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Tremolite |
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Antao S M, Hassan I, Wang J, Lee P L, Toby B H |
| |
The Canadian Mineralogist 46 (2008) 1501-1509 |
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State-of-the-art high-resolution powder X-ray diffraction (HRPXRD) illustrated |
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with Rietveld structure refinement of quartz, sodalite, tremolite, and meionite |
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Locality: Gouverneur district, New York |
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_database_code_amcsd 0006210 |
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9.85145 18.02911 5.273416 90 104.7566 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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Na1 0 .27779 .5 .1 .0080 .0132 .0056 .0085 0 .0074 0 |
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Ca 0 .27779 .5 .9 .0080 .0132 .0056 .0085 0 .0074 0 |
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Na2 0 .5 0 .18 .1424 .160 .079 .263 0 .185 0 |
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K 0 .5 0 .12 .1424 .160 .079 .263 0 .185 0 |
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Mg1 0 .08840 .5 .0062 .0171 .0034 .0017 0 .0071 0 |
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Mg2 0 .17720 0 .97 .0080 .0091 .0095 .0063 0 .0029 0 |
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Fe 0 .17720 0 .03 .0080 .0091 .0095 .0063 0 .0029 0 |
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Mg3 0 0 0 .0083 .0087 .0093 .0079 0 .0035 0 |
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Si1 .27914 .08413 .2981 .95 .0048 .0050 .0045 .0047 -.0012 .0006 -.0005 |
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Al1 .27914 .08413 .2981 .05 .0048 .0050 .0045 .0047 -.0012 .0006 -.0005 |
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Si2 .28831 .17138 .8043 .0046 .0070 .0050 .0029 -.0023 .0025 -.0014 |
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O1 .1129 .08519 .2219 .0052 .0068 .0037 .0033 -.0014 -.0027 .0021 |
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O2 .1210 .17050 .7278 .0087 .0179 .0061 .0064 -.0028 .0089 -.0012 |
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O3 .1098 0 .7158 .67 .0143 .0309 .0054 .0137 0 .0156 0 |
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F .1098 0 .7158 .33 .0143 .0309 .0054 .0137 0 .0156 0 |
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O4 .3638 .24776 .7923 .0051 .0086 .0044 .0020 -.0024 -.0002 -.0008 |
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O5 .3453 .13409 .0992 .0080 .0062 .0090 .0106 .0115 .0053 .0023 |
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O6 .3441 .11854 .5906 .0078 .0099 .0081 .0065 .0029 .0032 .0019 |
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O7 .3367 0 .2923 .0127 .0143 .0186 .0071 0 .0046 0 |
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Sodalite |
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Antao S M, Hassan I, Wang J, Lee P L, Toby B H |
| |
The Canadian Mineralogist 46 (2008) 1501-1509 |
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State-of-the-art high-resolution powder x-ray diffraction (HRPXRD) illustrated |
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with Rietveld structure refinement of quartz, sodalite, tremolite, and meionite |
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Locality: Bancroft, Ontario |
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_database_code_amcsd 0006211 |
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8.880679 8.880679 8.880679 90 90 90 P-43n |
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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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Na .17772 .17772 .17772 .0181 .01807 .01807 .01807 .00135 .00135 .00135 |
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Al .25 0 .5 .0049 .0050 .0049 .0049 0 0 0 |
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Si .25 .5 0 .0048 .0035 .0054 .0054 0 0 0 |
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O .13780 .14915 .43910 .0106 .0172 .0063 .0082 .0012 -.0034 .0051 |
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Cl 0 0 0 .0247 .02466 .02466 .02466 0 0 0 |
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Quartz |
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Antao S M, Hassan I, Wang J, Lee P L, Toby B H |
| |
The Canadian Mineralogist 46 (2008) 1501-1509 |
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State-of-the-art high-resolution powder x-ray diffraction (HRPXRD) illustrated |
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with Rietveld structure refinement of quartz, sodalite, tremolite, and meionite |
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Locality: not specified |
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_database_code_amcsd 0006212 |
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4.913437 4.913437 5.405118 90 90 120 P3_221 |
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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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Si .47000 0 2/3 .0062 .00733 .0059 .00535 .00294 .00027 .00055 |
