|
Labradorite |
 |
Wenk H R, Joswig W, Tagai T, Korekawa M, Smith B K |
 |
American Mineralogist 65 (1980) 81-95 |
|
The average structure of An 62-66 labradorite |
|
Surtsey x-ray |
|
feldspar |
|
_database_code_amcsd 0000757 |
|
8.1736 12.8736 7.1022 93.462 116.054 90.475 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .2665 .9862 .1649 .325 .0047 .0095 .0156 -.0023 0.0048 -.0074 |
|
Na1 .2665 .9862 .1649 .160 .0047 .0095 .0156 -.0023 0.0048 -.0074 |
|
Ca2 .2723 .0306 .0952 .325 .0034 .00276 .0087 0.00127 0.0011 -.00157 |
|
Na2 .2723 .0306 .0952 .160 .0034 .00276 .0087 0.00127 0.0011 -.00157 |
|
Si1 .00632 .16304 .21518 .595 .0033 .0012 .0042 -.00043 0.00153 0.00022 |
|
Al1 .00632 .16304 .21518 .405 .0033 .0012 .0042 -.00043 0.00153 0.00022 |
|
Si2 .00264 .81626 .23099 .595 .00342 .00126 .00389 0.00090 0.00145 0.00020 |
|
Al2 .00264 .81626 .23099 .405 .00342 .00126 .00389 0.00090 0.00145 0.00020 |
|
Si3 .68589 .10882 .31775 .595 .0030 .00091 .0062 0.00024 0.00144 0.00013 |
|
Al3 .68589 .10882 .31775 .405 .0030 .00091 .0062 0.00024 0.00144 0.00013 |
|
Si4 .68100 .87870 .35715 .595 .0025 .0007 .0049 0.00017 0.00128 0.00043 |
|
Al4 .68100 .87870 .35715 .405 .0025 .0007 .0049 0.00017 0.00128 0.00043 |
|
Oa1 .0042 .1290 .9811 .0114 .00287 .0080 0.00101 0.0058 0.00086 |
|
Oa2 .5798 .9914 .2789 .0043 .00146 .0099 0.00017 0.0026 0.00079 |
|
Obo .8131 .1037 .1886 .0082 .00192 .0147 -.00041 0.0067 -.00031 |
|
Obm .8156 .8532 .2435 .0082 .00269 .0212 0.00081 0.0079 -.00070 |
|
Oco .0139 .2895 .2818 .0072 .00242 .0122 -.00056 0.0045 0.00048 |
|
Ocm .0125 .6869 .2133 .0074 .00244 .0097 0.00181 0.0021 -.00020 |
|
Odo .1979 .1073 .3822 .0070 .00226 .0086 0.00060 0.0015 0.00050 |
|
Odm .1900 .8661 .4292 .0075 .00263 .0118 0.00085 -.0001 -.00062 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Labradorite |
|
Wenk H R, Joswig W, Tagai T, Korekawa M, Smith B K |
|
American Mineralogist 65 (1980) 81-95 |
|
The average structure of An 62-66 labradorite |
|
Surtsey neutron |
|
feldspar |
|
_database_code_amcsd 0000758 |
|
8.1736 12.8736 7.1022 93.462 116.054 90.475 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .2666 .9870 .1620 .325 0.0061 0.0099 0.0180 -.0024 0.0058 -.0073 |
|
Na1 .2666 .9870 .1620 .160 0.0061 0.0099 0.0180 -.0024 0.0058 -.0073 |
|
Ca2 .2733 .0309 .0950 .325 0.0021 0.0031 0.0102 0.0018 0.0012 -.0004 |
|
Na2 .2733 .0309 .0950 .160 0.0021 0.0031 0.0102 0.0018 0.0012 -.0004 |
|
Si1 .0062 .1632 .2153 .595 0.0037 0.0018 0.0077 0.0000 0.0025 0.0004 |
|
Al1 .0062 .1632 .2153 .405 0.0037 0.0018 0.0077 0.0000 0.0025 0.0004 |
|
Si2 .0026 .8163 .2306 .595 0.0042 0.0020 0.0075 0.0012 0.0032 0.0003 |
|
Al2 .0026 .8163 .2306 .405 0.0042 0.0020 0.0075 0.0012 0.0032 0.0003 |
