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Agrinierite |
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Cahill C L, Burns P C |
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American Mineralogist 85 (2000) 1294-1297 |
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The structure of agrinierite: a Sr-containing uranyl oxide hydrate mineral |
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_database_code_amcsd 0002511 |
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14.094 14.127 24.106 90 90 90 F2mm |
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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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U1 .3723 .2336 .5 .015 .013 .017 .014 .000 0 0 |
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U2 .5803 .2710 .5903 .014 .008 .014 .019 .001 -.001 .002 |
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U3 .6160 .25 .75 .014 .011 .015 .017 0 0 .004 |
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U4 .3279 .2402 .3399 .014 .008 .015 .017 .001 .002 -.003 |
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Sr1 .6753 0 .6584 .35 .026 |
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Ca1 .6753 0 .6584 .65 .026 |
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K2 .4930 .5 .5 .039 .061 .043 .011 0 0 0 |
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K3 .6541 .5 .6699 .041 .048 .021 .054 0 .009 0 |
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K4 .5629 0 .5 .027 .018 .042 .022 0 0 0 |
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O1 .2994 .3629 .3508 .007 |
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O2 .5579 .3972 .5847 .017 |
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OH4 .7434 .3036 .5646 .023 |
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O5 .5420 .2640 .5 .027 |
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O6 .4300 .2429 .4128 .025 |
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O7 .6700 .2025 .8338 .012 |
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OH8 .4817 .2908 .3095 .021 |
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O9 .8980 .3900 .5 .013 |
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O10 .6098 .1446 .5937 .019 |
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O11 .2810 .25 .25 .012 |
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O12 .3558 .1180 .3281 .022 |
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O13 .6146 .1255 .7231 .020 |
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O14 .3400 .3590 .5 .028 |
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Wat1 .4650 .5 .6860 .050 |
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Wat2 .2950 .5 .7400 .026 |
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Wat3 .2390 .5 .5628 .021 |
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Wat4 .5020 0 .6420 .038 |
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Wat5 .7760 .5 .5750 .038 |
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Phase-X |
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Mancini F, Harlow G E, Cahill C L |
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American Mineralogist 87 (2002) 302-306 |
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The crystal structure and cation ordering of phase-X - |
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(K1-x-n)2(Mg1-n[Al,Cr]n)2Si2O7H2x: A potential K- and H-bearing |
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phase in the mantle |
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_database_code_amcsd 0002757 |
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5.028 5.028 13.216 90 90 120 P6_3cm |
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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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Si1 0 0 .0127 .0102 .0102 .0065 .0051 0 0 |
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Si2 0 0 .2602 .0069 .0069 .0001 .00345 0 0 |
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MgM -1/3 1/3 .1377 .92 .0080 .0080 .0137 .0040 0 0 |
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AlM -1/3 1/3 .1377 .03 .0080 .0080 .0137 .0040 0 0 |
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CrM -1/3 1/3 .1377 .01 .0080 .0080 .0137 .0040 0 0 |
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K .3532 .6453 .3875 .0153 .0239 .0082 -.0030 .0026 -.0001 |
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O1 .3124 0 .2284 .0051 .0035 .0052 .00175 .0005 0 |
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O2 0 0 -.1110 .0201 .0201 .0084 .01005 0 0 |
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O3 -.3106 0 .0493 .0153 .0201 .0190 .01005 -.0004 0 |
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Woodruffite |
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Post J E, Heaney P J, Cahill C L, Finger L W |