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O .4146 .2678 .78543 .0109 .0120 .0105 .0118 .0065 -.0029 -.0040 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Meionite |
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Antao S M, Hassan I, Wang J, Lee P L, Toby B H |
| |
The Canadian Mineralogist 46 (2008) 1501-1509 |
|
State-of-the-art high-resolution powder x-ray diffraction (HRPXRD) illustrated |
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with Rietveld structure refinement of quartz, sodalite, tremolite, and meionite |
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Locality: Slyudyanka, Siberia, Russia |
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_database_code_amcsd 0006213 |
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12.16559 12.16559 7.57446 90 90 90 I4/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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Ca .35870 .28284 0 .812 .0237 .0154 .0210 .0346 .0079 0 0 |
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Na .35870 .28284 0 .188 .0237 .0210 .0210 .0346 .0079 0 0 |
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Si1 .16039 .09216 0 .57 .0117 .0132 .0096 -.0001 0 0 0 |
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Al1 .16039 .09216 0 .43 .0117 .0132 .0096 -.0001 0 0 0 |
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Si2 .16035 .41298 .20649 .57 .0131 .0101 .0153 .0139 -.0028 -.0002 -.0009 |
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Al2 .16035 .41298 .20649 .43 .0131 .0101 .0153 .0139 -.0028 -.0002 -.0009 |
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O1 .0412 .1518 0 .0162 .019 .008 .021 .010 0 0 |
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O2 .1861 .3735 0 .0211 .023 .019 .021 .004 0 0 |
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O3 .4512 .1493 .2063 .0230 .035 .022 .012 .005 .0080 .0011 |
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O4 .2662 .3673 .6745 .0228 .0260 .0126 .030 .0038 .0094 -.0006 |
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O6 .6006 .5152 0 .501 .0720 .089 .106 .022 -.027 0 0 |
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O5 .3931 .4801 .0999 .118 .016 |
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C .5 .5 0 .668 .0188 .024 .024 .008 0 0 0 |
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S .5 .5 0 .235 .0188 .024 .024 .008 0 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Ba6Fe45Ti17O106 |
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Vanderah T A, Wong-Ng W, Toby B H, Browning V M, |
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Shull R D, Geyer R G, Roth R S |
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Journal of Solid State Chemistry 143 (1999) 182-197 |
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Characterization of ternary compounds in the BaO:Fe2O3:TiO2 |
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system: Ba6Fe45Ti17O106 and BaFe11Ti3O23 |
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Note: data from neutron and synchrotron radiation on powder |
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_database_code_amcsd 0013967 |
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19.4119 20.2777 10.0831 90 105.2734 90 C2/m |
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atom x y z occ Biso |
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Ba1 .5 .2149 .0 .4 |
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Ba2 .2388 .0 .1254 .4 |
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Ba3 .5 .3592 -.5 .4 |
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FeM1 .4304 .3460 -.2107 .58 .39 |
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TiM1 .4304 .3460 -.2107 .42 .39 |
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FeM2 .4346 .0785 -.1981 .83 .39 |
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TiM2 .4346 .0785 -.1981 .17 .39 |
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FeM3 .5686 .5 -.3250 .38 .39 |
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TiM3 .5686 .5 -.3250 .62 .39 |
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Fe4 .2785 .0 -.2007 .39 |
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FeM5 .3220 .1374 .0059 .58 .39 |
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TiM5 .3220 .1374 .0059 .42 .39 |
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FeM6 .3228 .2823 -.5131 .84 .39 |
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TiM6 .3228 .2823 -.5131 .16 .39 |
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FeM7 .4293 .0 .0514 .77 .39 |
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TiM7 .4293 .0 .0514 .23 .39 |
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Fe8 .2804 .1473 .3109 .39 |
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FeM9 .3179 .2057 -.2631 .90 .39 |
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TiM9 .3179 .2057 -.2631 .10 .39 |
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FeM10 .3174 .2888 -.0190 .94 .39 |
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TiM10 .3174 .2888 -.0190 .06 .39 |
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FeM11 .5656 .0710 -.3061 .53 .39 |
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TiM11 .5656 .0710 -.3061 .47 .39 |
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FeM12 .3123 .4266 -.4957 .80 .39 |