|
Si3 .6848 .1088 .3177 .595 0.0034 0.0015 0.0089 0.0005 0.0029 0.0002 |
|
Al3 .6848 .1088 .3177 .405 0.0034 0.0015 0.0089 0.0005 0.0029 0.0002 |
|
Si4 .6806 .8790 .3571 .595 0.0032 0.0013 0.0095 0.0003 0.0034 0.0006 |
|
Al4 .6806 .8790 .3517 .405 0.0032 0.0013 0.0095 0.0003 0.0034 0.0006 |
|
Oa1 .0039 .1290 .9808 0.0108 0.0034 0.0114 0.0010 0.0071 0.0011 |
|
Oa2 .5799 .9912 .2786 0.0047 0.0019 0.0125 0.0004 0.0035 0.0009 |
|
Obo .8130 .1036 .1892 0.0080 0.0026 0.0172 -.0003 0.0076 -.0001 |
|
Obm .8158 .8530 .2444 0.0080 0.0034 0.0236 0.0011 0.0097 -.0004 |
|
Oco .0143 .2895 .2817 0.0069 0.0028 0.0146 -.0006 0.0051 0.0006 |
|
Ocm .0122 .6866 .2130 0.0069 0.0029 0.0116 0.0016 0.0027 -.0003 |
|
Odo .1972 .1074 .3816 0.0069 0.0027 0.0113 0.0006 0.0025 0.0006 |
|
Odm .1902 .8660 .4293 0.0072 0.0032 0.0148 0.0007 0.0013 -.0005 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Labradorite |
|
Wenk H R, Joswig W, Tagai T, Korekawa M, Smith B K |
|
American Mineralogist 65 (1980) 81-95 |
|
The average structure of An 62-66 labradorite |
|
Lake County x-ray |
|
feldspar |
|
_database_code_amcsd 0000759 |
|
8.1747 12.8706 7.1014 93.461 116.086 90.514 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .2663 .9834 .1687 .317 .00479 .00661 .01010 -.00197 0.00372 -.00447 |
|
Na1 .2663 .9834 .1687 .183 .00479 .00661 .01010 -.00197 0.00372 -.00447 |
|
Ca2 .2709 .0300 .0970 .317 .00434 .00338 .00960 0.00115 0.00085 -.00221 |
|
Na2 .2709 .0300 .0970 .183 .00434 .00338 .00960 0.00115 0.00085 -.00221 |
|
Si1 .00588 .16271 .21481 .587 .00431 .00164 .00498 -.00043 0.00174 0.00035 |
|
Al1 .00588 .16271 .21481 .412 .00431 .00164 .00498 -.00043 0.00174 0.00035 |
|
Si2 .00275 .81645 .23109 .587 .00365 .00139 .00329 0.00071 0.00121 0.00003 |
|
Al2 .00275 .81645 .23109 .412 .00365 .00139 .00329 0.00071 0.00121 0.00003 |
|
Si3 .68425 .10878 .31709 .587 .00331 .00107 .00491 0.00016 0.00120 0.00000 |
|
Al3 .68425 .10878 .31709 .412 .00331 .00107 .00491 0.00016 0.00120 0.00000 |
|
Si4 .68086 .87873 .35765 .587 .00331 .00113 .00508 0.00005 0.00126 0.00049 |
|
Al4 .68086 .87873 .35165 .412 .00331 .00113 .00508 0.00005 0.00126 0.00049 |
|
Oa1 .0027 .1281 .9796 .01119 .00289 .00645 0.00087 0.00551 0.00088 |
|
Oa2 .5787 .9913 .2777 .00495 .00158 .00789 0.00010 0.00184 0.00060 |
|
Obo .8121 .1033 .1879 .00853 .00213 .01321 -.00064 0.00564 -.00047 |
|
Obm .8152 .8540 .2435 .00868 .00294 .02168 0.00054 0.00743 -.00107 |
|
Oco .0141 .2892 .2830 .00681 .00280 .01179 -.00075 0.00370 0.00080 |
|
Ocm .0115 .6866 .2118 .00657 .00269 .00880 0.00117 0.00159 -.00077 |
|
Odo .1976 .1065 .3816 .00729 .00231 .00754 0.00027 0.00058 0.00043 |
|
