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Matulaite |
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Kampf A R, Mills S J, Rumsey M S, Spratt J, Favreau G |
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Mineralogical Magazine 76 (2012) 517-534 |
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The crystal structure determination and redefinition of |
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matulaite, Fe3+Al7(PO4)4(PO3OH)2(OH)8(H2O)8*8H2O |
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Locality: Bachman mine, Hellertown, Northampton County, Pennsylvania, USA |
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_database_code_amcsd 0018885 |
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10.604 16.608 20.647 90 98.848 90 P2_1/n |
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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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Fe .5012 .84428 .24566 .71 .0372 .030 .025 .059 -.0006 .0158 -.0004 |
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Al .5012 .84428 .24566 .29 .0372 .030 .025 .059 -.0006 .0158 -.0004 |
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Al1 .3876 .0873 .3597 .0383 .026 .028 .062 -.007 .011 -.002 |
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Al2 .2319 .0902 .2028 .0353 .024 .033 .050 -.007 .009 .004 |
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Al3 .1005 .9439 .1514 .0448 .040 .038 .060 -.001 .017 .004 |
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Al4 -.0023 .8432 .2441 .0442 .036 .030 .071 .000 .021 .001 |
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Al5 .8992 .7481 .3413 .0419 .036 .031 .059 -.002 .008 -.010 |
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Al6 .7292 .0974 .2053 .0334 .028 .020 .056 -.002 .019 .001 |
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Al7 .6080 .5915 .1391 .0387 .027 .029 .065 .001 .021 .000 |
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P1 .3633 .6817 .1786 .0410 .031 .039 .057 .000 .021 .002 |
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P2 .6361 .0028 .3210 .0445 .033 .031 .072 .001 .015 .000 |
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P3 .2521 .9354 .2955 .0438 .038 .041 .055 -.008 .015 -.002 |
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P4 .7467 .7492 .1964 .0397 .034 .035 .053 -.003 .016 -.006 |
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P5 .6318 .7209 .3690 .0436 .031 .039 .062 .001 .012 .002 |
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P6 .3725 .9736 .1266 .0434 .036 .038 .060 .002 .019 -.002 |
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O1 .3686 .7705 .1970 .041 .044 .001 .077 .007 .004 .003 |
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O2 .4709 .6614 .1386 .044 .035 .029 .069 -.008 .016 -.005 |
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O3 .3784 .6267 .2398 .038 .037 .047 .032 -.011 .013 .006 |
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O4 .2331 .6645 .1354 .037 .030 .027 .055 -.002 .013 -.002 |
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O5 .6341 .9159 .2977 .037 .029 .028 .055 -.006 .006 -.002 |
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O6 .7643 .0173 .3651 .040 .033 .031 .054 .005 .004 .003 |
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O7 .6205 .0618 .2631 .044 .037 .039 .057 .012 .007 .015 |
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O8 .5281 .0186 .3613 .045 .018 .037 .080 .001 .014 .012 |
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O9 .3699 .8847 .2948 .044 .015 .056 .067 .006 .021 .001 |
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O10 .2708 .9990 .3492 .040 .038 .033 .050 -.004 .012 -.003 |
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O11 .1342 .8855 .3046 .045 .040 .050 .048 -.009 .017 -.007 |
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O12 .2200 .9788 .2285 .039 .034 .027 .061 -.012 .023 -.005 |
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O13 .8613 .7966 .1844 .048 .038 .031 .080 -.014 .020 .009 |
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O14 .6300 .8041 .1957 .047 .047 .024 .078 .007 .031 -.003 |
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O15 .7227 .6816 .1450 .046 .035 .040 .067 -.014 .016 -.004 |
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O16 .7807 .7094 .2660 .044 .045 .045 .042 -.008 .005 .003 |
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O17 .5406 .7605 .3166 .041 .028 .017 .078 .003 .011 .006 |
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O18 .7611 .7638 .3867 .042 .036 .019 .073 .000 .019 -.006 |
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O19 .6514 .6320 .3513 .041 .045 .000 .081 .002 .026 .001 |
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Oh20 .5710 .7251 .4327 .043 .032 .036 .068 -.001 .025 -.002 |
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H20 .497 .706 .442 .052 |
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O21 .4658 .9275 .1770 .048 .048 .031 .065 .004 .010 -.012 |
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O22 .3512 .0605 .1473 .044 .043 .034 .060 .011 .017 -.001 |
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O23 .2430 .9307 .1086 .045 .029 .046 .064 .001 .018 -.001 |
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Oh24 .4341 .9799 .0634 .057 .053 .049 .074 .010 .028 -.011 |
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H24 .497 .952 .050 .068 |
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Oh25 .3766 .1063 .2680 .040 .039 .010 .071 -.010 .010 .003 |
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H25 .405 .156 .263 .048 |
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Oh26 .0935 .0554 .1400 .045 .053 .035 .051 -.010 .019 -.007 |
