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Ca4(PO4)2O |
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Dickens B, Brown W E, Kruger G J, Stewart J M |
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Acta Crystallographica B29 (1973) 2046-2056 |
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Ca4(PO4)2O, tetracalcium diphosphate monooxide. |
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Crystal structure and relationships to Ca5(PO4)3OH and K3Na(SO4)2 |
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Note: z(O11) corrected to match reported bond lengths |
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_database_code_amcsd 0009486 |
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7.023 11.986 9.473 90 90.90 90 P2_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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Ca1 .0311 .3444 .89441 .0059 .0059 .0082 .0001 -.0012 .0003 |
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Ca2 .5320 .3000 .89733 .0066 .0082 .0077 -.0014 -.0008 -.0002 |
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Ca3 .7654 .3040 .5299 .0207 .0045 .0129 .0000 -.0020 -.0007 |
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Ca4 .2685 .3000 .25229 .0070 .0054 .0064 .0005 -.0006 -.0004 |
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Ca5 .7409 .1068 .25600 .0066 .0081 .0071 -.0004 -.0011 .0000 |
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Ca6 .2501 .0798 .01201 .0096 .0058 .0070 -.0008 .0002 -.0006 |
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Ca7 -.0099 .0700 .63310 .0072 .0101 .0089 .0027 -.0007 .0023 |
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Ca8 .5146 .0520 .59216 .0060 .0071 .0109 -.0004 -.0004 -.0017 |
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P1 .7665 .3921 .2140 .0064 .0057 .0057 -.0002 -.0007 -.0002 |
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P2 .2893 .3247 .6240 .0080 .0055 .0061 -.0006 .0000 .0000 |
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P3 .2376 .0400 .3181 .0059 .0059 .0051 -.0004 -.0008 .0000 |
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P4 .7641 .0773 .9104 .0054 .0056 .0062 -.0004 -.0010 -.0007 |
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O11 .7319 .5180 .2267 .012 .005 .008 .003 -.003 -.001 |
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O12 .6113 .3244 .2860 .010 .022 .013 -.006 -.001 .009 |
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O13 .9541 .3663 .2936 .011 .012 .015 .002 -.005 -.003 |
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O14 .7701 .3650 .0556 .016 .016 .006 -.005 .000 -.002 |
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O21 .2867 .4090 .7480 .013 .009 .008 .001 .001 -.001 |
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O22 .0960 .2645 .6226 .010 .011 .024 -.001 -.005 -.001 |
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O23 .4557 .2434 .6594 .012 .010 .015 .005 -.001 -.004 |
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O24 .3309 .3802 .4843 .041 .011 .006 -.008 .007 -.002 |
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O31 .2165 .0041 .4737 .017 .010 .007 .003 .000 .002 |
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O32 .0766 .1137 .2636 .017 .010 .007 .003 .000 .002 |
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O33 .4194 .1082 .3023 .009 .009 .035 .000 .002 .004 |
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O34 .2444 -.0682 .2282 .014 .016 .013 .005 -.001 -.008 |
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O41 .5890 .1053 .9992 .010 .017 .010 .001 .001 -.005 |
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O42 .8384 .1855 .8407 .020 .003 .014 -.002 -.001 .001 |
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O43 .7164 -.0028 .7862 .015 .006 .008 .001 -.003 -.003 |
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O44 .9190 .0290 .0085 .012 .013 .014 .000 -.008 .001 |
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O1 .2642 .2629 .0163 .010 .007 .008 .000 .000 -.001 |
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O2 .7659 .1282 .4905 .011 .006 .006 .001 -.002 -.001 |
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Pirssonite |
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Dickens B, Brown W E |
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Inorganic Chemistry 8 (1969) 2093-2103 |
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The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite, |
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and CaNa2(CO3)2*2(H2O), synthetic pirssonite |
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Locality: synthetic |
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_database_code_amcsd 0012678 |
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11.340 20.096 6.034 90 90 90 Fdd2 |
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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) |
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Ca 0 0 0 .001419 .000390 .003433 .000000 0 0 |
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Na .5653 .1118 -.0073 .002119 .001789 .005630 .000000 .000365 .000000 |