Odm .1906 .8657 .4307 .00810 .00301 .00998 0.00070 -.00055 -.00079 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Labradorite |
|
Wenk H R, Joswig W, Tagai T, Korekawa M, Smith B K |
|
American Mineralogist 65 (1980) 81-95 |
|
The average structure of An 62-66 labradorite |
|
Lake County neutron |
|
feldspar |
|
_database_code_amcsd 0000760 |
|
8.1747 12.8706 7.1014 93.461 116.086 90.514 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .269 .975 .176 .325 0.0051 0.0052 0.0187 -.0010 0.0008 -.0034 |
|
Na1 .269 .975 .176 .175 0.0051 0.0052 0.0187 -.0010 0.0008 -.0034 |
|
Ca2 .273 .032 .098 .325 0.0050 0.0033 0.0100 0.0035 -.0031 -.0047 |
|
Na2 .273 .032 .098 .175 0.0050 0.0033 0.0100 0.0035 -.0031 -.0047 |
|
Si1 .0053 .1632 .2152 .587 0.0049 0.0015 0.0068 -.0004 0.0000 0.0003 |
|
Al1 .0053 .1632 .2152 .412 0.0049 0.0015 0.0068 -.0004 0.0000 0.0003 |
|
Si2 .0034 .8163 .2314 .587 0.0048 0.0020 0.0062 0.0006 0.0003 0.0003 |
|
Al2 .0034 .8163 .2314 .412 0.0048 0.0020 0.0062 0.0006 0.0003 0.0003 |
|
Si3 .6831 .1087 .3158 .587 0.0051 0.0189 0.0046 0.0002 0.0002 -.0002 |
|
Al3 .6831 .1087 .3158 .412 0.0051 0.0189 0.0046 0.0002 0.0002 -.0002 |
|
Si4 .6796 .8786 .3584 .587 0.0047 0.0012 0.0059 -.0005 -.0003 -.0001 |
|
Al4 .6796 .8786 .3584 .412 0.0047 0.0012 0.0059 -.0005 -.0003 -.0001 |
|
Oa1 .0029 .1279 .9794 0.0119 0.0029 0.0060 0.0005 0.0039 0.0010 |
|
Oa2 .5794 .9913 .2784 0.0049 0.0019 0.0104 -.0001 0.0017 0.0002 |
|
Obo .8123 .1030 .1882 0.0090 0.0026 0.0145 -.0006 0.0039 -.0012 |
|
Obm .8160 .8537 .2444 0.0086 0.0031 0.0268 0.0006 0.0059 -.0010 |
|
Oco .0145 .2869 .2823 0.0071 0.0028 0.0128 -.0008 0.0020 0.0015 |
|
Ocm .0117 .6868 .2126 0.0086 0.0039 0.0117 0.0017 0.0022 0.0000 |
|
Odo .1974 .1065 .3822 0.0074 0.0024 0.0100 0.0005 -.0013 0.0010 |
|
Odm .1905 .8656 .4299 0.0082 0.0031 0.0110 0.0007 -.0079 -.0009 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Labradorite |
|
Wenk H R, Joswig W, Tagai T, Korekawa M, Smith B K |
|
American Mineralogist 65 (1980) 81-95 |
|
The average structure of An 62-66 labradorite |
|
Verzasca x-ray |
|
feldspar |
|
_database_code_amcsd 0000761 |
|
8.151 12.829 7.103 93.62 116.21 89.7 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .2679 .9787 .1659 .32 .00540 .00764 .01530 -.00184 0.00490 -.00570 |
|
Na1 .2679 .9787 .1659 .18 .00540 .00764 .01530 -.00184 0.00490 -.00570 |
|
Ca2 .2713 .0285 .1023 .32 .00364 .00293 .01000 0.00117 0.00089 -.00170 |
|
Na2 .2713 .0285 .1023 .18 .00364 .00293 .01000 0.00117 0.00089 -.00170 |
|
Si1 .00665 .16503 .21328 .592 .00342 .00177 .00440 -.00048 0.00140 0.00046 |
|
Al1 .00665 .16503 .21328 .407 .00342 .00177 .00440 -.00048 0.00140 0.00046 |
|
Si2 .00338 .81758 .23205 .592 .00335 .00172 .00347 0.00121 0.00119 0.00022 |
|