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H26 .105 .052 .098 .054 |
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Oh27 -.0349 .9436 .2045 .049 .019 .032 .103 .006 .027 .042 |
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H27 -.115 .926 .207 .059 |
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Oh28 1.0297 .7445 .2869 .041 .023 .034 .063 .004 -.008 .001 |
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H28 1.079 .704 .306 .050 |
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Oh29 .6264 .5779 .2317 .043 .031 .021 .082 .004 .023 -.001 |
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H29 .559 .606 .239 .052 |
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Oh30 -.1037 .8554 .3109 .042 .045 .022 .061 -.001 .013 -.001 |
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H30 -.165 .893 .296 .050 |
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Oh31 .9029 .6380 .3564 .045 .038 .031 .068 -.011 .014 .008 |
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H31 .975 .609 .363 .054 |
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Oh32 .1051 .8351 .1783 .037 .021 .045 .053 -.004 .030 .001 |
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H32 .176 .809 .169 .044 |
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OW33 .5830 .5976 .0447 .049 .044 .042 .060 -.006 .008 -.009 |
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H33A .636 .626 .022 .059 |
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H33B .529 .571 .014 .059 |
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OW34 .4867 .5005 .1236 .048 .043 .033 .070 -.004 .018 .013 |
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H34A .409 .478 .127 .057 |
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H34B .545 .471 .150 .057 |
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OW35 .5149 .1740 .3832 .057 .039 .040 .096 -.012 .028 -.025 |
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H35A .594 .169 .373 .068 |
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H35B .494 .226 .381 .068 |
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OW36 .2286 .2019 .1676 .050 .051 .045 .057 .013 .012 .002 |
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H36A .150 .207 .145 .061 |
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H36B .247 .149 .171 .061 |
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OW37 1.0154 .7719 .4166 .056 .060 .036 .073 -.003 .012 .006 |
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H37A 1.068 .814 .425 .068 |
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H37B 1.017 .745 .454 .068 |
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OW38 -.0100 .9234 .0741 .060 .064 .032 .082 .003 .005 -.002 |
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H38A -.031 .968 .051 .072 |
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H38B -.007 .882 .048 .072 |
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OW39 .3895 .0707 .4530 .045 .049 .028 .059 -.005 .012 -.015 |
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H39A .450 .083 .487 .054 |
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H39B .400 .018 .444 .054 |
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OW40 .7240 .9903 .1641 .050 .044 .021 .090 .004 .024 -.006 |
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H40A .656 .961 .173 .060 |
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H40B .776 .955 .148 .060 |
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OW41 .7157 .7145 .5412 .073 .079 .060 .087 .001 .035 .002 |
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H41A .693 .736 .578 .088 |
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H41B .797 .730 .540 .088 |
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OW42 .8197 .9077 .4752 .066 .044 .078 .086 .007 .036 .013 |
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H42A .736 .912 .478 .080 |
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H42B .826 .915 .432 .080 |
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OW43 .5305 .1139 .5613 .067 .047 .078 .077 .009 .017 .007 |
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H43A .538 .099 .604 .080 |
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H43B .611 .126 .554 .080 |
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OW44 .7394 .6636 -.0272 .081 .068 .088 .088 .019 .018 .016 |
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H44A .741 .671 -.070 .097 |
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H44B .77 .614 -.016 .097 |
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OW45 .9833 .7215 .5366 .098 .124 .057 .121 -.030 .038 -.015 |
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H45A 1.047 .685 .545 .118 |
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H45B .911 .695 .522 .118 |
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OW46 -.1771 .0363 .0331 .085 .086 .072 .093 .004 .000 .012 |
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H46A -.261 .038 .039 .102 |
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H46B -.176 .062 -.007 .102 |
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OW47 -.1552 .8153 -.0063 .092 .080 .075 .111 -.020 -.010 -.019 |
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H47A -.19 .863 .004 .110 |
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H47B -.13 .788 .031 .110 |
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OW48 .352 .0974 -.0218 .113 .123 .089 .126 .029 .020 .003 |
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H48A .34 .074 -.062 .135 |
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H48B .38 .057 .008 .135 |
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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