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American Mineralogist 88 (2003) 1697-1702 |
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Woodruffite: A new Mn oxide structure with 3x4 tunnels |
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Sample: at T = 100 K |
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_database_code_amcsd 0003182 |
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24.765 2.8473 9.559 90 93.77 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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Mn1 .1998 0 .0142 .006 .001 .000 .012 0 .002 0 |
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Mn2 .0920 .5 .0059 .003 .005 .000 .004 0 -.001 0 |
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Mn3 .0094 0 .2356 .940 .004 .004 .000 .008 0 .002 0 |
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Mn4 0 .5 .5 .012 .016 .007 .014 0 .004 0 |
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Zn1 .3026 -.6439 .4823 .330 .066 .017 .171 .017 .004 .012 .006 |
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Zn2 0 0 0 .085 .00 |
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O1 .0645 0 .1117 .004 |
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O2 .2727 0 .0993 .005 .005 .000 .013 0 .003 0 |
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O3 .1766 .5 .1236 .009 .010 .000 .020 0 .008 0 |
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O4 .0288 .5 -.1502 .008 .006 .001 .018 0 .003 0 |
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O5 .0454 .5 .3497 .010 .016 .007 .009 0 -.003 0 |
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O6 .1300 0 -.0820 .004 |
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O7 -.0365 0 .3990 .013 .019 .014 .009 0 .001 0 |
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Wat1 .2388 0 .6170 .24 .086 |
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Wat2 .3454 0 .6155 .840 .048 |
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Wat3 .2619 0 .3867 .64 .075 |
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Wat4 .3622 -.6850 .3499 .48 .063 |
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Zoltaiite |
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Bartholomew P R, Mancini F, Cahill C L, Harlow G E, Bernhardt H J |
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American Mineralogist 90 (2005) 1655-1660 |
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Zoltaiite, a new barium-vanadium nesosubsilicate mineral from British Columbia: |
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Description and crystal structure |
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Sample: Wigwam Pb-Zn deposit, southeast of Revelstoke, British Columbia, Canada |
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_database_code_amcsd 0003940 |
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7.601 7.601 9.219 90 90 120 P-3 |
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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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Ba 0 0 .5 .0093 .0098 .0098 .0084 .0049 0 0 |
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V3+1 .2070 .9557 .1377 .915 .0065 .0066 .0055 .0068 .0026 .0005 .0003 |
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Fe3+1 .2070 .9557 .1377 .06 .0065 .0066 .0055 .0068 .0026 .0005 .0003 |
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Fe2+1 .2070 .9557 .1377 .02 .0065 .0066 .0055 .0068 .0026 .0005 .0003 |
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Mg1 .2070 .9557 .1377 .005 .0065 .0066 .0055 .0068 .0026 .0005 .0003 |
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V3+2 .0869 .4589 .6355 .928 .0072 .0079 .0064 .0072 .0034 .0001 .0002 |
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Cr2 .0869 .4589 .6355 .056 .0072 .0079 .0064 .0072 .0034 .0001 .0002 |
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Al2 .0869 .4589 .6355 .003 .0072 .0079 .0064 .0072 .0034 .0001 .0002 |
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V4+3 1/3 2/3 .3578 .345 .0082 .0081 .0081 .0085 .0040 0 0 |
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Ti4+3 1/3 2/3 .3578 .655 .0082 .0081 .0081 .0085 .0040 0 0 |
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Si 1/3 2/3 .9409 .0067 .0079 .0079 .0042 .0039 0 0 |
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O1 .1777 .7455 .9908 .0073 .0074 .0071 .0087 .0045 .0008 -.0010 |
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O2 .2957 .4474 .5043 .0092 .0097 .0073 .0084 .0025 .0002 .0006 |
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O3 2/3 1/3 .2403 .0077 .0087 .0087 .0056 .0043 0 0 |
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O4 .0385 .2255 .7511 .0076 .0087 .0095 .0063 .0058 -.0014 -.0008 |
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O5 .0952 .4839 .2593 .0080 .0085 .0083 .0074 .0042 -.0006 -.0037 |
