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Bakhchisaraitsevite |
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Yakubovich O V, Massa W, Liferovich R P, Pakhomovsky Y A |
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The Canadian Mineralogist 38 (2000) 831-838 |
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The crystal structure of bakhchisaraitsevite, |
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[Na2(H2O)2]{(Mg4.5Fe0.5)(PO4)4(H2O)5}, a new mineral species of |
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hydrothermal origin from the Kovdor phoscorite - carbonatite complex, Russia |
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Locality: Kovdor phoscorite - carbonatite complex, Russia |
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_database_code_amcsd 0005687 |
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8.3086 12.906 17.486 90 102.01 90 P2_1/c |
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atom x y z occ Uiso |
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Mg1 -.13637 -.07430 .44872 .767 .0067 |
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Fe1 -.13637 -.07430 .44872 .233 .0067 |
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Mg2 .21678 -.08847 .26602 .883 .0062 |
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Fe2 .21678 -.08847 .26602 .117 .0062 |
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Mg3 .31471 .17700 .26855 .910 .0060 |
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Fe3 .31471 .17700 .26855 .090 .0060 |
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Mg4 .30351 -.31843 .25206 .943 .0054 |
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Fe4 .30351 -.31843 .25206 .057 .0054 |
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Mg5 -.18402 -.09404 .24526 .969 .0058 |
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Fe5 -.18402 -.09404 .24526 .031 .0058 |
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P1 .04373 .07984 .35341 .0049 |
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P2 .03566 -.25540 .35853 .0051 |
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P3 .55106 .34764 .36123 .0079 |
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P4 -.42473 .00711 .35771 .0066 |
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Na1 .16505 .70359 .05837 .0221 |
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Na2 -.40446 .14046 .53562 .0304 |
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O1 .02926 -.18673 .42911 .0102 |
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O2 -.34867 .03660 .44224 .0131 |
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O3 .02394 .04749 .43601 .0074 |
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O4 -.28976 -.06189 .33479 .0103 |
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O5 .55835 .46566 .37550 .0108 |
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O6 .02633 -.01600 .30043 .0068 |
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O7 .18998 -.22723 .32508 .0076 |
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O8 .59606 .29045 .43881 .0142 |
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O9 .67195 .32070 .30722 .0085 |
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O10 .04596 -.37083 .38160 .0084 |
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O11 -.58065 -.05757 .34911 .0126 |
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O12 -.45943 .10304 .30425 .0078 |
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O13 -.11993 -.23818 .29423 .0075 |
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O14 .37649 .31992 .31694 .0077 |
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O15 -.09132 .15944 .32326 .0075 |
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O16 .21202 .13008 .35773 .0083 |
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OW1 .23229 .04585 .19733 .0079 |
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H1 .295 .025 .168 .028 |
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H2 .141 .066 .170 .028 |
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OW2 -.01579 -.13758 .17512 .0093 |
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H3 .012 -.203 .178 .026 |
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H4 -.023 -.116 .129 .026 |
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OW3 .45950 .22384 .17696 .0099 |
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H5 .450 .193 .133 .036 |
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H6 .444 .288 .169 .036 |
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OW4 .26955 -.45535 .31726 .0081 |
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H7 .206 -.428 .344 .037 |
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H8 .361 -.480 .341 .037 |
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OW5 .29515 .17696 .50720 .0164 |
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H9 .300 .242 .512 .041 |
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H10 .288 .167 .458 .041 |
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OW6 .58900 .62982 .46553 .0268 |
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H11 .524 .651 .494 .059 |
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H12 .568 .568 .449 .059 |
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H13 .665 .600 .498 .059 |
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OW7a -.0410 .8835 .0259 .43 .0286 |
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H14 .018 .887 -.012 .069 |
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OW7b .0697 .8956 .0370 .57 .0286 |
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H15 -.139 .903 .008 .43 .069 |
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H16 .167 .920 .047 .57 .069 |
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Gladiusite |
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Sokolova E V, Hawthorne F C, McCammon C A, Liferovich R P |
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The Canadian Mineralogist 39 (2001) 1121-1130 |
