American Mineralogist Crystal Structure Database

6 matching records for this search.

Phillipsite
 
Gatta G D, Cappelletti P, Rotiroti N, Slebodnick C, Rinaldi R
Download am/vol94/AM94_190.pdf
American Mineralogist 94 (2009) 190-199
New insights into the crystal structure and crystal chemistry of the zeolite
phillipsite
Locality: "Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia
Note: T = 298 K
Note: Chemistry and structural occupancy are not consistent
_database_code_amcsd 0004834
9.9238 14.3145 8.7416 90 124.920 90 P2_1/m
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K1    .8674    .25   .226  .58  .0543   .078   .023   .065      0   .042      0
K2    .8451    .25   .187  .30   .059   .057   .035   .112      0   .064      0
Na    .6682 .37452  .5593  .36  .0324  .0334  .0416  .0267 -.0131  .0199 -.0075
Ca    .6682 .37452  .5593  .16  .0324  .0334  .0416  .0267 -.0131  .0199 -.0075
Al1  .72527 .00683 .28477 .375 .01380  .0123  .0156  .0122  .0007  .0063 -.0008
Al2  .42172 .13923 .04494 .375 .01350  .0122  .0122  .0145  .0010  .0067 -.0003
Al3  .04307 .02522 .28043 .375 .01287  .0142  .0139  .0112 -.0017  .0077 -.0009
Al4  .08288 .14052 .00296 .375 .01359  .0166  .0112  .0156 -.0009  .0108 -.0005
Si1  .72527 .00683 .28477 .625 .01380  .0123  .0156  .0122  .0007  .0063 -.0008
Si2  .42172 .13923 .04494 .625 .01350  .0122  .0122  .0145  .0010  .0067 -.0003
Si3  .04307 .02522 .28043 .625 .01287  .0142  .0139  .0112 -.0017  .0077 -.0009
Si4  .08288 .14052 .00296 .625 .01359  .0166  .0112  .0156 -.0009  .0108 -.0005
O1    .0615 .11290  .1724       .0250  .0347  .0237  .0235 -.0004  .0207  .0036
O2    .6291 .58688  .1499       .0261  .0326  .0239  .0221  .0050  .0158  .0056
O3    .5947 .09597  .2286       .0276  .0204  .0280  .0241  .0072  .0067 -.0010
O4    .0399 .92452  .1868       .0267  .0306  .0196  .0251 -.0006  .0130 -.0060
O5    .8771 .04490  .2722       .0262  .0247  .0282  .0331 -.0015  .0207 -.0008
O6    .2793 .37402  .0853       .0299  .0237  .0350  .0358 -.0020  .0197 -.0015
O7    .7927 .52202  .5036       .0249  .0211  .0333  .0152  .0012  .0074 -.0020
O8    .5455    .75 -.0257       .0275  .0360  .0148  .0336      0  .0211      0
O9    .0224    .25 -.0610       .0276  .0343  .0160  .0269      0  .0143      0
Wat1 1.2177    .25  .5627  .91   .081   .130   .042   .047      0   .036      0
Wat2  .2129    .75  .4774  .95   .088   .060   .127   .039      0   .007      0
Wat3  .3513  .6450  .1717  .87   .110   .070   .180   .095   .005   .055  -.006
Wat4   .582   .786   .568  .29   .066   .032   .093   .047   .003   .008  -.008
Wat4   .545   .735   .551  .14   .051
Wat5  .5209  .9854  .5421 .432   .084   .076   .116   .096   .009   .071   .042
Wat6  .5984  .8864  .5662  .30   .133   .075   .189   .058  -.070  -.008   .064
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Phillipsite
 
