Thomsonite-Ca
Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M
American Mineralogist 95 (2010) 495-502
Crystal structure and low-temperature behavior of "disordered" thomsonite
Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy
T = 295.5 K
_database_code_amcsd 0005037
13.0809 13.0597 6.6051 90 90 90 Pbmn
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na .05755 0 .27736 .700 .0135 .0127 .0152 .0126 0 .0019 0
CaNa .05755 0 .27736 .300 .0135 .0127 .0152 .0126 0 .0019 0
Ca .5 .02423 0 .473 .0144 .0096 .0247 .0088 0 .0015 0
AlT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018
SiT1 .30886 .11926 .24134 .5 .0077 .0069 .0094 .0067 .00102 .00009 -.00018
AlT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033
SiT2 .11609 .19516 .00259 .5 .0077 .0080 .0076 .0075 -.00156 .00091 -.00033
AlT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0
SiT3 .25 .25 .62085 .5 .0070 .0078 .0074 .0057 -.0009 0 0
O1 .35599 0 .2320 .0116 .0103 .0099 .0146 0 .0009 0
O2 .18715 .12254 .15831 .0202 .0133 .0291 .0181 -.0030 .0000 -.0022
O3 0 .13831 0 .0128 .0102 .0124 .0158 0 -.0002 0
O4 .38882 .18394 .08666 .0203 .0266 .0148 .0194 .0027 -.0018 .0016
O5 .31168 .16259 .48011 .0181 .0182 .0225 .0136 .0048 .0006 .0017
O6 .16322 .19105 .76725 .0169 .0207 .0169 .0132 -.0061 .0012 -.0007
OW1 .12651 0 .6214 .952 .0301 .0343 .0111 .0449 0 -.0140 0
OW2 .39281 0 .7218 .966 .0282 .0355 .0276 .0216 0 -.0137 0
OW3 0 .15299 .5 .912 .0300 .0227 .0279 .0395 0 -.0162 0
HW1 .1557 .0552 .678 .952 .069
HW2 .3776 .0600 .652 .966 .067
HW3 .0426 .1975 .557 .912 .081
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Thomsonite-Ca
Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M
American Mineralogist 95 (2010) 495-502
Crystal structure and low-temperature behavior of "disordered" thomsonite
Locality: Terzigno, Somma-Vesuvius volcanic complex, Naples Province, Italy
T = 98.0 K
_database_code_amcsd 0005038
13.0603 13.0456 6.5981 90 90 90 Pbmn
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na .05752 0 .27934 .676 .0066 .0069 .0073 .0056 0 .0010 0
CaNa .05752 0 .27934 .324 .0066 .0069 .0073 .0056 0 .0010 0
Ca .5 .02656 0 .474 .0059 .0048 .0096 .0034 0 .0004 0
AlT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046
SiT1 .30955 .11932 .24222 .5 .0053 .0048 .0071 .0041 .00086 -.00012 -.00046
AlT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049
SiT2 .11617 .19432 .00348 .5 .0049 .0058 .0045 .0044 -.00081 .00119 -.00049
AlT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0
SiT3 .25 .25 .62166 .5 .0043 .0049 .0042 .0037 -.0006 0 0
O1 .35713 0 .23256 .0076 .0064 .0080 .0085 0 .0006 0
O2 .18719 .12228 .16066 .0144 .0109 .0206 .0116 -.0034 .0021 -.0041
O3 0 .13719 0 .0096 .0077 .0101 .0110 0 -.0001 0
O4 .38882 .18421 .08607 .0147 .0211 .0106 .0126 .0030 -.0035 -.0011
O5 .31316 .16315 .48127 .0114 .0105 .0146 .0094 .0015 .0001 .0035
O6 .16354 .18953 .76774 .0109 .0145 .0100 .0083 -.0030 -.0005 -.0012
OW1 .12617 0 .6206 .947 .0161 .0183 .005 .0249 0 -.0079 0
OW2 .39103 0 .7239 .979 .0124 .0153 .0121 .0098 0 -.0050 0
OW3 0 .15273 .5 .923 .0170 .0135 .0118 .0257 0 -.0124 0
HW1 .1551 .0571 .677 .947 .047
HW2 .3736 .0561 .653 .979 .040
HW3 .0396 .1951 .561 .923 .042
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Thomsonite-Ca
Stahl K, Kvick A, Smith J V
Acta Crystallographica C46 (1990) 1370-1373
Thomsonite, a neutron diffraction study at 13 K
Sample: T = 13 K
_database_code_amcsd 0010164
13.1043 13.0569 13.2463 90 90 90 Pncn
atom x y z occ Biso
Na .05834 .50375 .36020 .5 .56
Ca .05834 .50375 .36020 .5 .56
Ca .49916 .47480 .49915 .44 .53
Sr .49916 .47480 .49915 .06 .53
Si1 .25 .25 .68808 .21
Al1 .25 .75 .69025 .22
Si2 .11302 .69465 .50019 .26
Al2 .11948 .30637 .49585 .23
Si3 .30886 .38484 .37739 .25
Al3 .31012 .62393 .38013 .26
O1 .16923 .31182 .61795 .43
O2 .15866 .69043 .61417 .43
O3 .31377 .33088 .75611 .43
O4 .31301 .65759 .76235 .44
O5 .00214 .63666 .50126 .44
O6 .18383 .62910 .42295 .51
O7 .19041 .38525 .41545 .48
O8 .10428 .81256 .46124 .46
O9 .11827 .18080 .45269 .50
O10 .35702 .49933 .38296 .38
OW1 .12620 .50179 .18922 .90
OW2 .38972 .49775 .63828 .77
OW3 0 .65045 .75 1.21
OW4 0 .34407 .75 1.06
H1 .15862 .43726 .66126 1.75
H2 .15679 .55944 .66093 1.84
H3 .36905 .43779 .67664 1.96
H4 .37059 .55568 .68072 1.93
H5 .04677 .69191 .71289 2.34
H6 .05035 .30212 .71813 2.53
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