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The crystal structure of gladiusite, (Fe,Mg)4Fe2(PO4)(OH)11(H2O) |
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_database_code_amcsd 0005729 |
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16.950 11.650 6.2660 90 90.000 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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Fe1 .0742 .5653 .624 .0088 .0085 .0101 .0079 .0005 .0082 -.0019 |
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Fe2 .0697 .5672 .124 .48 .0088 .0085 .0101 .0079 .0005 .0082 -.0019 |
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Mn2 .0697 .5672 .124 .05 .0088 .0085 .0101 .0079 .0005 .0082 -.0019 |
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Mg2 .0697 .5672 .124 .45 .0088 .0085 .0101 .0079 .0005 .0082 -.0019 |
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Fe3 .2382 .0034 .623 .0072 .0061 .0092 .0061 .0006 -.0009 .0072 |
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Fe4 .2326 .0105 .118 .50 .0072 .0061 .0092 .0061 .0006 -.0009 .0072 |
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Mg4 .2326 .0105 .118 .50 .0072 .0061 .0092 .0061 .0006 -.0009 .0072 |
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Fe5 .1152 .8388 .871 .0074 .0074 .0088 .0060 .0001 .0009 .0000 |
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Fe6 .1098 .8448 .378 .12 .0074 .0074 .0088 .0060 .0001 .0009 .0000 |
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Mg6 .1098 .8448 .378 .74 .0074 .0074 .0088 .0060 .0001 .0009 .0000 |
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P -.0593 .7281 .374 .0158 .0135 .0162 .0178 .0019 -.0022 -.0176 |
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OH1 .118 .9641 .636 .0117 .0144 .0120 .0087 .0014 .0058 -.0090 |
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OH2 .114 .957 .136 .0117 .0144 .0120 .0087 .0014 .0058 -.0090 |
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OH3 .229 .122 .871 .0149 .0150 .0144 .0154 .0022 -.0093 -.0060 |
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OH4 .229 .112 .396 .0149 .0150 .0144 .0154 .0022 -.0093 -.0060 |
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OH5 .1214 .728 .617 .0119 .0142 .0079 .0135 .0004 -.0134 -.0053 |
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OH6 .132 .726 .116 .0119 .0142 .0079 .0135 .0004 -.0134 -.0053 |
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OH7 .144 .495 .866 .0237 .0186 .0385 .0139 .0095 -.0046 -.0324 |
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OH8 .143 .507 .385 .0237 .0186 .0385 .0139 .0095 -.0046 -.0324 |
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OH9 .235 .879 .868 .0110 .0133 .0095 .0102 .0004 -.0046 -.0036 |
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OH10 .232 .886 .358 .0110 .0133 .0095 .0102 .0004 -.0046 -.0036 |
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O11 -.0159 .8456 .392 .0137 .0115 .0226 .0069 .0006 -.0101 -.0009 |
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Wat12 -.0002 .834 .899 .0137 .0115 .0226 .0069 .0006 -.0101 -.0009 |
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OH13 -.0059 .589 .879 .0124 .0163 .0101 .0108 .0015 .0078 .0007 |
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O14 -.0118 .615 .367 .0124 .0163 .0101 .0108 .0015 .0078 .0007 |
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O15 -.1005 .737 .153 .0145 .0083 .0168 .0183 .0145 .0003 .0001 |
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O16 -.1171 .725 .561 .0145 .0083 .0168 .0183 .0145 .0003 .0001 |
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Baricite |
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Yakubovich O V, Massa W, Liferovich R P, McCammon C A |
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The Canadian Mineralogist 39 (2001) 1317-1324 |
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The crystal structure of baricite, (Mg1.70Fe1.30)(PO4)2.8H2O |
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_database_code_amcsd 0005742 |
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10.085 13.390 4.6713 90 104.96 90 C2/m |
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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(1) .0 .0 .5 .63 .0111 .0081 .0138 .0103 .0 .0005 .0 |
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Mg(1) .0 .0 .5 .37 .0111 .0081 .0138 .0103 .0 .0005 .0 |
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Fe(2) .5 .11050 .5 .335 .0109 .0094 .0122 .0105 .0 .0018 .0 |
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Mg(2) .5 .11050 .5 .665 .0109 .0094 .0122 .0105 .0 .0018 .0 |
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P .68507 .0 .11955 .0107 .0084 .0130 .0101 .0 .0014 .0 |
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O(1) -.3946 .0 -.2084 .0133 .0107 .0158 .0125 .0 .0012 .0 |
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O(2) -.1582 .0 .1307 .0137 .0097 .0177 .0131 .0 .0020 .0 |
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O(3) -.65471 .09621 -.2743 .0135 .0126 .0141 .0132 .0008 .0025 .0012 |
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OW(4) .10049 .11636 .3037 .0158 .0127 .0188 .0152 .0001 .0021 -.0003 |
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OW(5) -.60123 .22338 -.7828 .0184 .0211 .0171 .0170 .0008 .0049 .0003 |
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H(1) .134 .094 .152 .022 |
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H(2) -.554 .280 -.794 .030 |
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H(3) .180 .122 .439 .031 |
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H(4) -.623 .203 -.958 .034 |
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Hillite |
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Yakubovich O V, Massa W, Liferovich R P, Gavrilenko P G, Bogdanova A N, Tuisku P |
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The Canadian Mineralogist 41 (2003) 981-988 |
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Hillite, a new member of the fairfieldite group: Its description and crystal structure |