Al2 .00338 .81758 .23205 .407 .00335 .00172 .00347 0.00121 0.00119 0.00022 |
|
Si3 .68674 .10935 .31711 .592 .00226 .00082 .00400 0.00033 0.00082 0.00008 |
|
Al3 .68674 .10935 .31711 .407 .00226 .00082 .00400 0.00033 0.00082 0.00008 |
|
Si4 .68204 .87952 .35720 .592 .00263 .00108 .00460 0.00019 0.00141 0.00051 |
|
Al4 .68204 .87952 .35720 .407 .00263 .00108 .00460 0.00019 0.00141 0.00051 |
|
Oa1 .0033 .1303 .9779 .01000 .00364 .00850 0.00068 0.00550 0.00132 |
|
Oa2 .5833 .9932 .2788 .00500 .00187 .00790 -.00003 0.00170 0.00079 |
|
Obo .8127 .1068 .1902 .00750 .00233 .01200 -.00047 0.00580 -.00008 |
|
Obm .8170 .8527 .2466 .00840 .00309 .01910 0.00070 0.00810 -.00031 |
|
Oco .0145 .2931 .2778 .00670 .00306 .01080 -.00088 0.00320 0.00073 |
|
Ocm .0163 .6890 .2174 .00750 .00325 .00930 0.00238 0.00140 -.00085 |
|
Odo .1990 .1082 .3850 .00710 .00265 .00710 -.00004 0.00090 0.00044 |
|
Odm .1889 .8671 .4314 .00750 .00290 .00860 0.00044 0.00080 -.00045 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Labradorite |
|
Wenk H R, Joswig W, Tagai T, Korekawa M, Smith B K |
|
American Mineralogist 65 (1980) 81-95 |
|
The average structure of An 62-66 labradorite |
|
Sissone x-ray |
|
feldspar |
|
_database_code_amcsd 0000762 |
|
8.152 12.834 7.079 93.49 116.13 90.4 C-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .2665 .9835 .1692 .34 0.0043 .00790 0.0113 -.00240 0.00450 -.00620 |
|
Na1 .2665 .9835 .1692 .15 0.0043 .00790 0.0113 -.00240 0.00450 -.00620 |
|
Ca2 .2701 .0304 .0956 .34 0.0035 .00267 0.0070 0.00104 0.00130 -.00110 |
|
Na2 .2701 .0304 .0956 .15 0.0035 .00267 0.0070 0.00104 0.00130 -.00110 |
|
Si1 .00546 .16279 .21484 .585 0.0052 .00249 0.0040 -.00039 0.00190 0.00065 |
|
Al1 .00546 .16279 .21484 .415 0.0052 .00249 0.0040 -.00039 0.00190 0.00065 |
|
Si2 .00267 .81695 .23107 .585 0.0052 .00236 0.0035 0.00126 0.00184 0.00032 |
|
Al2 .00267 .81695 .23107 .415 0.0052 .00236 0.0035 0.00126 0.00184 0.00032 |
|
Si3 .68370 .10883 .31609 .585 0.0024 .00123 0.0024 0.00055 0.00070 -.00010 |
|
Al3 .68370 .10883 .31609 .415 0.0024 .00123 0.0024 0.00055 0.00070 -.00010 |
|
Si4 .68035 .87876 .35693 .585 0.0039 .00191 0.0046 0.00034 0.00136 0.00095 |
|
Al4 .68035 .87876 .35693 .415 0.0039 .00191 0.0046 0.00034 0.00136 0.00195 |
|
Oa1 .0012 .1274 .9783 0.0131 .00408 0.0050 0.00070 0.00560 0.00050 |
|
Oa2 .5777 .9918 .2765 0.0068 .00275 0.0063 0.00020 0.00250 0.00060 |
|
Obo .8100 .1031 .1851 0.0089 .00360 0.0143 -.00070 0.00580 -.00020 |
|
Obm .8140 .8539 .2410 0.0087 .00390 0.0234 0.00080 0.00650 -.00100 |
|
Oco .0141 .2893 .2821 0.0076 .00450 0.0102 -.00040 0.00340 0.00160 |
|
Ocm .0110 .6864 .2108 0.0084 .00403 0.0070 0.00190 0.00040 -.00140 |
|
Odo .1967 .1064 .3798 0.0089 .00328 0.0060 0.00000 0.00040 0.00010 |