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C .0841 .1355 -.0072 .001633 .000650 .003777 .000000 -.001498 .000000 |
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O1 .1169 .1975 -.0121 .003422 .000501 .008514 -.000044 -.001571 .000041 |
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O2 .0052 .1161 .1291 .001691 .000898 .005012 -.000011 .000840 .000000 |
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O3 .1297 .0935 -.1420 .002100 .000799 .007210 .000011 .001096 -.000041 |
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Ow4 .6093 .2432 .0645 .002450 .001232 .011124 .000066 .002302 .000144 |
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H1 .53 .26 .04 1 |
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H2 .61 .23 .21 1 |
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Gaylussite |
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Dickens B, Brown W E |
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Inorganic Chemistry 8 (1969) 2093-2103 |
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The crystal structures of CaNa2(CO3)2*5(H2O), synthetic gaylussite, |
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and CaNa2(CO3)2*2(H2O), synthetic pirssonite |
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Locality: synthetic |
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_database_code_amcsd 0012679 |
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14.361 7.781 11.209 90 127.84 90 C2/c |
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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) |
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Ca 0 .1929 .25 .001147 .005244 .002744 0 .001021 0 |
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Na .0881 .1822 -.0107 .003032 .007928 .005328 .000170 .002789 -.000581 |
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C .1853 -.0286 .3161 .001827 .004872 .003765 .000028 .001619 .000399 |
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O1 .2852 -.0906 .3633 .002449 .011892 .005902 .002720 .002814 .002432 |
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O2 .1033 .0031 .1749 .002080 .008630 .002871 .000028 .001096 -.000036 |
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O3 .1658 .0095 .4113 .001827 .008135 .003159 .000283 .001668 0 |
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Ow4 0 .6791 .25 .003576 .007846 .007083 0 .002889 0 |
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Ow5 .0696 .2935 .5029 .002799 .008341 .004786 .000368 .002067 -.000218 |
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Ow6 .1467 .4048 .3109 .002177 .010736 .004052 -.001331 .001893 -.000799 |
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H1 .06 .60 .28 1 |
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H2 .09 .20 .57 1 |
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H3 .12 .38 .56 1 |
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H4 .21 .44 .41 1 |
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H5 .17 .41 .25 1 |
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Shortite |
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Dickens B, Hyman A, Brown W E |
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Journal of Research of the National Bureau of Standards - Physics and Chemistry 75A (1971) 129-135 |
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Crystal structure of Ca2Na2(CO3)3 (shortite) |
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Note: Y- and z-coordinates of Ca adjusted to match reported bond lengths |
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_database_code_amcsd 0013288 |
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4.947 11.032 7.108 90 90 90 Amm2 |
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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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Ca .5 .2165 .9960 .008232 .006079 .007346 0 0 -.000127 |
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Na1 0 0 .9263 .016085 .012285 .019504 0 0 0 |
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Na2 .5 0 .6122 .014565 .008739 .014565 0 0 .000000 |
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C1 0 .2961 .1697 .007219 .010639 .008106 0 0 -.000507 |
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O1 0 .1985 .0742 .013678 .017098 .018238 0 0 -.010259 |
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O2 .2261 .3456 .2152 .007472 .012918 .013678 0 0 -.000253 |
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C2 .5 0 .2253 .013932 .007346 .008106 0 0 0 |
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O3 .5 0 .0415 .021531 .007599 .007726 0 0 0 |
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O4 .5 .1013 .3111 .026597 .007219 .012538 0 0 -.002913 |
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Barytocalcite |
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Dickens B, Bowen J S |
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Journal of Research of the National Bureau of Standards - Physics and Chemistry 75A (1971) 197-203 |