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_database_code_amcsd 0005879 |
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5.736 6.767 5.462 97.41 108.59 107.19 P-1 |
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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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Ca .3026 .7605 .6536 .0165 .0138 .0162 .0175 .0035 .0047 .0050 |
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Zn .0 .0 .0 .623 .0159 .0139 .0143 .0178 .0040 .0043 .0046 |
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Mg .0 .0 .0 .377 .0159 .0139 .0143 .0178 .0040 .0043 .0046 |
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P .3353 .2447 .6655 .0145 .0126 .0135 .0157 .0032 .0039 .0055 |
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O1 .3375 .1298 .8947 .0172 .0143 .0182 .0197 .0052 .0062 .0085 |
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O2 .2572 .0702 .4078 .0182 .0155 .0182 .0173 .0044 .0034 .0038 |
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O3 .1563 .3738 .6344 .0173 .0164 .0163 .0195 .0058 .0061 .0067 |
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O4 .6222 .3874 .7202 .0176 .0137 .0161 .0194 .0025 .0038 .0054 |
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O5 .9493 .2773 .0692 .0170 .0139 .0152 .0192 .0034 .0036 .0068 |
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H1 .105 .380 .118 .045 |
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H2 .857 .314 -.053 .045 |
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Shcherbakovite |
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Uvarova Y A, Sokolova E V, Hawthorne F C, Liferovich R P, Mitchell R H |
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The Canadian Mineralogist 41 (2003) 1193-1201 |
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The crystal chemistry of shcherbakovite from the Khibina Massif, Kola Peninsula, Russia |
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Locality: Khibina Massif, Kola Peninsula, Russia |
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_database_code_amcsd 0005885 |
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8.1538 10.5569 13.9882 90 90 90 Imma |
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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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KA1 0 1/4 .74564 .66 .0189 .0218 .0168 .0180 0 0 0 |
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BaA1 0 1/4 .74564 .23 .0189 .0218 .0168 .0180 0 0 0 |
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NaA1 0 1/4 .74564 .07 .0189 .0218 .0168 .0180 0 0 0 |
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CaA1 0 1/4 .74564 .02 .0189 .0218 .0168 .0180 0 0 0 |
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KA2 0 3/4 .68880 .0227 .0195 .0184 .0303 0 0 0 |
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NaA3 0 1/2 1/2 .0296 .0179 .0360 .0350 0 0 -.0220 |
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TiM1 .278 3/4 .4721 .34 .0100 .0155 .0072 .0074 0 .0005 0 |
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NbM1 .278 3/4 .4721 .16 .0100 .0155 .0072 .0074 0 .0005 0 |
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TiM2 .220 3/4 .4692 .36 .0152 .0288 .0089 .0080 0 .0008 0 |
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NbM2 .220 3/4 .4692 .08 .0152 .0288 .0089 .0080 0 .0008 0 |
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FeM2 .220 3/4 .4692 .04 .0152 .0288 .0089 .0080 0 .0008 0 |
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ZrM2 .220 3/4 .4692 .02 .0152 .0288 .0089 .0080 0 .0008 0 |
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SiT -.30493 .97562 .64432 .0106 .0125 .0094 .0099 -.00002 .0003 -.0003 |
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O1 -.2213 .8826 .5685 .0161 .0245 .0118 .0118 .0012 .0024 -.0027 |
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O2 -.2511 .1204 .6317 .0200 .0367 .0104 .0128 -.0032 .0011 .0005 |
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O3 -1/4 .92534 3/4 .0288 .0635 .0127 .0102 0 -.0051 0 |
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O4 -1/2 .9622 .6439 .0525 .0114 .0468 .0993 0 0 -.0161 |
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O5 0 3/4 .4600 .0189 .0235 .0176 .0157 0 0 0 |
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O6 1/2 3/4 .4785 .52 .0229 .0227 .0188 .0273 0 0 0 |
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OH6 1/2 3/4 .4785 .48 .0229 .0227 .0188 .0273 0 0 0 |
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Pyrophanite |
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Mitchell R H, Liferovich R P |
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The Canadian Mineralogist 42 (2004) 1871-1880 |
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The pyrophanite-ecandrewsite solid-solution: crystal structures |
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of the Mn1-xZnxSiO3 series (0.1 <= x <= 0.8) |
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Sample: x = .1, ilmenite structure |
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_database_code_amcsd 0005996 |
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5.13058 5.13058 14.2465 90 90 120 R-3 |
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atom x y z occ Biso |
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Mn 0 0 .36031 .9 .5 |
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Zn 0 0 .36031 .1 .5 |
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Ti 0 0 .14820 .3 |
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O .3205 .0313 .2437 .4 |
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|
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Pyrophanite |
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Mitchell R H, Liferovich R P |
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The Canadian Mineralogist 42 (2004) 1871-1880 |
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The pyrophanite-ecandrewsite solid-solution: crystal structures |