|
Odm .1903 .8662 .4315 0.0095 .00410 0.0090 0.00150 -.00040 -.00070 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Penninite |
| |
Joswig W, Fuess H, Rothbauer R, Takeuchi Y, Mason S A |
|
American Mineralogist 65 (1980) 349-352 |
|
A neutron diffraction study of a one-layer triclinic chlorite (penninite) |
|
_database_code_amcsd 0000779 |
|
5.3266 9.232 14.399 90. 97.16 90. C-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mgt1 0 0 0 .800 0.0038 0.0051 0.0094 0.0015 0.0008 0.0006 |
|
Fet1 0 0 0 .100 0.0038 0.0051 0.0094 0.0015 0.0008 0.0006 |
|
Alt1 0 0 0 .100 0.0038 0.0051 0.0094 0.0015 0.0008 0.0006 |
|
Mgt2 .0007 .3336 -.00004 .800 0.0061 0.0052 0.0069 -.0002 0.0002 -.0003 |
|
Fet2 .0007 .3336 -.00004 .100 0.0061 0.0052 0.0069 -.0002 0.0002 -.0003 |
|
Alt2 .0007 .3336 -.00004 .100 0.0061 0.0052 0.0069 -.0002 0.0002 -.0003 |
|
Mgb1 .0004 .1667 .5 .875 0.0051 0.0041 0.0122 0.0001 0.0016 0.0009 |
|
Alb1 .0004 .1667 .5 .125 0.0051 0.0041 0.0122 0.0001 0.0016 0.0009 |
|
Mgb2 0 .5 .5 .750 0.0049 0.0051 0.0104 -.0001 0.0011 -.0004 |
|
Alb2 0 .5 .5 .25 0.0049 0.0051 0.0104 -.0001 0.0011 -.0004 |
|
Si1 .2310 .1672 .19170 .790 0.0042 0.0026 0.0073 0.0005 0.0020 0.0011 |
|
Al1 .2310 .1672 .19170 .210 0.0042 0.0026 0.0073 0.0005 0.0020 0.0011 |
|
Si2 .7314 .0007 .19170 .790 0.0044 0.0019 0.0072 -.0004 0.0012 -.0011 |
|
Al2 .7314 .0007 .19170 .210 0.0044 0.0019 0.0072 -.0004 0.0012 -.0011 |
|
O1 .1932 .1671 .07697 0.0053 0.0058 0.0064 -.0008 0.0006 -.0003 |
|
O2 .6922 .0002 .07689 0.0059 0.0061 0.0066 0.0001 0.0015 0.0003 |
|
O3 .2120 .3341 .23254 0.0209 0.0091 0.0119 0.0010 0.0040 -.0001 |
|
O4 .5114 .1003 .23259 0.0143 0.0169 0.0110 0.0038 0.0008 -.0014 |
|
O5 .0112 .0676 .23249 0.0135 0.0185 0.0107 -.0029 0.0013 0.0010 |
|
O6 .6914 .3334 .07300 .990 0.0073 0.0061 0.0064 0.0015 0.0011 0.0004 |
|
O7 .1465 -.0002 .43010 0.0164 0.0133 0.0075 0.0002 0.0009 0.0006 |
|
O8 .1417 .33460 .43010 0.0170 0.0142 0.0074 0.0000 0.0018 -.0006 |
|
O9 .6413 .16490 .43030 0.0104 0.0147 0.0090 0.0007 0.0001 -.0005 |
|
H1 .7139 .3339 .1399 .930 0.0360 0.0364 0.0046 0.0017 -.0002 -.0005 |
|
H2 .1193 .0054 .3632 0.0381 0.0384 0.0100 -.0014 0.0034 0.0002 |
|
H3 .1303 .3353 .3629 0.0430 0.0380 0.0115 0.0000 0.0010 -.0001 |
|
H4 .6143 .1594 .3635 0.0381 0.0383 0.0175 0.0041 0.0012 -.0011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clintonite-1M |
| |
Joswig W, Amthauer G, Takeuchi Y |
|
American Mineralogist 71 (1986) 1194-1197 |
|
Neutron-diffraction and Mossbauer spectroscopic study of clintonite |
|
(xanthophyllite) |
|
_database_code_amcsd 0001045 |
|
5.2037 9.0126 9.8145 90 100.26 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .5 .5 0 .0100 .0077 .0070 0 .0023 0 |