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TiM12 .3123 .4266 -.4957 .20 .39 |
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FeM13 .4309 .1485 -.4455 .55 .39 |
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TiM13 .4309 .1485 -.4455 .45 .39 |
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FeM14 .4295 .5 -.2217 .40 .39 |
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TiM14 .4295 .5 -.2217 .60 .39 |
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FeM15 .5692 .4224 -.0563 .60 .39 |
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TiM15 .5692 .4224 -.0563 .40 .39 |
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FeM16 .3201 .3659 .2358 .77 .39 |
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TiM16 .3201 .3659 .2358 .23 .39 |
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FeM17 .3313 .0 -.4995 .40 .39 |
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TiM17 .3313 .0 -.4995 .60 .39 |
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FeM18 .4356 .2272 .2854 .53 .39 |
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TiM18 .4356 .2272 .2854 .47 .39 |
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O1 .378 .1453 -.139 .53 |
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O2 .5 .5 .0 .53 |
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O3 .613 .5 -.113 .53 |
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O4 .380 .0 -.148 .53 |
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O5 .255 .0717 -.614 .53 |
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O6 .373 .2833 -.152 .53 |
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O7 .3795 .2152 .104 .53 |
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O8 .502 .288 .246 .53 |
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O9 .628 .3569 -.101 .53 |
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O10 .371 .2098 -.396 .53 |
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O11 .494 .1453 -.261 .53 |
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O12 .505 .0 -.242 .53 |
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O13 .5 .065 .0 .53 |
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O14 .381 .074 -.395 .53 |
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O15 .241 .0 -.403 .53 |
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O16 .377 .0 .349 .53 |
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O17 .257 .1441 .124 .53 |
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O18 .249 .2235 -.617 .53 |
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O19 .371 .3554 -.400 .53 |
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O20 .376 .0699 .105 .53 |
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O21 .502 .430 -.231 .53 |
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O22 .367 .5 -.392 .53 |
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O23 .237 .1473 -.362 .53 |
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O24 .382 .1517 .355 .53 |
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O25 .374 .2909 .341 .53 |
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O26 .258 .2089 -.111 .53 |
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O27 .5 .079 -.5 .53 |
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O28 .387 .4284 -.138 .53 |
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O29 .5 .217 .5 .53 |
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O30 .5 .364 .0 .53 |
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O31 .5 .5 -.5 .53 |
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O32 .252 .0749 -.120 .53 |
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O33 .126 .0707 -.358 .53 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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BaFe11Ti3O23 |
| |
Vanderah T A, Wong-Ng W, Toby B H, Browning V M, |
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Shull R D, Geyer R G, Roth R S |
| |
Journal of Solid State Chemistry 143 (1999) 182-197 |
|
Characterization of ternary compounds in the BaO:Fe2O3:TiO2 |
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system: Ba6Fe45Ti17O106 and BaFe11Ti3O23 |
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Note: data from single-crystal X-ray diffraction |
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_database_code_amcsd 0013968 |
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19.561 8.6614 10.120 90 105.62 90 C2/c |
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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 .32589 .25 .0093 .0046 .0150 .0093 .0000 .0037 .0000 |
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FeM1 .06483 .0064 .44697 .65 .0062 .0063 .0060 .0074 -.0008 .0034 -.0005 |
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TiM1 .06483 .0064 .44697 .35 .0062 .0063 .0060 .0074 -.0008 .0034 -.0005 |
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FeM2 -.06677 .6368 .03491 .72 .0056 .0051 .0060 .0068 .0007 .0034 -.0003 |
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TiM2 -.06677 .6368 .03491 .28 .0056 .0051 .0060 .0068 .0007 .0034 -.0003 |
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FeM3 -.06724 .8182 .30542 .63 .0063 .0046 .0075 .0073 -.0006 .0025 -.0004 |