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of the Mn1-xZnxSiO3 series (0.1 <= x <= 0.8) |
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Sample: x = .3, ilmenite structure |
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_database_code_amcsd 0005997 |
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5.11892 5.11892 14.1741 90 90 120 R-3 |
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atom x y z occ Biso |
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Mn 0 0 .36072 .7 .5 |
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Zn 0 0 .36072 .3 .5 |
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Ti 0 0 .14805 .4 |
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O .3206 .0302 .2435 .5 |
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|
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|
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Pyrophanite-ecandrewsite |
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Mitchell R H, Liferovich R P |
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The Canadian Mineralogist 42 (2004) 1871-1880 |
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The pyrophanite-ecandrewsite solid-solution: crystal structures |
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of the Mn1-xZnxSiO3 series (0.1 <= x <= 0.8) |
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Sample: x = .5, ilmenite structure |
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_database_code_amcsd 0005998 |
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5.10630 5.10630 14.0992 90 90 120 R-3 |
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atom x y z occ Biso |
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Mn 0 0 .36093 .5 .7 |
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Zn 0 0 .36093 .5 .7 |
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Ti 0 0 .14779 .2 |
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O .3204 .0297 .2442 .2 |
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|
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|
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Ecandrewsite |
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Mitchell R H, Liferovich R P |
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The Canadian Mineralogist 42 (2004) 1871-1880 |
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The pyrophanite-ecandrewsite solid-solution: crystal structures |
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of the Mn1-xZnxSiO3 series (0.1 <= x <= 0.8) |
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Sample: x = .7, ilmenite structure |
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_database_code_amcsd 0005999 |
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5.09472 5.09472 14.0302 90 90 120 R-3 |
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atom x y z occ Biso |
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Mn 0 0 .36125 .3 1.0 |
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Zn 0 0 .36125 .7 1.0 |
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Ti 0 0 .14723 .5 |
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O .31994 .0280 .2438 .5 |
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|
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|
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Ecandrewsite |
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Mitchell R H, Liferovich R P |
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The Canadian Mineralogist 42 (2004) 1871-1880 |
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The pyrophanite-ecandrewsite solid-solution: crystal structures |
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of the Mn1-xZnxSiO3 series (0.1 <= x <= 0.8) |
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Sample: x = .8, ilmenite structure |
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_database_code_amcsd 0006000 |
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5.08849 5.08849 13.9937 90 90 120 R-3 |
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atom x y z occ Biso |
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Mn 0 0 .36134 .2 .4 |
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Zn 0 0 .36134 .8 .4 |
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Ti 0 0 .14687 .6 |
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O .31952 .0274 .2430 .5 |
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|
| Download AMC data (View Text File)
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|
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Titanite |
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Liferovich R P, Mitchell R H |
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The Canadian Mineralogist 43 (2005) 795-812 |
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Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite |
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from Khibina, Russia, and crystal-structure data for synthetic analogues |
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Locality: Khibina, Russia |
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_database_code_amcsd 0006018 |
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7.1136 8.7724 6.5987 90 113.581 90 A2/a |
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atom x y z occ Biso |
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CaX .25 .1680 0 1.65 |
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TiY .5 0 .5 .76 .79 |
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ZrY .5 0 .5 .24 .79 |
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Si .75 .1808 0 .30 |
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O1 .75 .0706 .5 .84 |
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O2 .9099 .0678 .1760 .84 |
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O3 .3799 .2170 .3920 .84 |
|
|
| Download AMC data (View Text File)
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|
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Titanite |