|
Mg1 0 .5 .5 .73 .0034 .0037 .0072 0 .0012 0 |
|
Al1 0 .5 .5 .22 .0034 .0037 .0072 0 .0012 0 |
|
Fe1 0 .5 .5 .05 .0034 .0037 .0072 0 .0012 0 |
|
Mg2 .5 .32982 .5 .77 .0048 .0047 .0073 0 .0014 0 |
|
Al2 .5 .32982 .5 .23 .0048 .0047 .0073 0 .0014 0 |
|
Ti2 .5 .32982 .5 .003 .0048 .0047 .0073 0 .0014 0 |
|
Si3 .57049 .16705 .20976 .300 .0061 .0047 .0061 -.0004 .0012 .0001 |
|
Al3 .57049 .16705 .20976 .673 .0061 .0047 .0061 -.0004 .0012 .0001 |
|
Fe3 .57049 .16705 .20976 .027 .0061 .0047 .0061 -.0004 .0012 .0001 |
|
O1 .42771 0 .15161 .0122 .0107 .0105 0 .0005 0 |
|
O2 .86158 .18853 .15029 .0113 .0117 .0109 -.0012 .0031 -.0010 |
|
O3 .63088 .16856 .38782 .0108 .0093 .0085 -.0001 .0016 .0005 |
|
O4 .62827 .5 .39774 .0104 .0135 .0068 0 .0013 0 |
|
H .5966 .5 .3001 .0516 .0607 .0099 0 .0025 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Natrolite-NH4 exchanged |
| |
Stuckenschmidt E, Kassner D, Joswig W, Baur W H |
| |
European Journal of Mineralogy 4 (1992) 1229-1240 |
|
Flexibility and distortion of the collapsible framework |
|
of NAT topology: the crystal structure of NH4-exchanged natrolite |
|
_database_code_amcsd 0006462 |
|
17.899 18.390 6.529 90 90 90.0 C2_1 |
|
atom x y z Uiso |
|
Si11 .49966 .49286 .0007 .0088 |
|
Si13 .25710 .75007 .7496 .0103 |
|
Si21 .34558 .28565 .6255 .0081 |
|
Si22 .64876 .71517 .6245 .0077 |
|
Si23 .40258 .53316 .3731 .0084 |
|
Si24 .09972 .96398 .3742 .0092 |
|
Al11 .46489 .40239 .6169 .0081 |
|
Al12 .53541 .59234 .6170 .0082 |
|
Al13 .28664 .65342 .3645 .0086 |
|
Al14 .21584 .84406 .3653 .0086 |
|
O11 .5116 .5629 .8579 .0152 |
|
O12 .4839 .4191 .8726 .0142 |
|
O13 .2687 .6772 .6196 .0179 |
|
O14 .2409 .8211 .6146 .0187 |
|
O21 .4297 .3147 .5870 .0112 |
|
O22 .5652 .6820 .6280 .0102 |
|
O23 .3184 .5635 .3569 .0120 |
|
O24 .1843 .9335 .3604 .0120 |
|
O31 .4015 .4655 .5275 .0170 |
|
O32 .6022 .5382 .5054 .0185 |
|
O33 .6496 .7872 .7583 .0162 |
|
O34 .3505 .2179 .7805 .0131 |
|
O41 .2955 .3487 .7227 .0163 |
|
O42 .7072 .6561 .7049 .0163 |
|
O43 .4604 .5948 .4480 .0125 |
|
O44 .5439 .4052 .4688 .0176 |
|
O51 .3132 .2613 .3998 .0159 |
|
O52 .6674 .7334 .3803 .0142 |
|
O53 .5748 .4829 .1414 .0190 |
|
O54 .4264 .5064 .1476 .0170 |
|
N1 .4474 .2852 .0900 .0203 |
|
H11 .425 .287 .224 .0203 |
|
H12 .454 .3353 .054 .0203 |
|
H13 .495 .264 .091 .0203 |
|
H14 .415 .261 .001 .0203 |
|
N2 .4741 .8104 .6512 .0204 |
|
H21 .509 .837 .740 .0204 |
|
H22 .454 .840 .547 .0204 |
|
H23 .429 .789 .719 .0204 |
|
H24 .495 .771 .583 .0204 |
|
N3 .7208 .4438 .8947 .0301 |
|
H31 .731 .410 .786 .0301 |
|
H32 .725 .422 1.027 .0301 |
|
H33 .752 .486 .886 .0301 |
|
H34 .671 .461 .863 .0301 |
|
N4 .2940 .5437 .8640 .0380 |
|
H41 .277 .576 .762 .0380 |
|
