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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)
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View JMOL 3-D Structure
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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
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Panunzite |
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Merlino S, Franco E, Mattia C A, Pasero M, De Gennaro M |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1985 (1985) 322-328 |
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The crystal structure of panunzite (natural tetrakalsilite) |
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Locality: Somma-Vesuvius area, Italy |
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Note: x(O7) and y(O11) adjusted to match reported bond lengths |
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_database_code_amcsd 0014796 |
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20.4960 20.4960 8.549 90 90 120 P6_3 |
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atom x y z occ Biso |
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Na -.0196 .2578 .7377 1.19 |
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K1 .5028 .2698 .2405 .88 1.21 |
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Na1 .5028 .2698 .2405 .12 1.21 |
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K2 -.0041 .4759 .2395 .78 .98 |
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Na2 -.0041 .4759 .2395 .22 .98 |
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K3 .2388 .4965 .2453 1.36 |
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K4 .2423 .0286 .2451 .83 1.62 |
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Na4 .2423 .0286 .2451 .17 1.62 |
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K5 0 0 .75 1.56 |
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Al1 .0376 .1598 .5666 .66 |
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Al2 .3282 .1903 .5593 .59 |
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Al3 .3041 .4052 .5583 .55 |
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Al4 .5899 .4272 .5567 .69 |
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Al5 .0673 .4212 .5569 .58 |
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Al6 1/3 2/3 .5541 .42 |
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Si1 .1593 .1223 .4318 .56 |
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Si2 .1380 .3281 .4394 .69 |
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Si3 .4046 .1015 .4380 .77 |
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Si4 .1629 .5892 .4427 .56 |
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Si5 .4208 .3529 .4359 .75 |
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Si6 2/3 1/3 .4475 .55 |
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O1 .1436 .1403 .2534 .75 |
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O2 .1198 .3173 .2532 1.59 |
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O3 .4013 .1187 .2518 1.82 |
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O4 .1510 .5755 .2528 1.77 |
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O5 .4004 .3518 .2548 1.65 |
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O6 2/3 1/3 .2530 1.57 |
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O7 .1403 .4048 .4956 .27 |
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O8 .1082 .1352 .5542 1.06 |
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O9 .3432 .1140 .5284 1.04 |
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O10 .4067 .2715 .4830 1.73 |
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O11 -.0140 .3660 .4458 .95 |
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O12 .4892 .1572 .4930 .46 |
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O13 .1385 .0328 .4365 1.93 |
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O14 .3355 .4962 .4771 1.82 |
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O15 .3710 .3787 .5364 2.04 |
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O16 .2439 .6030 .4841 1.98 |
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O17 .0957 .5125 .5138 .51 |
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O18 .2501 .1814 .4557 2.20 |
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O19 .5104 .4161 .4465 1.21 |
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O20 .5998 .3495 .5035 .59 |
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O21 .0735 .2545 .5236 .61 |
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O22 .2226 .3385 .4578 1.12 |
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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
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