0043 -.0030 |
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N2 .4073 .6187 .2922 .0373 .037 .030 .042 -.0044 -.0080 -.0082 |
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N3 .9038 .5948 .4442 .0380 .021 .039 .054 .0030 .0051 .021 |
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N4 .0050 .8790 .5096 .0288 .036 .0222 .0270 .0032 -.0008 -.0010 |
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C1 .4204 .9803 -.0006 .0257 .024 .025 .028 .0008 .0062 -.0014 |
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C2 .2841 .0002 .2278 .0264 .025 .031 .023 -.0005 .0038 .0022 |
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C3 .1683 .0552 .2670 .0314 .040 .025 .029 .0115 .0033 .0014 |
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C4 .0092 .0292 .4644 .0251 .033 .024 .020 .007 .007 .002 |
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C5 .040 .0300 .5231 .043 .054 .032 .041 .013 -.007 .004 |
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H1A .4241 .9735 .3273 .06 |
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H1B .4247 .9053 .2668 .07 |
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H1C .294 .9131 .3146 .022 |
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H2A .3341 .6492 .3132 .11 |
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H2B .4674 .654 .2669 .07 |
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H2C .466 .591 .3321 .17 |
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H3A .8074 .6162 .4424 .046 |
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H3B .9211 .5785 .3943 .08 |
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H3C .973 .6352 .4624 .057 |
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H5A .4046 .9623 .0541 .027 |
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H5B .3411 .023 -.0186 .047 |
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H6A .2297 .9664 .1837 .021 |
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H6B .3598 .0368 .2054 .048 |
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H7A .089 .0184 .2861 .043 |
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H7B .2221 .0854 .3136 .062 |
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H16 .5453 .6987 .4209 .08 |
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H19 .0755 .8375 .0656 .046 |
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H20 .7945 .4956 .2573 .06 |
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(C2N2H10)2Sc4(HPO4)8 |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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_database_code_amcsd 0012218 |
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9.4111 9.1066 9.6950 90 117.272 90 P2/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc1 -.25 .39364 .25 .00416 .0049 .0037 .0036 0 .00165 0 |
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Sc2 .25 .11746 .25 .00395 .0052 .0033 .0034 0 .00192 0 |
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P1 -.16828 .10162 .06395 .00476 .0054 .0045 .0043 .00008 .00219 -.00100 |
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P2 .35592 .34309 .02725 .00506 .0052 .0050 .0045 -.00018 .00182 .00054 |
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O1 -.26632 .22278 .09113 .0084 .0086 .0082 .0081 .0014 .0036 -.0029 |
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O2 -.25286 .05986 -.10818 .0072 .0093 .0070 .0042 .0003 .0022 -.0022 |
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O3 -.15941 -.03650 .16485 .0099 .0134 .0083 .0088 -.0018 .0056 .0016 |
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O4 .00394 .14504 .11785 .0088 .0059 .0104 .0100 -.0010 .0034 -.0014 |
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O5 .25602 .26612 .09126 .0082 .0093 .0083 .0081 -.0008 .0049 .0036 |
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O6 .41231 .22249 -.05687 .0122 .0082 .0135 .0141 .0001 .0045 -.0064 |
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O7 .50552 .41304 .15275 .0079 .0065 .0087 .0073 -.0010 .0021 -.0017 |
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O8 .24952 .44982 -.09639 .0097 .0081 .0104 .0091 .0007 .0026 .0051 |
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N -.0569 .2954 -.1931 .0113 .0087 .0118 .0129 -.0019 .0046 -.0012 |
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C -.1681 .4070 -.1797 .0114 .0143 .0086 .0115 -.0010 .0060 -.0017 |
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H1A .0158 .2661 -.0966 .017 |
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H1B -.0050 .3363 -.2430 .017 |
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H1C -.1143 .2164 -.2478 .017 |
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H1D -.1201 .5059 -.1674 .014 |
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H1E -.1804 .3858 -.0856 .014 |
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H3A -.2509 -.0737 .1320 .012 |
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H6A .5111 .2086 -.0049 .015 |
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Sc4(HPO4)8*4(H3O) |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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_database_code_amcsd 0012219 |
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5.3048 8.8230 14.779 90 95.685 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc .23980 .46362 .35060 .00502 .0047 .0053 .0048 -.0003 -.0009 -.0003 |
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P1 .7761 .66159 .44067 .0054 .0057 .0057 .0046 .0002 -.0004 .0001 |
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O1 .5857 .5469 .40207 .0099 .0065 .0118 .0106 .0002 -.0025 -.0016 |
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O2 .7581 .6906 .54104 .0073 .0095 .0071 .0051 .0008 -.0001 .0004 |