|
Liferovich R P, Mitchell R H |
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The Canadian Mineralogist 43 (2005) 795-812 |
|
Composition and paragenesis of Na-, Nb-, and Zr-bearing titanite |
|
from Khibina, Russia, and crystal-structure data for synthetic analogues |
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Locality: Khibina, Russia |
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_database_code_amcsd 0006019 |
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7.1276 8.7541 6.6031 90 113.847 90 A2/a |
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atom x y z occ Biso |
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CaX .25 .1689 0 .85 1.48 |
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NaX .25 .1689 0 .14 1.48 |
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TiY .5 0 .5 .70 .94 |
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NbY .5 0 .5 .15 .94 |
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ZrY .5 0 .5 .15 .94 |
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Si .75 .1820 0 .48 |
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O1 .75 .0669 .5 .72 |
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O2 .9108 .0703 .1802 .72 |
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O3 .3810 .2150 .3987 .72 |
|
|
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|
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Stronalsite |
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Liferovich R P, Locock A J, Mitchell R H, Shpachenko A K |
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The Canadian Mineralogist 44 (2006) 533-546 |
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The crystal structure of stronalsite and a |
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redetermination of the structure of banalsite |
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Locality: Khibina peralkaline complex, Kola alkaline province, Russia |
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_database_code_amcsd 0006093 |
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8.4080 9.8699 16.7083 90 90 90 Iba2 |
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atom x y z Uiso |
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Sr 0 .5 .1541 .0169 |
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Na -.0430 .3244 -.0955 .0215 |
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Al1 .0693 .1912 .0635 .0115 |
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Al2 -.2771 .4507 .3106 .0105 |
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Si1 -.2631 .5546 -.0017 .0108 |
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Si2 .0770 .8009 .2457 .0101 |
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O1 -.2154 .4911 .4079 .0161 |
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O2 -.0023 .2154 .1593 .0183 |
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O3 -.0776 .1427 -.0040 .0139 |
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O4 .2248 .9064 .2488 .0142 |
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O5 .2278 .0760 .0571 .0156 |
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O6 -.4485 .3534 .3100 .0150 |
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O7 .1218 .6472 .2720 .0164 |
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O8 -.1155 .6439 .0327 .0134 |
|
|
| Download AMC data (View Text File)
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|
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Banalsite |
|
Liferovich R P, Locock A J, Mitchell R H, Shpachenko A K |
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The Canadian Mineralogist 44 (2006) 533-546 |
|
The crystal structure of stronalsite and a |
|
redetermination of the structure of banalsite |
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Locality: Benallt mine, Wales |
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_database_code_amcsd 0006094 |
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8.5400 10.0127 16.7897 90 90 90 Iba2 |
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atom x y z Uiso |
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Ba 0 .5 .1545 .0112 |
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Na -.0421 .3258 -.0954 .0185 |
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Al1 .0706 .1862 .0635 .0086 |
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Al2 -.2793 .4453 .3111 .0096 |
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Si1 -.2652 .5596 -.0025 .0076 |
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Si2 .0789 .8062 .2462 .0084 |
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O1 -.2141 .4846 .4076 .0129 |
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O2 -.0056 .2077 .1582 .0147 |
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O3 -.0752 .1448 -.0051 .0119 |
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O4 .2223 .9130 .2492 .0109 |
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O5 .2258 .0714 .0548 .0133 |
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O6 -.4499 .3538 .3112 .0108 |
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O7 .1288 .6553 .2722 .0119 |
|
O8 -.12181 .6522 .0317 .0113 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Banalsite |
|
Liferovich R P, Locock A J, Mitchell R H, Shpachenko A K |
|
The Canadian Mineralogist 44 (2006) 533-546 |
|
The crystal structure of stronalsite and a |
|
redetermination of the structure of banalsite |
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Locality: Langban, Sweden |
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_database_code_amcsd 0006095 |
|
8.5068 9.9811 16.7485 90 90 90 Iba2 |
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atom x y z Uiso |
|
Ba 0 .5 .1544 .0107 |
|
Na -.0422 .3256 -.0958 .0187 |
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Al1 .0709 .1865 .0632 .0091 |
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Al2 -.2787 .4452 .3113 .0087 |
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Si1 -.2655 .5595 -.0024 .0082 |