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The crystal structure of BaCa(CO3)2 (barytocalcite) |
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Locality: Cumberland, England |
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_database_code_amcsd 0013289 |
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8.092 5.2344 6.544 90 106.05 90 P2_1/m |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba .14740 .25 .28824 .00365 .00589 .00412 0 .00204 0 |
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Ca .62320 .25 .19855 .00264 .00456 .00366 0 .00107 0 |
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C1 .8972 .75 .2483 .00343 .00593 .00347 0 .00086 0 |
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C2 .6149 .25 .7468 .00281 .00675 .00385 0 .00138 0 |
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O1 .0057 .75 .1393 .00595 .01195 .00651 0 .00393 0 |
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O2 .8457 .9620 .3089 .00599 .00775 .00790 .00307 .00230 .00022 |
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O3 .6383 .25 .5644 .00992 .01733 .00505 0 .00495 0 |
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O4 .6066 .4604 .8474 .00533 .00556 .00632 .00098 .00265 -.00030 |
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Whitlockite |
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Schroeder L W, Dickens B, Brown W E |
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Journal of Solid State Chemistry 22 (1977) 253-262 |
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Crystallographic studies of the role of Mg as a stabilizing impurity in |
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beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2 |
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Locality: synthetic |
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Sample: x = 0.11 Mg |
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Note: changed sign of O3(y) to match bond distances |
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_database_code_amcsd 0013351 |
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10.401 10.401 37.316 90 90 120 R3c |
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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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Ca1 -.2749 -.1423 .1666 .0084 .0084 .0093 -.0012 -.0001 .0046 |
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Ca2 -.3833 -.1772 -.0339 .0094 .0076 .0086 -.0002 -.0016 .0037 |
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Ca3 -.2737 -.1483 .0604 .0407 .0171 .0134 -.0076 -.0098 .0210 |
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CaM4 0 0 -.0804 .305 .0117 .0117 .0186 0 0 .0059 |
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MgM4 0 0 -.0804 .195 .0117 .0117 .0186 0 0 .0059 |
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CaM5 0 0 -.2653 .810 .0168 .0168 .0101 0 0 .0084 |
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MgM5 0 0 -.2653 .190 .0168 .0168 .0101 0 0 .0084 |
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P1 0 0 0 .0069 .0069 .0199 0 0 .0035 |
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P2 -.3124 -.1379 -.1312 .0104 .0113 .0088 .0012 .0015 .0074 |
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P3 -.3457 -.1529 -.2334 .0063 .0070 .0067 .0003 -.0004 .0030 |
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O1 -.2673 -.0863 -.0922 .0481 .0378 .0081 .0011 .0014 .0319 |
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O2 -.2383 -.2240 -.1445 .0368 .0362 .0150 .0064 .0080 .0324 |
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O3 -.2745 .0038 -.1525 .0107 .0094 .0085 .0008 .0010 .0030 |
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O4 -.4817 -.2394 -.1356 .0138 .0075 .0415 .0014 .0019 .0038 |
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O5 -.3997 -.0468 -.2211 .0139 .0184 .0102 -.0030 -.0022 .0120 |
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O6 -.4227 -.3038 -.2146 .0207 .0106 .0137 .0051 .0032 .0029 |
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O7 -.1787 -.0786 -.2251 .0070 .0097 .0242 -.0030 -.0039 .0042 |
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O8 -.3748 -.1785 -.2736 .0255 .0201 .0069 -.0009 -.0006 .0155 |
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O9 .0061 -.1363 -.0128 .0179 .0104 .0512 .0000 .0149 .0083 |
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O10 0 0 .0407 .0286 .0286 .020 0 0 .0143 |
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Whitlockite |
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Schroeder L W, Dickens B, Brown W E |
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Journal of Solid State Chemistry 22 (1977) 253-262 |
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Crystallographic studies of the role of Mg as a stabilizing impurity in |
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beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2 |
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Locality: synthetic |
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Sample: x = 0.29 Mg |