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O3 .0463 .6227 .42201 .0085 .0062 .0090 .0105 .0025 .0015 -.0025 |
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O4 .7083 .8216 .39442 .0099 .0155 .0062 .0074 .0018 -.0022 .0018 |
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P2 .2839 .74173 .19024 .0057 .0053 .0059 .0055 -.0001 -.0012 .0007 |
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O5 .2336 .5928 .23510 .0088 .0093 .0081 .0087 -.0016 -.0007 .0034 |
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O6 .5555 .7973 .21704 .0072 .0047 .0089 .0076 -.0016 -.0018 .0017 |
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O7 .0921 .8620 .20752 .0074 .0045 .0087 .0091 .0016 .0004 .0001 |
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O8 .2618 .6992 .08477 .0082 .0096 .0081 .0065 .0016 -.0006 .0017 |
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O9 .2222 .0011 .3882 .0347 .038 .032 .0326 .010 -.0070 -.0035 |
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H4A .6837 .8108 .3378 .012 |
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H8A .2727 .7784 .0538 .010 |
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H9A .242 .0931 .407 .042 |
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H9B .347 -.055 .410 .042 |
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H9C .204 -.003 .3297 .042 |
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View JMOL 3-D Structure
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Kolbeckite |
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Bull I, Young V, Teat S J, Peng L, Grey C P, Parise J B |
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Chemistry of Materials 15 (2003) 3818-3825 |
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Hydrothermal synthesis and structural characterization of four scandium |
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phosphate frameworks |
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Locality: synthetic |
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_database_code_amcsd 0012220 |
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5.4429 10.2513 8.9094 90 90.253 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sc .0891 .33377 .2023 .0052 .0029 .0026 .0101 .0001 -.0008 .0008 |
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P .0864 .3467 -.1801 .0055 .0043 .0044 .0077 -.0001 -.0014 -.0005 |
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O2 .1165 .4948 -.1825 .0083 .0078 .0080 .0092 .0002 .0000 .0001 |
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O3 .1068 .2950 -.0199 .0196 .0209 .0186 .0192 .0001 .0000 .0003 |
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O4 -.1660 .3126 -.2482 .0122 .012 .0119 .013 .0004 -.0008 -.0005 |
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O5 .2842 .2852 -.2755 .0117 .0112 .0109 .0130 -.0002 .0002 -.0004 |
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Wat1 .3974 .4620 .2036 .0261 .025 .025 .028 -.0003 .0001 -.0003 |
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Wat6 .0746 .3654 .4442 .030 .030 .030 .029 .0010 -.0002 -.0001 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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KIn(OH)PO4 |
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Hriljac J A, Grey C P, Cheetham A K, VerNooy P D, Torardi C C |
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Journal of Solid State Chemistry 123 (1996) 243-248 |
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Synthesis and structure of KIn(OH)PO4: Chains of hydroxide-bridged InO4(OH)2 octahedra |
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_database_code_amcsd 0013888 |
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9.277 9.339 11.245 90 90 90 P2_12_12_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 .0196 .4687 .0984 .078 .022 .023 .023 -.014 -.006 |
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K2 -.2584 .1378 .1649 .026 .058 .043 .024 .003 .006 |
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In1 .14813 .10651 .12268 .0069 .0064 .0089 -.0009 -.0007 -.0002 |
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In2 .39842 .15400 .37663 .0077 .0066 .0084 .0003 -.0007 .0005 |
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P1 -.0669 .1599 -.1222 .0070 .0073 .0093 .0007 .000 .000 |
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P2 .0795 .3124 .3692 .0082 .0067 .0092 .0003 .002 .000 |
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O1 .0299 .2064 -.0176 .020 .017 .008 -.003 -.006 .000 |
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O2 .499 .2729 .2362 .012 .015 .021 .002 -.002 .008 |
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O3 .5713 .0030 .3657 .012 .012 .016 -.001 -.002 .005 |
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O4 .2444 .3218 .3806 .010 .012 .020 .002 .003 -.003 |
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Oh5 .2885 .0194 .2531 .016 .010 .019 .000 -.004 -.008 |
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Oh6 .2416 -.0386 .0007 .008 .010 .021 .002 -.001 .000 |
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O7 .511 .255 .5195 .016 .010 .013 .000 -.007 -.001 |
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O8 .0351 .2188 .2615 .012 .012 .021 .000 .004 -.011 |
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O9 -.0266 -.0339 .1536 .009 .009 .018 -.007 .003 -.003 |
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O10 .2799 .2908 .0962 .011 .011 .021 -.004 -.004 .004 |
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H .31 -.07 .24 |
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| Download AMC data (View Text File)
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|
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