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Thomsonite-Ca |
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Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M |
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American Mineralogist 95 (2010) 495-502 |
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Crystal structure and low-temperature behavior of "disordered" thomsonite |
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Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy |
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T = 295.5 K |
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_database_code_amcsd 0005037 |
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13.0809 13.0597 6.6051 90 90 90 Pbmn |
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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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Na .05755 0 .27736 .700 .0135 .0127 .0152 .0126 0 .0019 0 |
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CaNa .05755 0 .27736 .300 .0135 .0127 .0152 .0126 0 .0019 0 |
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Ca .5 .02423 0 .473 .0144 .0096 .0247 .0088 0 .0015 0 |
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AlT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018 |
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SiT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018 |
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AlT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033 |
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SiT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033 |
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AlT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0 |
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SiT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0 |
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O1 .35599 0 .2320 .0116 .0103 .0099 .0146 0 .0009 0 |
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O2 .18715 .12254 .15831 .0202 .0133 .0291 .0181 -.0030 .0000 -.0022 |
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O3 0 .13831 0 .0128 .0102 .0124 .0158 0 -.0002 0 |
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O4 .38882 .18394 .08666 .0203 .0266 .0148 .0194 .0027 -.0018 .0016 |
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O5 .31168 .16259 .48011 .0181 .0182 .0225 .0136 .0048 .0006 .0017 |
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O6 .16322 .19105 .76725 .0169 .0207 .0169 .0132 -.0061 .0012 -.0007 |
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OW1 .12651 0 .6214 .952 .0301 .0343 .0111 .0449 0 -.0140 0 |
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OW2 .39281 0 .7218 .966 .0282 .0355 .0276 .0216 0 -.0137 0 |
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OW3 0 .15299 .5 .912 .0300 .0227 .0279 .0395 0 -.0162 0 |
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HW1 .1557 .0552 .678 .952 .069 |
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HW2 .3776 .0600 .652 .966 .067 |
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HW3 .0426 .1975 .557 .912 .081 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Thomsonite-Ca |
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Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M |
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American Mineralogist 95 (2010) 495-502 |
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Crystal structure and low-temperature behavior of "disordered" thomsonite |
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Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy |
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T = 98.0 K |
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_database_code_amcsd 0005038 |
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13.0603 13.0456 6.5981 90 90 90 Pbmn |
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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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Na .05752 0 .27934 .676 .0066 .0069 .0073 .0056 0 .0010 0 |
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CaNa .05752 0 .27934 .324 .0066 .0069 .0073 .0056 0 .0010 0 |
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Ca .5 .02656 0 .474 .0059 .0048 .0096 .0034 0 .0004 0 |
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AlT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046 |
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SiT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046 |
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AlT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049 |
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SiT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049 |
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AlT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0 |
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SiT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0 |
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O1 .35713 0 .23256 .0076 .0064 .0080 .0085 0 .0006 0 |
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O2 .18719 .12228 .16066 .0144 .0109 .0206 .0116 -.0034 .0021 -.0041 |
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O3 0 .13719 0 .0096 .0077 .0101 .0110 0 -.0001 0 |
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O4 .38882 .18421 .08607 .0147 .0211 .0106 .0126 .0030 -.0035 -.0011 |
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O5 .31316 .16315 .48127 .0114 .0105 .0146 .0094 .0015 .0001 .0035 |
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O6 .16354 .18953 .76774 .0109 .0145 .0100 .0083 -.0030 -.0005 -.0012 |
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OW1 .12617 0 .6206 .947 .0161 .0183 .005 .0249 0 -.0079 0 |
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OW2 .39103 0 .7239 .979 .0124 .0153 .0121 .0098 0 -.0050 0 |
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OW3 0 .15273 .5 .923 .0170 .0135 .0118 .0257 0 -.0124 0 |
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HW1 .1551 .0571 .677 .947 .047 |
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HW2 .3736 .0561 .653 .979 .040 |
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HW3 .0396 .1951 .561 .923 .042 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Thomsonite-Ca |
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Stahl K, Kvick A, Smith J V |
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Acta Crystallographica C46 (1990) 1370-1373 |
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Thomsonite, a neutron diffraction study at 13 K |
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Sample: T = 13 K |
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_database_code_amcsd 0010164 |
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13.1043 13.0569 13.2463 90 90 90 Pncn |
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atom x y z occ Biso |
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Na .05834 .50375 .36020 .5 .56 |
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Ca .05834 .50375 .36020 .5 .56 |
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Ca .49916 .47480 .49915 .44 .53 |
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Sr .49916 .47480 .49915 .06 .53 |
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Si1 .25 .25 .68808 .21 |
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Al1 .25 .75 .69025 .22 |
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Si2 .11302 .69465 .50019 .26 |
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Al2 .11948 .30637 .49585 .23 |
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Si3 .30886 .38484 .37739 .25 |
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Al3 .31012 .62393 .38013 .26 |
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O1 .16923 .31182 .61795 .43 |
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O2 .15866 .69043 .61417 .43 |
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O3 .31377 .33088 .75611 .43 |
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O4 .31301 .65759 .76235 .44 |
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O5 .00214 .63666 .50126 .44 |
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O6 .18383 .62910 .42295 .51 |
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O7 .19041 .38525 .41545 .48 |
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O8 .10428 .81256 .46124 .46 |
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O9 .11827 .18080 .45269 .50 |
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O10 .35702 .49933 .38296 .38 |
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OW1 .12620 .50179 .18922 .90 |
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OW2 .38972 .49775 .63828 .77 |
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OW3 0 .65045 .75 1.21 |
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OW4 0 .34407 .75 1.06 |
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H1 .15862 .43726 .66126 1.75 |
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H2 .15679 .55944 .66093 1.84 |
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H3 .36905 .43779 .67664 1.96 |
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H4 .37059 .55568 .68072 1.93 |
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H5 .04677 .69191 .71289 2.34 |
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H6 .05035 .30212 .71813 2.53 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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