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O6 0 0 0 .0066 .0047 .0047 .0105 .0023 0 0 |
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Braitschite-(Ce) |
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Rowland C E, Cahill C L, Post J E |
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American Mineralogist 96 (2011) 197-201 |
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The structure of braitschite, a calcium rare earth borate |
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Locality: Cane Creek mine near Moab, Utah, USA |
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_database_code_amcsd 0017877 |
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12.1506 12.1506 7.3678 90 90 120 P6/m |
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atom x y z occ Uiso |
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Ca1 .3147 .3124 0 .86 .011 |
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Na1 .3147 .3124 0 .14 .011 |
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Ca2 0 0 .5 .054 |
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Ce .5 .5 .5 .370 .013 |
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Y .5 .5 .5 .072 .013 |
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La .5 .5 .5 .221 .013 |
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Pr .5 .5 .5 .048 .013 |
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Nd .5 .5 .5 .178 .013 |
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Sm .5 .5 .5 .048 .013 |
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Eu .5 .5 .5 .019 .013 |
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Gd .5 .5 .5 .014 .013 |
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Tb .5 .5 .5 .005 .013 |
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Dy .5 .5 .5 .014 .013 |
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Ho .5 .5 .5 .005 .013 |
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Er .5 .5 .5 .005 .013 |
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B1 .1877 .4115 .3205 .015 |
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B2 .3894 .5808 .1757 .015 |
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O1 .3256 .4818 .3134 .95 .016 |
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OH1 .3256 .4818 .3134 .05 .016 |
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O2 .3690 .5215 0 .015 |
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O3 1/3 2/3 .1848 .013 |
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O4 .5239 .6539 .2199 .017 |
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O5 .1340 .3831 .5 .020 |
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OH6 .1418 .2877 .2110 .024 |
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Wat 0 0 0 .057 |
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Mitryaevaite |
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Cahill C L, Krivovichev S V, Burns P C, Bekenova G K, Shabanova T A |
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The Canadian Mineralogist 39 (2001) 179-186 |
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The crystal structure of mitryaevaite, Al5(PO4)2[(P,S)O3(OH,O)]2F2(OH)2(H2O)8*6.48H2O, |
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determined from a microcrystal using synchrotron radiation |
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_database_code_amcsd 0005711 |
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6.918 10.127 10.296 77.036 73.989 76.272 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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Al1 .0218 .3840 .2142 .0005 .0008 .0018 .0000 -.0005 .0000 |
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Al2 0 0 0 .0001 .0008 .0018 .0001 -.0004 -.0001 |
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Al3 .4982 .8020 -.0738 .0002 .0009 .0020 .0000 -.0003 -.0001 |
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P1 .1243 .0573 .2564 .0006 .0008 .0016 .0000 -.0004 .0000 |
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P2 .1069 .6704 .0400 .0002 .0007 .0017 .0000 -.0004 .0000 |
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O1 -.0034 .1999 .2799 .0009 .0009 .0024 .0001 -.0001 -.0001 |
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O2 .3454 .0664 .1784 .0002 .0012 .0023 -.0003 -.0001 .0000 |
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O3 .0258 -.0150 .1817 .0011 .0017 .0022 -.0006 -.0007 -.0002 |
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OH4 .1316 -.0337 .3988 .0015 .0018 .0016 .0001 -.0004 .0005 |
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O5 -.1234 .3940 .0844 .0008 .0014 .0019 -.0001 -.0004 -.0004 |
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O6 .0238 .5749 .1723 .0007 .0010 .0017 -.0003 -.0002 .0001 |
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O7 -.0347 .8131 .0391 .0001 .0009 .0026 -.0001 -.0005 -.0002 |