H42 .334 .516 .817 .0380 |
|
H43 .309 .571 .978 .0380 |
|
H44 .252 .514 .909 .0380 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Stuckenschmidt E, Joswig W, Baur W H |
| |
European Journal of Mineralogy 8 (1996) 85-92 |
|
Flexibility and distortion of the collapsible framework of NAT topology: |
|
the crystal structure of H3O-natrolite |
|
_database_code_amcsd 0006614 |
|
17.912 18.474 6.542 90 90 90.00 C2_1 |
|
atom x y z Uiso |
|
Si11 .5025 .5051 -.0016 .029 |
|
Si13 .7449 .2479 .2513 .029 |
|
Si21 .6534 .7160 .3752 .024 |
|
Si22 .3513 .2844 .3755 .023 |
|
Si23 .5984 .4656 .6267 .030 |
|
Si24 .9019 .0367 .6245 .029 |
|
Al11 .5359 .5968 .3840 .025 |
|
Al12 .4650 .4072 .3829 .027 |
|
Al13 .7132 .3448 .6345 .027 |
|
Al14 .7853 .1554 .6344 .027 |
|
O11 .4875 .4349 .1356 .034 |
|
O12 .5180 .5774 .1239 .031 |
|
O13 .7350 .3197 .3881 .045 |
|
O14 .7607 .1756 .3851 .044 |
|
O21 .5703 .6861 .4112 .035 |
|
O22 .4344 .3169 .3789 .032 |
|
O23 .6829 .4339 .6368 .030 |
|
O24 .8172 .0676 .6420 .029 |
|
O31 .5999 .5342 .4813 .043 |
|
O32 .3975 .4637 .4917 .039 |
|
O33 .3509 .2121 .2432 .040 |
|
O34 .6490 .7836 .2210 .033 |
|
O41 .7078 .6531 .2878 .035 |
|
O42 .2915 .3436 .2892 .032 |
|
O43 .5418 .4055 .5524 .038 |
|
O44 .4551 .5951 .5297 .046 |
|
O51 .6842 .7386 .5996 .040 |
|
O52 .3298 .2678 .6142 .036 |
|
O53 .4285 .5143 -.1411 .043 |
|
O54 .5773 .4913 -.1416 .036 |
|
O1 .9513 .2913 .3923 .083 |
|
H11 .997 .260 .396 .083 |
|
H12 .957 .336 .479 .083 |
|
H13 .926 .308 .266 .083 |
|
O2 .5282 .1893 .3512 .045 |
|
H21 .500 .153 .265 .045 |
|
H22 .496 .231 .394 .045 |
|
H23 .577 .200 .285 .045 |
|
O3 .2833 .5491 .1272 .134 |
|
O4 .7150 .4554 .1385 .143 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Garronite |
|
Schropfer L, Joswig W |
| |
European Journal of Mineralogy 9 (1997) 53-66 |
|
Structure analyses of a partially dehydrated synthetic |
|
Ca-garronite single crystal under different T, pH2O conditions |
|
Sample: GAR25/20, T = 25 C, 60% relative humidity |
|
_database_code_amcsd 0006644 |
|
9.873 9.873 10.288 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
Ca .0656 .0873 .6484 .175 .055 |
|
AlT .65156 .58276 .63518 .354 .0121 |
|
SiT .65156 .58276 .63518 .646 .0121 |
|
O1 .6887 .7382 .5902 .0339 |
|
O2 .7088 .4802 .5211 .0297 |
|
Wat1 -.003 .937 .503 .11 .07 |
|
Wat2 .034 .794 .471 .12 .15 |
|
Wat3 .010 .833 .547 .30 .11 |
|
Wat4 .013 .518 .450 .15 .08 |
|
Wat5 -.005 .607 .415 .18 .16 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Garronite |
|
Schropfer L, Joswig W |
| |
European Journal of Mineralogy 9 (1997) 53-66 |
|
Structure analyses of a partially dehydrated synthetic |
|
Ca-garronite single crystal under different T, pH2O conditions |
|