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_database_code_amcsd 0013352 |
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10.337 10.337 37.068 90 90 120 R3c |
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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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Ca1 -.2730 -.1420 .1665 .0075 .0076 .0070 -.0011 -.0003 .0041 |
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Ca2 -.3840 -.1769 -.0348 .0087 .0066 .0075 -.0005 -.0024 .0034 |
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Ca3 -.2738 -.1480 .0595 .0307 .0149 .0140 -.0079 -.0103 .0174 |
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CaM4 0 0 -.0780 .5 .0127 .0127 .0134 0 0 .0064 |
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MgM5 0 0 -.2652 .0042 .0042 .0044 0 0 .0021 |
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P1 0 0 0 .0056 .0056 .0120 0 0 .0028 |
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P2 -.3133 -.1389 -.1310 .0073 .0075 .0059 .0008 .0009 .0046 |
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P3 -.3439 -.1514 -.2347 .0048 .0059 .0055 .0002 .0001 .0024 |
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O1 -.2606 -.0820 -.0924 .0289 .0215 .0069 -.0008 -.0017 .0162 |
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O2 -.2430 -.2287 -.1450 .0206 .0201 .0137 .0036 .0058 .0169 |
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O3 -.2766 -.0002 -.1537 .0081 .0071 .0075 .0017 .0004 .0025 |
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O4 -.4857 -.2404 -.1333 .0089 .0074 .0150 .0015 .0045 .0034 |
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O5 -.3964 -.0434 -.2222 .0107 .0153 .0100 -.0034 -.0019 .0095 |
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O6 -.4200 -.3004 -.2145 .0127 .0090 .0114 .0041 .0020 .0013 |
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O7 -.1741 -.0767 -.2279 .0048 .0084 .0085 -.0003 -.0002 .0033 |
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O8 -.3789 -.1821 -.2748 .0112 .0117 .0058 -.0012 -.0015 .0056 |
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O9 .0047 -.1378 -.0135 .0145 .0082 .0371 -.0003 .0102 .0068 |
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O10 0 0 .0414 .0131 .0131 .0141 0 0 .0066 |
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Ca5(PO4)2SiO4 |
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Dickens B, Brown W E |
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Tschermaks Mineralogische und Petrographische Mitteilungen 16 (1971) 1-27 |
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The crystal structure of Ca5(PO4)2SiO4 (silico-carnotite) |
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_database_code_amcsd 0015639 |
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6.737 15.508 10.132 90 90 90 Pnma |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 .0401 .25 .1840 .005784 .000655 .005504 0 .001209 0 |
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Ca2 .1685 -.1077 .1643 .005288 .000811 .001680 .000120 .000879 .000302 |
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Ca3 .3680 .0922 .0647 .003250 .000572 .002046 .000096 .000623 -.000159 |
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PM .0253 .25 .5778 .005288 .000083 .000633 0 -.000330 0 |
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PG .3512 .0717 .3688 .5 .002754 .000395 .001120 .000909 .000110 .000064 |
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SiG .3512 .0717 .3688 .5 .002754 .000395 .001120 .000909 .000110 .000064 |
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O1 .2564 .25 .5791 .009915 .001351 .004871 0 -.002930 0 |
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O2 -.0679 .25 .4359 .007711 .000894 .001948 0 .000073 0 |
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O3 -.0441 .1660 .6459 .014321 .000665 .001973 -.000574 .001282 .000239 |
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O4 .4080 -.0058 .2741 .005728 .000624 .002460 .000407 .000513 .000175 |
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O5 .1877 .0434 .4743 .002644 .000738 .002240 -.000287 .000073 .000143 |
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O6 .2740 .1487 .2771 .005949 .000509 .001778 .000359 .000293 .000032 |
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O7 .5308 .1111 .4542 .002864 .001653 .002362 -.000191 -.000147 .000207 |
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Stanfieldite |
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Dickens B, Brown W E |
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Tschermaks Mineralogische und Petrographische Mitteilungen 16 (1971) 79-104 |
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The crystal structure of Ca7Mg9(Ca,Mg)2(PO4)12 |
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Locality: synthetic |
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_database_code_amcsd 0015640 |
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22.8410 9.994 17.088 90 99.63 90 C2/c |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca1 0 .1043 .25 .000345 .002128 .000810 0 .000277 0 |