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Si2 .0787 .8065 .2459 .0081 |
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O1 -.2142 .4851 .4073 .0127 |
|
O2 -.0052 .2076 .1580 .0143 |
|
O3 -.0757 .1439 -.0049 .0124 |
|
O4 .2223 .9139 .2499 .0112 |
|
O5 .2262 .0719 .0553 .0140 |
|
O6 -.4499 .3532 .3114 .0110 |
|
O7 .1285 .6548 .2722 .0124 |
|
O8 -.1222 .6523 .0312 .0115 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1089-1097 |
|
Solid solutions of niobium in synthetic titanite |
|
Sample: NaNb1 |
|
_database_code_amcsd 0006098 |
|
7.0815 8.7175 6.5750 90 113.853 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1685 0 .9 1.01 |
|
NaX .25 .1685 0 .1 1.01 |
|
TiY .5 0 .5 .9 .52 |
|
NbY .5 0 .5 .1 .52 |
|
Si .75 .1815 0 .36 |
|
O1 .75 .0705 .5 .55 |
|
O2 .9102 .0671 .1812 .55 |
|
O3 .3828 .2137 .4001 .55 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1089-1097 |
|
Solid solutions of niobium in synthetic titanite |
|
Sample: NaNb2 |
|
_database_code_amcsd 0006099 |
|
7.0952 8.7172 6.5824 90 113.982 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1691 0 .8 .65 |
|
NaX .25 .1691 0 .2 .65 |
|
TiY .5 0 .5 .8 .78 |
|
NbY .5 0 .5 .2 .78 |
|
Si .75 .1800 0 .22 |
|
O1 .75 .0658 .5 .39 |
|
O2 .9112 .0682 .1816 .39 |
|
O3 .3849 .2152 .4048 .39 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1089-1097 |
|
Solid solutions of niobium in synthetic titanite |
|
Sample: AlNb1 |
|
_database_code_amcsd 0006100 |
|
7.0571 8.7169 6.5630 90 113.756 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1693 0 1.38 |
|
TiY .5 0 .5 .8 .68 |
|
AlY .5 0 .5 .1 .68 |
|
NbY .5 0 .5 .1 .68 |
|
Si .75 .1810 0 .51 |
|
O1 .75 .0709 .5 .83 |
|
O2 .9073 .0656 .1796 .83 |
|
O3 .3833 .2126 .4014 .83 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1089-1097 |
|
Solid solutions of niobium in synthetic titanite |
|
Sample: AlNb2 |
|
_database_code_amcsd 0006101 |
|
7.0594 8.7188 6.5651 90 113.747 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1697 0 1.42 |
|
TiY .5 0 .5 .6 .76 |
|
AlY .5 0 .5 .2 .76 |
|
NbY .5 0 .5 .2 .76 |
|
Si .75 .1809 0 .42 |
|
O1 .75 .0683 .5 .77 |
|
O2 .9085 .0660 .1807 .77 |
|
O3 .3862 .2123 .4050 .77 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1099-1107 |
|
The pyrophanite-geikielite solid-solution series: crystal structures of the |
|
Mn1-xMgxTiO3 series (0 < x < 0.7) |
|
Sample: XMg = 0.1 |
|
Locality: synthetic |
|
_database_code_amcsd 0006102 |
|
5.1303 5.1303 14.2428 90 90 120 R-3 |
|
atom x y z occ Biso |
|
Mn 0 0 .35970 .9 .55 |
|
Mg 0 0 .35970 .1 .55 |
|
Ti 0 0 .14752 .42 |
|
O1 .31989 .03003 .24268 .46 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1099-1107 |
|
The pyrophanite-geikielite solid-solution series: crystal structures of the |
|
Mn1-xMgxTiO3 series (0 < x < 0.7) |
|
Sample: XMg = 0.2 |
|
Locality: synthetic |
|
_database_code_amcsd 0006103 |
|
5.1234 5.1234 14.2054 90 90 120 R-3 |
|
atom x y z occ Biso |
|
Mn 0 0 .35960 .8 .58 |
|
Mg 0 0 .35960 .2 .58 |
|
Ti 0 0 .14741 .21 |
|
O1 .32138 .03023 .24304 .42 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1099-1107 |
|
The pyrophanite-geikielite solid-solution series: crystal structures of the |
|
Mn1-xMgxTiO3 series (0 < x < 0.7) |
|
Sample: XMg = 0.3 |
|
Locality: synthetic |
|
_database_code_amcsd 0006104 |
|
5.1149 5.1149 14.1614 90 90 120 R-3 |
|
atom x y z occ Biso |
|
Mn 0 0 .35888 .7 .47 |
|
Mg 0 0 .35888 .3 .47 |
|
Ti 0 0 .14730 .19 |
|
O1 .31926 .02725 .24314 .28 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1099-1107 |
|
The pyrophanite-geikielite solid-solution series: crystal structures of the |
|
Mn1-xMgxTiO3 series (0 < x < 0.7) |
|
Sample: XMg = 0.4 |
|
Locality: synthetic |
|
_database_code_amcsd 0006105 |
|
5.1084 5.1084 14.1286 90 90 120 R-3 |
|
atom x y z occ Biso |
|
Mn 0 0 .35852 .6 .44 |
|
Mg 0 0 .35852 .4 .44 |
|
Ti 0 0 .14694 .37 |
|
O1 .31943 .02780 .24401 .34 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1099-1107 |
|
The pyrophanite-geikielite solid-solution series: crystal structures of the |
|
Mn1-xMgxTiO3 series (0 < x < 0.7) |
|
Sample: XMg = 0.5 |
|
Locality: synthetic |
|
_database_code_amcsd 0006106 |
|
5.1007 5.1007 14.0910 90 90 120 R-3 |
|
atom x y z occ Biso |
|
Mn 0 0 .35891 .5 .49 |
|
Mg 0 0 .35891 .5 .49 |
|
Ti 0 0 .14685 .27 |
|
O1 .31817 .02865 .24469 .53 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Geikielite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1099-1107 |
|
The pyrophanite-geikielite solid-solution series: crystal structures of the |
|
Mn1-xMgxTiO3 series (0 < x < 0.7) |
|
Sample: XMg = 0.6 |
|
Locality: synthetic |
|
_database_code_amcsd 0006107 |
|
5.0921 5.0921 14.0532 90 90 120 R-3 |
|
atom x y z occ Biso |
|
Mn 0 0 .35827 .4 .46 |
|
Mg 0 0 .35827 .6 .46 |
|
Ti 0 0 .14632 .28 |
|
O1 .31649 .02532 .24459 .66 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Geikielite |
|
Liferovich R P, Mitchell R H |
|
The Canadian Mineralogist 44 (2006) 1099-1107 |
|
The pyrophanite-geikielite solid-solution series: crystal structures of the |
|
Mn1-xMgxTiO3 series (0 < x < 0.7) |
|
Sample: XMg = 1.0 |
|
Locality: synthetic |
|
Note: No bond lengths could be reproduced with the reported dataset |
|
_database_code_amcsd 0006108 |
|
5.0567 5.0567 13.9034 90 90 120 R-3 |
|
atom x y z Biso |
|
Mg 0 0 .35986 .47 |
|
Ti 0 0 .14590 .28 |
|
O1 .31915 .02141 .24575 .71 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 40-51 |
|
Crystal chemistry of titanite-structured compounds: |
|
the CaTi1-xZrxOSiO4 (x <= 0.5) series |
|
Sample: x=0 |
|
_database_code_amcsd 0008932 |
|
7.0599 8.7156 6.5597 90 113.797 90 P2_1/a |
|
atom x y z Biso |
|
CaX .2333 .4187 .2514 1.02 |
|
TiY .5023 .2504 .7491 .82 |
|
Si .7446 .4315 .2505 .38 |
|
O1 .7342 .3194 .7449 .74 |
|
O2 .9075 .3161 .4295 .74 |
|
O3 .0894 .1819 .0664 .74 |
|
O4 .3787 .4605 .6457 .74 |
|
O5 .6147 .0374 .8465 .74 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 40-51 |
|
Crystal chemistry of titanite-structured compounds: |
|
the CaTi1-xZrxOSiO4 (x <= 0.5) series |
|
Sample: x=0.1 |
|
