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Whitlockite |
 |
Calvo C, Gopal R |
 |
American Mineralogist 60 (1975) 120-133 |
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The crystal structure of whitlockite from the Palermo quarry |
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_database_code_amcsd 0000445 |
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10.330 10.330 37.103 90 90 120 R3c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 0 0 0 .587 .0059 .0059 .0080 .0030 0 0 |
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Fe 0 0 0 .413 .0059 .0059 .0080 .0030 0 0 |
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Ca1 .2794 .1457 .5664 .0091 .0036 .0105 .0051 -.0004 -.0009 |
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Ca2 .3871 .1794 .7687 .0095 .0075 .0102 .0042 -.0020 -.0007 |
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Ca3 .2887 .1545 .6737 .0358 .0176 .0182 .0206 -.0119 -.0086 |
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Ca4 0 0 .8125 .095 .019 |
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P1 .3166 .1426 .8652 .0090 .0079 .0090 .0053 .0006 -.0001 |
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P2 .3501 .1570 .9683 .0067 .0073 .0076 .0032 .0006 .0003 |
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P3 0 0 .7547 .810 .010 |
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P4 0 0 .7344 .190 .002 |
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O1 .2728 .0910 .8261 .0230 .0220 .0115 .0138 .0011 .0009 |
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O2 .2456 .2317 .8788 .0170 .0190 .0194 .0147 .0027 .0016 |
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O3 .2729 .0014 .8874 .0110 .0060 .0117 .0023 -.0026 .0017 |
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O4 .4889 .2417 .8698 .0070 .0080 .0225 .0032 -.0008 .0011 |
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O5 .3991 .0475 .9550 .0110 .0160 .0129 .0095 -.0012 .0003 |
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O6 .4158 .4034 .9476 .0120 .0080 .0205 .0022 .0030 .0044 |
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O7 .1779 .0783 .9642 .0060 .0100 .0157 .0034 .0017 .0020 |
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O8 .4013 .1951 .0080 .0230 .0160 .0087 .0122 -.0015 .0006 |
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O9 0 0 .7982 .810 .038 |
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O10 -.0192 .1309 .7422 .809 .012 |
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O11 0 0 .6934 .190 .019 |
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O12 -.0001 .1374 .7499 .191 .012 |
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Whitlockite |
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Hughes J M, Jolliff B L, Rakovan J |
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American Mineralogist 93 (2008) 1300-1305 |
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The crystal chemistry of whitlockite and merrillite and the dehydrogenation of whitlockite to merrillite |
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Locality: Palermo Mine, North Groton, Grafton County, New Hampshire |
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_database_code_amcsd 0004622 |
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10.3612 10.3612 37.096 90 90 120 R3c |
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atom x y z occ Uiso |
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Mg 0 0 0 .571 .0089 |
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Fe 0 0 0 .429 .0089 |
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CaB1 .27895 .14521 .56616 .01015 |
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CaB2 .38756 .17949 .76821 .01128 |
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CaB .28589 .15301 .67340 .02297 |
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PB1 .31608 .14232 .86487 .00908 |
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PB2 .34973 .15633 .96794 .00909 |
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OIB1 .2719 .0913 .82566 .0199 |
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OIIB1 .24554 .23150 .87850 .0154 |
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OIIB3 .27315 .00089 .88698 .0118 |
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OIIB5 .48750 .24141 .86869 .0139 |
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OIIB2 .39897 .04698 .95475 .0138 |
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OIIB4 .41720 .30286 .94715 .0170 |
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OIIB6 .17844 .07904 .96333 .0121 |
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OIB2 .3989 .19368 .00765 .0174 |
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OHIA 0 0 .7974 .693 .034 |