Gatta G D, Cappelletti P, Rotiroti N, Slebodnick C, Rinaldi R
Download am/vol94/AM94_190.pdf
American Mineralogist 94 (2009) 190-199
New insights into the crystal structure and crystal chemistry of the zeolite
phillipsite
Locality: "Newer Volcanic Suite," Richmond, Melbourne, Victoria, Australia
Note: T = 100 K
Note: Chemistry and structural occupancy are not consistent
_database_code_amcsd 0004835
9.8511 14.2476 8.6422 90 124.319 90 P2_1/m
atom      x      y       z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
K1   .85967    .25   .2279 .796  .0299  .0300  .0147  .0432       0  .0196       0
K2     .822    .25    .138 .075   .028   .023   .026   .047       0   .027       0
Na1  .39299 .37620   .5585  .35  .0235  .0152  .0318  .0192   .0023  .0071  -.0068
Ca1  .39299 .37620   .5585  .15  .0235  .0152  .0318  .0192   .0023  .0071  -.0068
Na2   .4560  .3150    .656 .045   .058
Ca2   .4560  .3150    .656 .025   .058
Al1  .73740 .02709  .28032 .375 .00971 .00852 .00999 .00851  .00073 .00352 -.00092
Al2  .42066 .14079 -.00085 .375 .01058 .01106 .01159 .00986 -.00117 .00619 -.00032
Al3  .06192 .00519  .28590 .375 .01068 .01106 .01159 .00986 -.00117 .00619 -.00032
Al4  .12529 .13921  .04726 .375 .01030 .01173 .00958 .01115 -.00097 .00739  .00008
Si1  .73740 .02709  .28032 .625 .00971 .00852 .00999 .00851  .00073 .00352 -.00092
Si2  .42066 .14079 -.00085 .625 .01058 .01106 .01159 .00986 -.00117 .00619 -.00032
Si3  .06192 .00519  .28590 .625 .01068 .01106 .01159 .00986 -.00117 .00619 -.00032
Si4  .12529 .13921  .04726 .625 .01030 .01173 .00958 .01115 -.00097 .00739  .00008
O1   .13911 .09415  .23177      .02237  .0293  .0225  .0188  -.0077  .0157  -.0012
O2   .64477 .57363  .18824      .02025  .0232  .0147  .0203   .0033  .0108   .0037
O3   .61319 .11578  .16950      .01856  .0138  .0167  .0179   .0026  .0045   .0020
O4   .02204 .91187  .14892      .02034  .0198  .0193  .0166  -.0004  .0070  -.0028
O5   .89803 .04451  .27452      .01971  .0160  .0207  .0232   .0011  .0115  -.0010
O6   .30724 .37356  .08322       .0239  .0196  .0280  .0293   .0001  .0169  -.0007
O7   .78704 .47439  .49591      .01927  .0189  .0253  .0121  -.0031  .0079  -.0016
O8   .58790    .75   .0709       .0219  .0282  .0152  .0186       0  .0110       0
O9   .07278    .25   .0317       .0212  .0222  .0127  .0251       0  .0110       0
Wat1 1.2322    .25   .5194 .895  .0537  .0521   .089  .0222       0  .0222       0
Wat2  .1594    .75   .4340 .873  .0347  .0419  .0204  .0276       0  .0110       0
Wat3  .3190  .8485   .1715 .748  .0717  .0485   .101   .083   .0033  .0476   .0116
Wat4  .4937  .7787   .5669 .393  .0499  .0303   .088  .0295  -.0094  .0154   .0040
Wat5  .5196  .9840   .5356 .441   .074   .031   .092   .100   .0298   .037    .035
Wat6  .4852  .8954   .5800 .277   .073   .084   .111   .029    .076   .035    .031
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinoptilolite-Ca
 
Cappelletti P, Langella A, Cruciani G
 
European Journal of Mineralogy 11 (1999) 1051-1060
Crystal-chemistry and synchrotron Rietveld refinement
of two different clinoptilolites from volcanoclastites
of North-Western Sardinia
Sample: LAC1
Locality: volcanoclastites of North-Western Sardinia
_database_code_amcsd 0006812
17.6750 17.9572 7.4091 90 116.304 90 C2/m
atom     x     y     z occ Uiso
Na1   .138     0  .692 .33  .05
Ca2   .047    .5  .196 .43  .07
K3    .242    .5  .041 .32  .03
Mg4      0     0    .5 .26  .06
Si1  .1783 .1704 .0982      .01
Si2  .2119 .4118 .5060      .02
Si3  .2098 .1914 .7103      .02
Si4  .0686 .2998 .4192      .01
Si5      0 .2185     0      .01
O1   .1941    .5 .4597      .02
O2   .2316 .1242 .6019      .02
O3   .1842 .1575 .8819      .03
O4   .2323 .1046 .2493      .03
O5       0 .3275    .5      .03
O6   .0785 .1599 .0599      .01
O7   .1265 .2342 .5573      .03
O8   .0114 .2769 .1830      .01
O9   .2113 .2526 .1843      .02
O10  .1169 .3764 .4214      .02
Wat1  .321     0  .073 .68  .12
Wat2  .131     0  .926 .30  .07
Wat3  .081  .414  .961      .11
Wat4    .5     0    .5      .03
Wat5  .016  .096  .414  .5  .07
Wat6  .091     0  .316  .5  .20
Wat7  .085     0  .704  .5  .12
Wat8  .051     0  .099 .49  .15
Wat9  .149     0  .624 .48  .17
Wat10 .008     0  .753 .26  .13
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinoptilolite-Ca
 
Cappelletti P, Langella A, Cruciani G
 
European Journal of Mineralogy 11 (1999) 1051-1060
Crystal-chemistry and synchrotron Rietveld refinement
of two different clinoptilolites from volcanoclastites
of North-Western Sardinia
Sample: ZC16
Locality: volcanoclastites of North-Western Sardinia
_database_code_amcsd 0006813
17.6589 17.9241 7.4034 90 116.243 90 C2/m
atom     x     y     z  occ Uiso
Na1   .157     0  .590  .13  .04
Ca2   .043    .5  .179  .37  .10
K3    .234    .5  .038  .61  .07
Si1  .1795 .1713 .0990       .01
Si2  .2103 .4119 .5035       .02
Si3  .2074 .1892 .7067       .02
Si4  .0682 .2993 .4188       .01
Si5      0 .2170     0       .01
O1   .1872    .5 .4726       .02
O2   .2367 .1240 .6081       .03
O3   .1917 .1530 .8916       .03
O4   .2349 .1059 .2535       .03
O5       0 .3282    .5       .04
O6   .0799 .1595 .0569       .01
O7   .1275 .2347 .5541       .03
O8   .0168 .2771 .1818       .01
O9   .2139 .2532 .1927       .02
O10  .1169 .3764 .4214       .03
Wat1  .335     0  .092  .38  .09
Wat2  .118     0  .864  .44  .06
Wat3  .082  .408  .964 1.05  .14
Wat4    .5     0    .5       .03
Wat5  .027  .108  .396  .51  .04
Wat6  .125     0  .357  .37  .05
Wat7  .072     0  .683  .69  .22
Wat8  .055     0  .154  .93  .17
Wat9  .149     0  .682  .73  .11
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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Total number of retrieved datasets: 6
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