_database_code_amcsd 0008933 |
|
7.0788 8.7378 6.5754 90 113.709 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1689 0 1.44 |
|
TiY .5 0 .5 .9 .88 |
|
ZrY .5 0 .5 .1 .88 |
|
Si .75 .1814 0 .34 |
|
O1 .75 .0709 .5 .81 |
|
O2 .9087 .0663 .1774 .81 |
|
O3 .3823 .2123 .4018 .81 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 40-51 |
|
Crystal chemistry of titanite-structured compounds: |
|
the CaTi1-xZrxOSiO4 (x <= 0.5) series |
|
Sample: x=0.2 |
|
_database_code_amcsd 0008934 |
|
7.0992 8.7580 6.5894 90 113.635 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1685 0 1.38 |
|
TiY .5 0 .5 .81 .97 |
|
ZrY .5 0 .5 .19 .97 |
|
Si .75 .1810 0 .25 |
|
O1 .75 .0703 .5 .93 |
|
O2 .9112 .0680 .1785 .93 |
|
O3 .3824 .2138 .3999 .93 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 40-51 |
|
Crystal chemistry of titanite-structured compounds: |
|
the CaTi1-xZrxOSiO4 (x <= 0.5) series |
|
Sample: x=0.3 |
|
_database_code_amcsd 0008935 |
|
7.1252 8.7826 6.6057 90 113.553 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1680 0 1.49 |
|
TiY .5 0 .5 .71 .83 |
|
ZrY .5 0 .5 .29 .83 |
|
Si .75 .1819 0 .24 |
|
O1 .75 .0733 .5 .79 |
|
O2 .9097 .0682 .1761 .79 |
|
O3 .3794 .2158 .3946 .79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 40-51 |
|
Crystal chemistry of titanite-structured compounds: |
|
the CaTi1-xZrxOSiO4 (x <= 0.5) series |
|
Sample: x=0.4 |
|
_database_code_amcsd 0008936 |
|
7.1481 8.8011 6.6171 90 113.477 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1682 0 1.50 |
|
TiY .5 0 .5 .62 .75 |
|
ZrY .5 0 .5 .38 .75 |
|
Si .75 .1815 0 .69 |
|
O1 .75 .0744 .5 .74 |
|
O2 .9086 .0671 .1781 .74 |
|
O3 .3764 .2165 .3920 .74 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 40-51 |
|
Crystal chemistry of titanite-structured compounds: |
|
the CaTi1-xZrxOSiO4 (x <= 0.5) series |
|
Sample: x=0.5 |
|
_database_code_amcsd 0008937 |
|
7.1824 8.8281 6.6337 90 113.369 90 A2/a |
|
atom x y z occ Biso |
|
CaX .25 .1680 0 1.72 |
|
TiY .5 0 .5 .51 .86 |
|
ZrY .5 0 .5 .49 .86 |
|
Si .75 .1786 0 .50 |
|
O1 .75 .0772 .5 .63 |
|
O2 .9071 .0664 .1730 .63 |
|
O3 .3700 .2214 .3914 .63 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 442-449 |
|
Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn: |
|
synthesis and crystal structures |
|
_database_code_amcsd 0008977 |
|
5.1386 5.1386 14.2857 90 90 120 R-3 |
|
atom x y z Biso |
|
MnA 0 0 .3602 .25 |
|
TiB 0 0 .1478 .30 |
|
O1 .3200 .0292 .2426 .16 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 442-449 |
|
Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn: |
|
synthesis and crystal structures |
|
_database_code_amcsd 0008978 |
|
5.0855 5.0855 14.0191 90 90 120 R-3 |
|
atom x y z occ Biso |
|
NiA 0 0 .3554 .5 .19 |
|
MnA 0 0 .3554 .5 .19 |
|
TiB 0 0 .1454 .12 |
|
O1 .3169 .0247 .2445 .30 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pyrophanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 442-449 |
|
Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn: |
|
synthesis and crystal structures |
|
_database_code_amcsd 0008979 |
|
5.0770 5.0770 13.9727 90 90 120 R-3 |
|
atom x y z occ Biso |
|
NiA 0 0 .3578 .25 .56 |
|
MnA 0 0 .3578 .25 .56 |
|
ZnA 0 0 .3578 .25 .56 |
|
MgA 0 0 .3578 .25 .56 |
|
TiB 0 0 .1459 .22 |
|
O1 .3202 .0240 .2462 .60 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Geikielite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 442-449 |
|
Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn: |
|
synthesis and crystal structures |
|
_database_code_amcsd 0008980 |
|
5.0544 5.0544 13.8737 90 90 120 R-3 |
|
atom x y z occ Biso |
|
NiA 0 0 .3555 1/3 .57 |
|
ZnA 0 0 .3555 1/3 .57 |
|
MgA 0 0 .3555 1/3 .57 |
|
TiB 0 0 .1452 .36 |
|
O1 .3188 .0197 .2442 .20 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Geikielite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 442-449 |
|
Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn: |
|
synthesis and crystal structures |
|
_database_code_amcsd 0008981 |
|
5.0418 5.0418 13.8494 90 90 120 R-3 |
|
atom x y z occ Biso |
|
NiA 0 0 .3518 .5 .44 |
|
MgA 0 0 .3518 .5 .44 |
|
TiB 0 0 .1448 .26 |
|
O1 .3183 .0192 .2460 .33 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
NiTiO3 |
| |
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 32 (2005) 442-449 |
|
Rhombohedral ilmenite group nickel titanates with Zn, Mg, and Mn: |
|
synthesis and crystal structures |
|
_database_code_amcsd 0008982 |
|
5.0321 5.0321 13.7924 90 90 120 R-3 |
|
atom x y z occ Biso |
|
NiA 0 0 .3506 .34 |
|
TiB 0 0 .1445 .18 |
|
O1 .3151 .0178 .2455 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 33 (2006) 73-83 |
|
Tantalum-bearing titanite: synthesis and crystal structure data |
|
Locality: synthetic |
|
Sample: NaTa1 |
|
_database_code_amcsd 0009020 |
|
7.0826 8.7156 6.5767 90 113.911 90 A2/a |
|
atom x y z occ Biso |
|
Ca .25 .1693 0 .9 1.43 |
|
Na .25 .1693 0 .1 1.43 |
|
Ti .5 0 .5 .9 .88 |
|
Ta .5 0 .5 .1 .88 |
|
Si .75 .1811 0 .60 |
|
O1 .75 .0679 .5 .79 |
|
O2 .9088 .0676 .1800 .79 |
|
O3 .3853 .2135 .4051 .79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 33 (2006) 73-83 |
|
Tantalum-bearing titanite: synthesis and crystal structure data |
|
Locality: synthetic |
|
Sample: NaTa2 |
|
_database_code_amcsd 0009021 |
|
7.1122 8.7166 6.5962 90 114.078 90 A2/a |
|
atom x y z occ Biso |
|
Ca .25 .1693 0 .8 1.22 |
|
Na .25 .1693 0 .2 1.22 |
|
Ti .5 0 .5 .8 .56 |
|
Ta .5 0 .5 .2 .56 |
|
Si .75 .1809 0 .71 |
|
O1 .75 .0661 .5 .77 |
|
O2 .9036 .0669 .1822 .77 |
|
O3 .3836 .2148 .4039 .77 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 33 (2006) 73-83 |
|
Tantalum-bearing titanite: synthesis and crystal structure data |
|
Locality: synthetic |
|
Sample: AlTa1 |
|
_database_code_amcsd 0009022 |
|
7.0547 8.7121 6.5629 90 113.750 90 A2/a |
|
atom x y z occ Biso |
|
Ca .25 .1690 0 1.50 |
|
Ti .5 0 .5 .8 .65 |
|
Ta .5 0 .5 .1 .65 |
|
Al .5 0 .5 .1 .65 |
|
Si .75 .1807 0 .75 |
|
O1 .75 .0676 .5 .87 |
|
O2 .9080 .0658 .1814 .87 |
|
O3 .3847 .2126 .4041 .87 |
|
|
| Download AMC data (View Text File)
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Titanite |