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PA 0 0 .75472 .725 .0128 |
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OIIA -.0230 .1290 .7409 .57 .0111 |
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CaIIA 0 0 .8111 .181 .038 |
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PA' 0 0 .73290 .275 .0048 |
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OIA' 0 0 .6923 .307 .011 |
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OIIA' -.0068 .1359 .7484 .43 .0115 |
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Whitlockite |
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Hughes J M, Jolliff B L, Rakovan J |
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American Mineralogist 93 (2008) 1300-1305 |
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The crystal chemistry of whitlockite and merrillite and the |
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dehydrogenation of whitlockite to merrillite |
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Locality: Tip Top Pegmatite, Custer County, South Dakota |
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_database_code_amcsd 0004623 |
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10.3477 10.3477 37.077 90 90 120 R3c |
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atom x y z occ Uiso |
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CaIIB1 .28086 .14684 .56524 .01064 |
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CaIIB2 .38857 .18041 .76783 .01180 |
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CaIB .29316 .15677 .67249 .02103 |
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CaIIA' 0 0 .804 .061 .16 |
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Mg 0 0 0 .986 .0092 |
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Fe 0 0 0 .014 .0092 |
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PB1 .31789 .14369 .86415 .00928 |
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PB2 .35105 .15782 .96743 .00905 |
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OIB1 .27590 .09227 .82502 .0176 |
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OIIB1 .24752 .23409 .87751 .0153 |
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OIIB3 .27268 .00219 .88649 .0119 |
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OIIB5 .48953 .24215 .86839 .0127 |
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OIIB2 .39930 .04767 .95395 .0141 |
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OIIB4 .41485 .30319 .94625 .0158 |
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OIIB6 .17944 .07920 .96426 .0110 |
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OIB2 .40594 .19802 .00678 .0145 |
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OHIA 0 0 .79603 .890 .0281 |
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PA 0 0 .75338 .961 .0137 |
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OIIA -.0254 .1266 .7394 .66 .0115 |
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PA' 0 0 .7306 .039 .000 |
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OIA' 0 0 .6900 .110 .035 |
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OIIA' -.0111 .1350 .7463 .34 .0138 |
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| |
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Whitlockite |
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Hughes J M, Jolliff B L, Rakovan J |
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American Mineralogist 93 (2008) 1300-1305 |
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The crystal chemistry of whitlockite and merrillite and the |
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dehydrogenation of whitlockite to merrillite |
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Locality: synthetic |
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Note: Standard temperature and pressure |
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_database_code_amcsd 0004624 |
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10.3571 10.3571 37.138 90 90 120 R3c |
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atom x y z occ Uiso |
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CaIIB1 .28103 .14681 .56524 .01046 |
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CaIIB2 .38774 .18010 .76772 .01083 |
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CaIB .29481 .15772 .67220 .02000 |
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CaIIA' 0 0 .785 .060 .21 |
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Mg 0 0 0 .921 .0086 |
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Fe 0 0 0 .079 .0086 |
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PB1 .31784 .14377 .86425 .00902 |