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O8 .3250 .6843 .0387 .0002 .0013 .0022 -.0001 -.0006 .0001 |
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OH9 .2793 .3420 .0948 .0002 .0012 .0022 .0000 .0001 .0000 |
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F .2780 .9466 -.0573 .0003 .0011 .0029 .0000 -.0003 -.0001 |
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Wat10 .5552 .8235 .0932 .0012 .0014 .0021 -.0001 -.0005 -.0003 |
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Wat11 -.2358 .4312 .3462 .0010 .0017 .0023 .0000 .0001 -.0001 |
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Wat12 .1615 .3754 .3604 .0021 .0026 .0026 -.0008 -.0013 .0000 |
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Wat13 .4266 .7855 -.2399 .0013 .0026 .0025 -.0006 -.0006 -.0005 |
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Wat14 .1449 .2532 .6258 .0037 .0034 .0026 -.0011 .0003 -.0006 |
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Wat15 -.5917 .5645 .2907 .0027 .0034 .0037 -.0008 -.0017 .0006 |
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Wat16 .4210 -.2521 .4478 .0035 .0031 .0049 .0008 .0007 .0014 |
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Wat17 .5 0 .5 .48 .0140 .0093 .0180 -.0005 -.0120 -.0033 |
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H1 -.5920 .6340 .3210 .0017 |
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H2 .4820 .8930 .1350 .0035 |
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H3 .1420 .3190 .6850 .0021 |
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Ca[(UO2)4O3(OH)4](H2O)2 |
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Glatz R E, Li Y, Hughes K-A, Cahill C L, Burns P C |
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The Canadian Mineralogist 40 (2002) 217-224 |
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Synthesis and structure of a new Ca uranyl oxide hydrate, |
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Ca[(UO2)4O3(OH)4](H2O)2, and its relationship to becquerelite |
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_database_code_amcsd 0005768 |
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8.0556 8.4212 10.958 78.878 87.922 72.277 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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U(1) .44695 .40453 .85968 .0125 .0137 .0103 .0131 -.0034 -.0001 -.0016 |
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U(2) .46623 -.05465 .84821 .0118 .0128 .0108 .0120 -.0040 .0003 -.0019 |
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U(3) .16021 .30513 .57354 .0137 .0141 .0145 .0130 -.0058 .0005 -.0016 |
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U(4) .17971 -.19134 .57226 .0128 .0143 .0103 .0139 -.0038 .0005 -.0024 |
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Ca(1) -.0729 .0618 .8156 .0260 .015 .016 .048 -.005 .004 -.009 |
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O(1) .083 .584 .5531 .019 .030 .010 .018 -.011 .000 -.001 |
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O(2) .420 .157 .9551 .017 .027 .011 .011 -.005 -.003 -.001 |
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O(3) .032 .289 .7168 .019 .019 .026 .011 -.007 .004 .001 |
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O(4) .689 -.061 .8039 .018 .017 .017 .017 -.006 .000 .000 |
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O(5) .078 .096 .536 .029 .022 .012 .052 -.002 -.010 -.005 |
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O(6) .243 -.048 .8834 .021 .021 .013 .030 -.008 -.003 -.002 |
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O(7) .292 -.197 .4251 .020 .032 .023 .009 -.013 .006 -.005 |
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O(8) .680 .301 .8412 .019 .017 .015 .021 -.001 -.004 -.002 |
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O(9) .061 -.177 .7201 .023 .028 .023 .022 -.012 .011 -.009 |
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O(10) .222 .505 .8825 .024 .024 .017 .026 -.001 .003 -.002 |
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O(11) .309 .304 .4440 .026 .009 .039 .025 -.004 .001 -.002 |
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OH(1) .535 .6332 .9090 .014 .024 .008 .010 -.007 .000 .002 |
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OH(2) .405 .2309 .7105 .014 .018 .014 .012 -.010 -.010 -.001 |
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OH(3) .416 .5744 .6674 .018 .015 .012 .018 .001 .001 .009 |
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OH(4) .395 -.078 .6497 .025 .026 .032 .020 -.011 .004 -.010 |
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Wat(1) -.019 -.186 .9958 .027 .025 .039 .021 -.013 .002 -.009 |
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Wat(2) .854 -.427 .828 .031 .027 .030 .036 -.006 .005 -.009 |
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|
| |
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