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Liferovich R P, Mitchell R H |
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Physics and Chemistry of Minerals 33 (2006) 73-83 |
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Tantalum-bearing titanite: synthesis and crystal structure data |
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Locality: synthetic |
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Sample: AlTa2 |
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_database_code_amcsd 0009023 |
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7.0610 8.7162 6.5697 90 113.742 90 A2/a |
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atom x y z occ Biso |
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Ca .25 .1694 0 1.86 |
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Ti .5 0 .5 .6 .54 |
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Ta .5 0 .5 .2 .54 |
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Al .5 0 .5 .2 .54 |
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Si .75 .1805 0 .94 |
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O1 .75 .0659 .5 1.04 |
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O2 .9076 .0662 .1811 1.04 |
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O3 .3850 .2112 .4046 1.04 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Titanite |
|
Liferovich R P, Mitchell R H |
| |
Physics and Chemistry of Minerals 33 (2006) 73-83 |
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Tantalum-bearing titanite: synthesis and crystal structure data |
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Locality: synthetic |
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Sample: AlTa3 |
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_database_code_amcsd 0009024 |
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7.0699 8.7220 6.5776 90 113.744 90 A2/a |
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atom x y z occ Biso |
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Ca .25 .1695 0 1.97 |
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Ti .5 0 .5 .4 .45 |
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Ta .5 0 .5 .3 .45 |
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Al .5 0 .5 .3 .45 |
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Si .75 .1805 0 1.00 |
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O1 .75 .0632 .5 1.09 |
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O2 .9110 .0671 .1838 1.09 |
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O3 .3888 .2096 .4041 1.09 |
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Noonkanbahite |
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Uvarova Y A, Sokolova E, Hawthorne F C, Liferovich R P, Mitchell R H, |
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Pekov I V, Zadov A E |
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Mineralogical Magazine 74 (2010) 441-450 |
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Noonkanbahite, BaKNaTi2(Si4O12)O2, a new mineral sepcies: description and |
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crystal structure |
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Locality: Liley, Eifel Mountains, Germany |
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_database_code_amcsd 0014602 |
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8.0884 10.4970 13.9372 90 90 90 Imma |
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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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TiM(1) .2728 .75 .4713 .30 .0089 .0114 .0066 .0087 0 .0003 0 |
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FeM(1) .2728 .75 .4713 .13 .0089 .0114 .0066 .0087 0 .0003 0 |
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NbM(1) .2728 .75 .4713 .08 .0089 .0114 .0066 .0087 0 .0003 0 |
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MgM(1) .2728 .75 .4713 .04 .0089 .0114 .0066 .0087 0 .0003 0 |
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MnM(1) .2728 .75 .4713 .02 .0089 .0114 .0066 .0087 0 .0003 0 |
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ZrM(1) .2728 .75 .4713 .01 .0089 .0114 .0066 .0087 0 .0003 0 |
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AlM(1) .2728 .75 .4713 .01 .0089 .0114 .0066 .0087 0 .0003 0 |
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TiM(2) .2282 .75 .4695 .32 .0089 .0114 .0066 .0087 0 .0003 0 |
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BaA(1) 0 .25 .74487 .82 .0131 .0128 .0119 .0147 0 0 0 |
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KA(1) 0 .25 .74487 .16 .0131 .0128 .0119 .0147 0 0 0 |
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KA(2) 0 .75 .6819 .56 .0271 .0176 .0155 .0481 0 0 0 |
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NaA(2) 0 .75 .6819 .26 .0271 .0176 .0155 .0481 0 0 0 |
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CaA(2) 0 .75 .6819 .15 .0271 .0176 .0155 .0481 0 0 0 |
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BaA(2) 0 .75 .6819 .03 .0271 .0176 .0155 .0481 0 0 0 |
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NaA(3) 0 .5 .5 .0351 .0093 .0474 .0486 0 0 -.0365 |
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Si -.30317 .97420 .64500 .0097 .0114 .0074 .0103 -.0001 .0004 -.0007 |
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O(1) -.2207 .8831 .5673 .0156 .0230 .0107 .0132 .0005 .0043 -.0037 |
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O(2) -.2455 .1203 .6368 .0180 .0308 .0093 .0140 -.0041 .0003 .0012 |
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O(3) .75 .9189 .75 .0336 .0784 .0111 .0111 0 -.0081 0 |
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O(4) .5 .9668 .6439 .0536 .0111 .0380 .1118 0 0 -.0187 |
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O(5) 0 .75 .4574 .0133 .0128 .0157 .0115 0 0 0 |
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O(6) .5 .75 .4704 .0221 .0236 .0173 .0255 0 0 0 |
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