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PB2 .35115 .15823 .96727 .00883 |
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OIB1 .27767 .09381 .82512 .0179 |
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OIIB1 .24695 .23366 .87756 .0145 |
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OIIB3 .27216 .00147 .88632 .0118 |
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OIIB5 .48960 .24229 .86891 .0146 |
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OIIB2 .39967 .04862 .95375 .0141 |
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OIIB4 .41517 .30397 .94640 .0158 |
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OIIB6 .17978 .07952 .96382 .0126 |
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OIB2 .40528 .19756 .00669 .0149 |
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OHIA 0 0 .79590 .870 .0259 |
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PA 0 0 .75349 .943 .0112 |
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PA' 0 0 .7305 .057 .001 |
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OIA' 0 0 .6889 .130 .049 |
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OIIA' -.02053 .12951 .74144 .0172 |
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| |
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Whitlockite |
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Hughes J M, Jolliff B L, Rakovan J |
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American Mineralogist 93 (2008) 1300-1305 |
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The crystal chemistry of whitlockite and merrillite and the |
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dehydrogenation of whitlockite to merrillite |
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Locality: synthetic |
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Note: Heated at 500 degrees C |
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_database_code_amcsd 0004625 |
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10.3597 10.3597 37.161 90 90 120 R3c |
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atom x y z occ Uiso |
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CaIIB1 .28105 .14678 .56529 .01021 |
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CaIIB2 .38763 .18007 .76769 .01061 |
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CaIB .29466 .15765 .67217 .02021 |
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CaIIA' 0 0 .794 .036 .09 |
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Mg 0 0 0 .916 .0080 |
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Fe 0 0 0 .084 .0080 |
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PB1 .31784 .14377 .86430 .00866 |
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PB2 .35111 .15826 .96727 .00865 |
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OIB1 .27761 .09418 .82513 .0180 |
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OIIB1 .24689 .23367 .87760 .0143 |
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OIIB3 .27196 .00130 .88626 .0116 |
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OIIB5 .48942 .24224 .86896 .0146 |
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OIIB2 .39968 .04875 .95375 .0139 |
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OIIB4 .41539 .30422 .94649 .0157 |
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OIIB6 .17993 .07962 .96367 .0129 |
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OIB2 .40458 .19726 .00667 .0149 |
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OHIA 0 0 .79602 .831 .0261 |
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PA 0 0 .75359 .926 .0111 |
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PA' 0 0 .7308 .074 .002 |
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OIA' 0 0 .6889 .169 .048 |
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OIIA' -.0200 .1305 .74108 .76 .0105 |
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| |
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Whitlockite |
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Tait K T, Barkley M C, Thompson R M, Origlieri M J, Evans S H, Prewitt C T, Yang H |
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The Canadian Mineralogist 49 (2011) 1065-1078 |
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Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada, |
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and its structural relationship with whitlockite-type compounds |
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Locality: Palermo #1 quarry, New Hampshire, USA |
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_database_code_amcsd 0018920 |