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TiM3 -.06724 .8182 .30542 .37 .0063 .0046 .0075 .0073 -.0006 .0025 -.0004 |
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FeM4 .31749 .0009 .22908 .91 .0051 .0044 .0053 .0062 .0002 .0022 -.0008 |
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TiM4 .31749 .0009 .22908 .09 .0051 .0044 .0053 .0062 .0002 .0022 -.0008 |
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FeM5 .17535 .1533 .24214 .77 .0049 .0030 .0048 .0070 .0000 .0014 .0003 |
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TiM5 .17535 .1533 .24214 .23 .0049 .0030 .0048 .0070 .0000 .0014 .0003 |
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FeM6 .18065 .3123 .51944 .84 .0051 .0027 .0083 .0048 -.0003 .0020 -.0010 |
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TiM6 .18065 .3123 .51944 .16 .0051 .0027 .0083 .0048 -.0003 .0020 -.0010 |
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Fe7 .28509 .3493 .0746 .0124 .0105 .0140 .0149 .0039 .0071 .0029 |
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O1 .2370 .3234 .3768 .0051 |
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O2 .1254 .1586 .3944 .0067 |
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O3 .2453 .1553 .1242 .0059 |
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O4 -.1307 .6705 .3424 .0062 |
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O5 -.1257 .4902 .0961 .0058 |
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O6 -.1160 .8234 .1043 .0046 |
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O7 .2540 .0204 .3588 .0062 |
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O8 .1242 .3349 .1516 .0053 |
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O9 .0010 .1666 .5099 .0073 |
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O10 0 .6693 .25 .008 |
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O11 0 -.0176 .25 .007 |
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O12 0 .5 .5 .008 |
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O13 .1191 .0071 .649 .0068 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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NaV3(SO4)2(OD)6 |
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Grohol D, Huang Q, Toby B H, Lynn J W, Lee Y S, Nocera D G |
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Physical Review B - Condensed Matter 68 (2003) 0944041-0944047 |
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Powder neutron diffraction analysis and magnetic structure of kagome-type |
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vanadium jarosite NaV3(OD)6(SO4)2 |
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Sample: T = 16 K |
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_database_code_amcsd 0015269 |
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7.27586 7.27586 16.7499 90 90 120 R-3m |
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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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Na 0 0 0 .0197 .0235 .0235 .0115 .0117 0 0 |
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V 1/3 1/6 1/6 .0112 |
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D .13888 .27777 .56164 .0144 .0124 .0116 .0190 .0058 .0037 .0073 |
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S 0 0 .31012 .0039 |
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O1 0 0 .39822 .0061 |
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O2 .22138 .11069 .28178 .0062 |
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O3 .12642 .25285 .13271 .0067 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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NaV3(SO4)2(OD)6 |
| |
Grohol D, Huang Qingzhen, Toby B H, Lynn J W, Lee Y S, Nocera D G |
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Physical Review B - Condensed Matter 68 (2003) 0944041-0944047 |
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Powder neutron diffraction analysis and magnetic structure of kagome-type |
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vanadium jarosite NaV3(OD)6(SO4)2 |
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Sample: T = 217 K |
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_database_code_amcsd 0015270 |
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7.27789 7.27789 16.8301 90 90 120 R-3m |
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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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Na 0 0 0 .0674 .0837 .0837 .0332 .0418 0 0 |
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V 1/3 1/6 1/6 .0112 .0097 .0117 .0108 .00486 -.0002 -.0001 |
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S 0 0 .31017 .0086 .0095 .0095 .0064 .00477 0 0 |
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D .13887 .27775 .56149 .0188 .0163 .0157 .0242 .0079 .0055 .0111 |
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O1 0 0 .39685 .0099 .0118 .0118 .0061 .0059 0 0 |
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O2 .22051 .11026 .28111 .0110 .0076 .0132 .0083 .0038 .0006 .0003 |
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O3 .12695 .25390 .13295 .0092 .0079 .0078 .0117 .0039 .0015 .0031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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