American Mineralogist Crystal Structure Database

3 matching records for this search.

Thomsonite-Ca
 
Gatta G D, Kahlenberg V, Kaindl R, Rotiroti N, Cappelletti P, de Gennaro M
Download am/vol95/AM95_495.pdf
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
Download am/vol95/AM95_495.pdf
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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Panunzite
Download hom/panunzite.pdf
Merlino S, Franco E, Mattia C A, Pasero M, De Gennaro M
 
Neues Jahrbuch fur Mineralogie, Monatshefte 1985 (1985) 322-328
The crystal structure of panunzite (natural tetrakalsilite)
Locality: Somma-Vesuvius area, Italy
Note: x(O7) and y(O11) adjusted to match reported bond lengths
_database_code_amcsd 0014796
20.4960 20.4960 8.549 90 90 120 P6_3
atom      x     y     z occ Biso
Na   -.0196 .2578 .7377     1.19
K1    .5028 .2698 .2405 .88 1.21
Na1   .5028 .2698 .2405 .12 1.21
K2   -.0041 .4759 .2395 .78  .98
Na2  -.0041 .4759 .2395 .22  .98
K3    .2388 .4965 .2453     1.36
K4    .2423 .0286 .2451 .83 1.62
Na4   .2423 .0286 .2451 .17 1.62
K5        0     0   .75     1.56
Al1   .0376 .1598 .5666      .66
Al2   .3282 .1903 .5593      .59
Al3   .3041 .4052 .5583      .55
Al4   .5899 .4272 .5567      .69
Al5   .0673 .4212 .5569      .58
Al6     1/3   2/3 .5541      .42
Si1   .1593 .1223 .4318      .56
Si2   .1380 .3281 .4394      .69
Si3   .4046 .1015 .4380      .77
Si4   .1629 .5892 .4427      .56
Si5   .4208 .3529 .4359      .75
Si6     2/3   1/3 .4475      .55
O1    .1436 .1403 .2534      .75
O2    .1198 .3173 .2532     1.59
O3    .4013 .1187 .2518     1.82
O4    .1510 .5755 .2528     1.77
O5    .4004 .3518 .2548     1.65
O6      2/3   1/3 .2530     1.57
O7    .1403 .4048 .4956      .27
O8    .1082 .1352 .5542     1.06
O9    .3432 .1140 .5284     1.04
O10   .4067 .2715 .4830     1.73
O11  -.0140 .3660 .4458      .95
O12   .4892 .1572 .4930      .46
O13   .1385 .0328 .4365     1.93
O14   .3355 .4962 .4771     1.82
O15   .3710 .3787 .5364     2.04
O16   .2439 .6030 .4841     1.98
O17   .0957 .5125 .5138      .51
O18   .2501 .1814 .4557     2.20
O19   .5104 .4161 .4465     1.21
O20   .5998 .3495 .5035      .59
O21   .0735 .2545 .5236      .61
O22   .2226 .3385 .4578     1.12
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 3
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