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10.3590 10.3590 37.0857 90 90 120 R3c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .29278 .15662 .67220 .02062 .03638 .01881 .01595 .02075 -.01259 -.00863 |
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Ca2 .28035 .14623 .56520 .00930 .01040 .00952 .00875 .00556 -.00041 -.00112 |
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Ca3 .38769 .18008 .76765 .00975 .01074 .00889 .00949 .00482 -.00238 -.00091 |
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Mg 0 0 -.00028 .62 .00842 .00824 .00824 .00880 .00412 0 0 |
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Fe 0 0 -.00028 .35 .00842 .00824 .00824 .00880 .00412 0 0 |
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Mn 0 0 -.00028 .02 .00842 .00824 .00824 .00880 .00412 0 0 |
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Al 0 0 -.00028 .02 .00842 .00824 .00824 .00880 .00412 0 0 |
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P1A 0 0 .75326 .85 .01108 .00742 .00742 .01842 .00371 0 0 |
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P1B 0 0 .73176 .15 .00001 .00001 .00001 .00001 .00000 0 0 |
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P2 .31690 .14343 .86428 .00802 .00854 .00890 .00737 .00493 .00116 .00122 |
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P3 .35083 .15788 .96718 .00818 .00864 .00901 .00704 .00453 .00001 .00041 |
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O1 .27579 .09357 .82513 .01713 .02506 .02073 .00765 .01299 .00020 -.00054 |
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O2 .24620 .23279 .87771 .01379 .01576 .01741 .01485 .01328 .00271 .00169 |
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O3 .27237 .00161 .88627 .01107 .01098 .00806 .01155 .00280 .00214 .00168 |
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O4 .48768 .24153 .86884 .01190 .00960 .00745 .01702 .00306 .00308 .00117 |
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O5 .40292 .19613 .00664 .01408 .02107 .01642 .00747 .01140 -.00222 -.00219 |
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O6 .39991 .04894 .95358 .01285 .01482 .01564 .01260 .01099 -.00076 -.00297 |
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O7 .41667 .30451 .94644 .01458 .01473 .01139 .01331 .00330 .00211 .00459 |
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O8 .17933 .07942 .96326 .01118 .00748 .00978 .01400 .00260 .00045 -.00039 |
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OH9 0 0 .79758 .85 .03592 .03017 .03017 .04742 .01508 0 0 |
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OH9B 0 0 .68932 .15 .02042 .01484 .01484 .03158 .00742 0 0 |
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O10 -.01931 .12946 .74202 .01738 .01831 .00950 .02690 .00887 .00857 .00398 |
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| |
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Whitlockite |
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Kostiner E, Rea J R |
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Acta Crystallographica B32 (1976) 250-253 |
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The crystal structure of manganese-whitlockite, Ca18Mn2H2(PO4)14 |
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Locality: synthetic |
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_database_code_amcsd 0009550 |
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10.438 10.438 37.150 90 90 120 R3c |
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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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Mn 0 0 0 .00208 .00208 .00013 .00104 0 0 |
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Ca1 .2954 .1585 .67216 .00871 .00455 .00025 .00504 -.00072 -.00050 |
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Ca2 .2813 .1464 .56572 .00229 .00232 .00014 .00122 -.00002 -.00004 |
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Ca3 .3874 .1798 .76784 .00278 .00211 .00014 .00128 -.00013 -.00005 |
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P1 0 0 .75426 .00263 .00263 .00038 .00131 0 0 |
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P2 .3166 .1431 .86498 .00208 .00186 .00014 .00116 .00001 .00002 |
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P3 .3524 .1590 .96737 .00180 .00208 .00012 .00082 .00002 .00004 |
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O1 .2798 .0955 .8259 .00495 .00443 .00016 .00278 .00009 .00010 |
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O2 .2449 .2318 .8783 .00428 .00413 .00024 .00315 .00014 .00003 |
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O3 .2708 .0006 .8868 .00287 .00208 .00014 .00110 .00014 .00020 |
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O4 .4868 .2415 .8711 .00223 .00174 .00027 .00079 .00016 .00002 |