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Ca2 .18664 .34813 .43359 .000468 .001076 .000405 .000133 .000145 .000059 |
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Ca3 .33977 .45242 .06518 .000532 .002578 .000749 .000411 -.000165 -.000594 |
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Ca4 .41099 .08359 .39193 .000389 .001827 .000335 .000244 .000132 .000282 |
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Ca .06623 .1043 .08842 .51 .000932 .006358 .001277 .000955 .000382 .000223 |
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Mg .06623 .1043 .08842 .49 .000932 .006358 .001277 .000955 .000382 .000223 |
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Mg1 0 .5734 .25 .000296 .002128 .001180 0 .000376 0 |
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Mg2 .23620 .1334 .13010 .000306 .001277 .000396 .000689 .000119 -.000030 |
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Mg3 .39329 .3522 .26416 .000409 .002478 .001251 .000411 .000362 .000698 |
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Mg4 .23448 .3824 .22490 .000355 .001452 .000291 -.000122 .000046 -.000074 |
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Mg5 .42031 .0906 .05163 .000281 .001627 .000555 -.000089 .000099 .000045 |
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P1 .31679 .38196 .39954 .000251 .001101 .000273 .000100 .000099 .000045 |
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P2 .16277 .11525 .27448 .000237 .000826 .000379 -.000078 .000119 -.000045 |
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P3 .36202 .0802 .21366 .000187 .001277 .000238 -.000044 .000119 .000000 |
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P4 .19428 .37852 .02436 .000212 .001076 .000229 .000089 .000053 .000030 |
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P5 -.00032 .3504 .09497 .000365 .001277 .000493 -.000122 .000033 .000178 |
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P6 .47412 .3632 .11792 .000207 .001327 .001268 -.000089 .000152 -.000223 |
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O1 .2567 .4158 .3448 .000256 .001977 .000388 .000144 .000040 -.000119 |
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O2 .3015 .3203 .4749 .000986 .003504 .000617 .000555 .000481 .000876 |
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O3 .3571 .2922 .3602 .000444 .001877 .000705 .000455 .000231 -.000104 |
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O4 .3450 .5221 .4192 .000419 .001602 .001057 -.000122 .000079 -.000386 |
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O5 .1011 .1211 .2228 .000301 .004255 .001145 -.000300 -.000066 .000148 |
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O6 .1627 .1627 .3593 .000789 .002002 .000440 -.000433 .000270 -.000074 |
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O7 .2079 .1899 .2341 .000458 .001352 .000705 -.000078 .000329 -.000193 |
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O8 .1819 -.0354 .2825 .000375 .000901 .000969 .000022 .000297 -.000030 |
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O9 .3774 .0034 .1425 .000458 .001827 .000528 -.000133 .000244 -.000178 |
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O10 .4195 .1532 .2574 .000232 .001927 .000458 -.000255 .000007 -.000089 |
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O11 .3413 -.0093 .2764 .000365 .002253 .000440 -.000300 .000112 .000312 |
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O12 .3172 .1910 .1860 .000316 .001827 .000617 .000189 .000007 -.000059 |
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O13 .2442 .4176 -.0216 .000375 .002503 .000546 -.001822 .000297 -.000297 |
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O14 .2234 .3308 .1074 .000641 .001652 .000238 .000489 .000013 .000015 |
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O15 .1522 .2734 -.0204 .000286 .001402 .000793 .000011 .000013 -.000252 |
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O16 .1574 .5058 .0303 .000355 .001126 .000705 .000311 .000112 .000089 |
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O17 -.0527 .3971 .0316 .000592 .003004 .000705 .000444 -.000099 .000089 |
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O18 .0568 .3479 .0572 .000592 .004005 .000793 -.000144 .000389 .000297 |
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O19 -.0094 .2111 .1268 .000690 .002753 .001321 -.000444 -.000198 .001039 |
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O20 .0105 .4551 .1612 .000690 .003504 .000881 -.000411 .000152 -.000891 |
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O21 .4288 .4061 .1690 .001134 .003004 .003083 .000778 .001384 .001633 |
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O22 .4501 .4204 .0359 .002169 .003254 .001850 .000667 .000264 .000445 |
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O23 .5340 .4263 .1530 .000306 .002503 .003876 .000000 -.000395 -.001336 |
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O24 .4814 .2095 .1178 .000414 .001502 .001585 -.000144 -.000066 -.000148 |
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