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O5 .4017 .1953 .0075 .00492 .00321 .00014 .00211 -.00032 -.00008 |
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O6 .4020 .0512 .9542 .00348 .00394 .00018 .00257 -.00005 -.00002 |
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O7 .4174 .3063 .9473 .00403 .00272 .00015 .00085 .00017 .00020 |
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O8 .1817 .0802 .9629 .00195 .00253 .00021 .00091 -.00003 -.00011 |
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OH9 0 0 .7972 .00862 .00862 .00033 .00431 0 0 |
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O10 -.0182 .1303 .7425 .00410 .00247 .00040 .00226 .00046 .00029 |
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| |
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Whitlockite |
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Tsirlin A A, Dikarev E V, Shpanchenko R V, Antipov E V |
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Acta Crystallographica C62 (2006) i13-i15 |
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A new whitlockite, Ca8.42Na1.16V(PO4)7 |
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Locality: synthetic |
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_database_code_amcsd 0010333 |
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10.3273 10.3273 37.098 90 90 120 R3c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .47745 .94303 .366928 .936 .00863 .00882 .00833 .0090 .00449 .00078 .00014 |
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Ca2 .20426 .82509 .499885 .936 .00806 .00893 .00759 .00776 .00422 .00085 -.00043 |
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Ca3 .79266 .60531 .426576 .936 .00783 .0059 .0109 .0074 .00476 -.00024 .00287 |
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Na1 0 0 .45676 .29 .0116 .0122 .0122 .0105 .0061 0 0 |
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Na2 .79266 .60531 .426576 .29 .00783 .0059 .0109 .0074 .00476 -.00024 .00287 |
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V 1/3 2/3 .435576 .00602 .00558 .00558 .0069 .00279 0 0 |
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P1 2/3 1/3 .36911 .00679 .0055 .0055 .0094 .00274 0 0 |
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P2 .48571 .47541 .465697 .00599 .0062 .0061 .0064 .00367 .0001 .00009 |
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P3 .17400 .86029 .403712 .00643 .0060 .0063 .0072 .00322 .00003 .00021 |
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O1 2/3 1/3 .41030 .0115 .0124 .0124 .0096 .0062 0 0 |
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O2 .42872 .83736 .47201 .0096 .0070 .0070 .0137 .0028 .0006 .0019 |
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O3 .51579 .47258 .42569 .0087 .0091 .0094 .0072 .0043 .0002 -.0001 |
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O4 .27556 .99779 .38046 .0085 .0103 .0089 .0071 .0054 .0008 .0017 |
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O5 .24821 .75839 .40139 .0103 .0086 .0071 .0162 .0048 .0001 -.0004 |
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O6 .01562 .76711 .38913 .0120 .0066 .0143 .0128 .0033 -.0022 .0013 |
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O7 .63333 .55003 .48613 .0120 .0091 .0147 .0106 .0048 -.0031 -.0008 |
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O8 .52275 .32709 .35553 .0140 .0091 .0129 .0214 .0066 -.0046 -.0049 |
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O9 .17915 .91481 .44209 .0138 .0145 .0162 .0084 .0059 .0004 -.0006 |
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O10 .37735 .31579 .47842 .0106 .0126 .0080 .0105 .0045 .0018 .0001 |
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| |
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Whitlockite |
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Gopal R, Calvo C, Ito J, Sabine W K |
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Canadian Journal of Chemistry 52 (1974) 1155-1164 |
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Crystal structure of synthetic Mg-whitlockite, Ca18Mg2H2(PO4)14 |
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Locality: synthetic |
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_database_code_amcsd 0012160 |
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10.350 10.350 37.085 90 90 120 R3c |
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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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CaIB .2951 .1580 .6720 .0251 .0147 .0141 .0145 -.0098 -.0070 |
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CaIIB1 .2810 .1468 .5648 .0089 .0084 .0078 .0044 -.0010 -.0013 |
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CaIIB2 .3880 .1800 .7676 .0091 .0079 .0081 .0040 -.0018 .0002 |
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Mg 0 0 0 .0068 .0068 .0080 .0034 0 0 |
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PA 0 0 .7531 .0079 .0079 .0113 .00395 0 0 |
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PB1 .3180 .1433 .8641 .0070 .0062 .0061 .0032 .0003 .0000 |
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PB2 .3511 .1578 .9674 .0056 .0055 .0055 .0019 .0006 .0011 |
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OHIA 0 0 .7957 .031 .031 .008 .0155 0 0 |
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OIIA -.0219 .1290 .7407 .017 .009 .018 .009 .007 .005 |
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OIB1 .2758 .0910 .8250 .017 .016 .006 .009 .001 -.001 |
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OIIB1 .2477 .2334 .8773 .012 .011 .011 .009 .000 -.001 |
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OIIB3 .2736 .0025 .8866 .011 .008 .008 .004 -.000 .001 |
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OIIB5 .4892 .2421 .8685 .005 .010 .014 .005 .004 .002 |
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OIB2 .4063 .1980 .0065 .012 .011 .006 .005 -.002 -.001 |
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OIIB2 .3994 .0477 .9539 .007 .014 .009 .007 .000 .000 |
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OIIB4 .4151 .3037 .9460 .013 .010 .011 .003 .000 .002 |
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OIIB6 .1781 .0782 .9643 .010 .012 .008 .008 -.000 -.001 |
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|
| Download AMC data (View Text File)
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| |
|
Whitlockite |
|
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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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Whitlockite |
|
Schroeder L W, Dickens B, Brown W E |
| |
Journal of Solid State Chemistry 22 (1977) 253-262 |
|
Crystallographic studies of the role of Mg as a stabilizing impurity in |
|
beta-Ca3(PO4)2. II. Refinement of Mg-containing beta-Ca3(PO4)2 |
|
Locality: synthetic |
|
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 |
|
O9 .0047 -.1378 -.0135 .0145 .0082 .0371 -.0003 .0102 .0068 |
|
O10 0 0 .0414 .0131 .0131 .0141 0 0 .0066 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Whitlockite |
|
Gopal R, Calvo C |
| |
Nature Physical Science 237 (1972) 30-32 |
|
Structural relationship of whitlockite and beta-Ca3(PO4)2 |
|
Locality: Palermo Quarry |
|
Sample: Heated |
|
_database_code_amcsd 0014685 |
|
10.324 10.324 37.103 90 90 120 R3c |
|
atom x y z occ Uiso |
|
CaIB .2751 .1477 .67461 .0127 |
|
CaIIB1 .2752 .1437 .56771 .0061 |
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CaIIB2 .3804 .1757 .76879 .0075 |
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CaIIA 0 0 .8119 .267 .013 |
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Fe 0 0 0 .2 .0240 |
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Mg 0 0 0 .8 .0240 |
|
PA 0 0 .7328 .009 |
|
PB1 .3142 .1400 .86505 .0064 |
|
PB2 .3432 .1526 .96910 .0058 |
|
OIB1 .2665 .0860 .8265 .013 |
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OIIB1 .2479 .2325 .8796 .013 |
|
OIIB3 .2773 .0116 .8880 .006 |
|
OIIB5 .4877 .2412 .8678 .010 |
|
OIB2 .3782 .1832 .0091 .010 |
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OIIB2 .3962 .0444 .9564 .009 |
|
OIIB4 .4180 .3018 .9488 .014 |
|
OIIB6 .1726 .0762 .9625 .009 |
|
OIA 0 0 .6912 .010 |
|
OIIA -.0082 .1367 .7463 .017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Whitlockite |
|
Gopal R, Calvo C |
| |
Nature Physical Science 237 (1972) 30-32 |
|
Structural relationship of whitlockite and beta-Ca3(PO4)2 |
|
Locality: Palermo Quarry |
|
Sample: Unheated, T = 293 K, hexagonal cell |
|
Note: CaIIB1(z) changed |
|
_database_code_amcsd 0014686 |
|
10.330 10.330 37.103 90 90 120 R3c |
|
atom x y z occ Uiso |
|
CaIB .2884 .1541 .67330 .0249 |
|
CaIIB1 .2593 .1455 .56593 .0074 |
|
CaIIB2 .3871 .1794 .76822 .0081 |
|
CaIIA 0 0 .8119 .083 .026 |
|
Mg 0 0 0 .8 .0125 |
|
Fe 0 0 0 .2 .0125 |
|
PA1 0 0 .7328 .167 .003 |
|
PA2 0 0 .7542 .833 .0102 |
|
PB1 .3162 .1423 .86472 .0075 |
|
PB2 .3497 .1567 .96786 .0065 |
|
OIB1 .2722 .0905 .8256 .015 |
|
OIIB1 .2456 .2316 .8784 .014 |
|
OIIB3 .2734 .0015 .8869 .010 |
|
OIIB5 .4885 .2419 .8695 .008 |
|
OIB2 .4012 .1952 .0073 .014 |
|
OIIB2 .3993 .0478 .9544 .012 |
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OIIB4 .4160 .3036 .9469 .012 |
|
OIIB6 .1780 .0781 .9639 .008 |
|
OIA1 0 0 .6914 .17 .030 |
|
OIA2 0 0 .7976 .83 .009 |
|
OIIA1 -.0169 .1349 .7432 .17 .013 |
|
OIIA2 -.0174 .1319 .7428 .83 .025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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