Sample: GAR25/27, T = 25 C, 80% relative humidity |
|
_database_code_amcsd 0006645 |
|
9.912 9.912 10.303 90 90 90 *I4_1/a |
|
0 .25 .125 |
|
atom x y z occ Uiso |
|
AlT .65380 .58573 .63171 .354 .0121 |
|
SiT .65380 .58573 .63171 .646 .0121 |
|
O1 .6871 .7422 .5888 .032 |
|
O2 .7075 .4871 .5136 .0295 |
|
Ca .0648 .0875 .6440 .175 .062 |
|
Wat1 -.003 .930 .503 .11 .07 |
|
Wat2 .022 .801 .472 .12 .17 |
|
Wat3 .008 .829 .558 .30 .14 |
|
Wat4 .015 .515 .450 .15 .09 |
|
Wat5 -.011 .603 .397 .18 .11 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Garronite |
|
Schropfer L, Joswig W |
| |
European Journal of Mineralogy 9 (1997) 53-66 |
|
Structure analyses of a partially dehydrated synthetic |
|
Ca-garronite single crystal under different T, pH2O conditions |
|
Sample: GAR145/27, T = 145 C, 27 mbar pH2O |
|
_database_code_amcsd 0006646 |
|
9.790 9.790 9.097 90 90 90 P4_12_12 |
|
atom x y z occ Uiso |
|
AlT1 .56293 .56293 0 .354 .0137 |
|
SiT1 .56293 .56293 0 .646 .0137 |
|
AlT2 .63562 .06608 .34790 .354 .0136 |
|
SiT2 .63562 .06608 .34790 .646 .0136 |
|
AlT3 .63170 .36830 1/4 .354 .0154 |
|
SiT3 .63170 .36830 1/4 .646 .0154 |
|
O1 .5591 .6961 .1109 .0327 |
|
O2 .5721 .0737 .5167 .0303 |
|
O3 .5935 .2037 .2548 .0347 |
|
O4 .5536 .4230 .1002 .0332 |
|
Ca1 .2127 .9277 .1593 .253 .0280 |
|
Ca2 .2965 .9794 .2414 .101 .068 |
|
OW .1882 .3088 .8618 .888 .076 |
|
H1 .253 .322 .913 .888 .14 |
|
H2 .160 .248 .866 .888 .14 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Leonhardite |
| |
Baur W H, Joswig W, Fursenko B A, Belitsky I A |
| |
European Journal of Mineralogy 9 (1997) 1173-1182 |
|
Symmetry reduction of the aluminosilicate framework of LAU topology |
|
by ordering of exchangeable cations: the crystal structure of primary leonhardite |
|
with a primitive Bravais lattice |
|
_database_code_amcsd 0006703 |
|
14.556 13.206 7.513 90 110.75 90 P2/a |
|
atom x y z occ Uiso |
|
K1 1/4 .56843 0 .795 .0393 |
|
Na11 3/4 .0867 0 .342 .194 |
|
Na12 .6833 .1219 .8918 .139 .030 |
|
Ca1 .51639 .24748 .73635 .638 .0190 |
|
Si11 .48790 .36713 .14686 .962 .0071 |
|
Al11 .48790 .36713 .14686 .038 .0071 |
|
Si12 .48996 .13338 .15051 .968 .0072 |
|
Al12 .48996 .13338 .15051 .032 .0072 |
|
Si21 .32884 .13316 .32172 .971 .0082 |
|
Al21 .32884 .13316 .32172 .029 .0082 |
|
Si22 .32755 .36450 .31796 .969 .0081 |
|
Al22 .32755 .36450 .31796 .031 .0081 |
|
Al11 .38114 .05784 .73368 .954 .0082 |
|
Si11 .38114 .05784 .73368 .046 .0082 |
|
Al12 .38373 .44011 .72875 .952 .0085 |
|
Si12 .38373 .44011 .72875 .048 .0085 |
|
O1 .51440 .25064 .2169 .0156 |
|
O21 .46730 .37487 .9220 .0153 |
|
O22 .46477 .12368 .9246 .0153 |
|
O31 .39297 .12852 .5461 .0165 |
|
O32 .39619 .37078 .5403 .0157 |
|
O41 .39034 .40191 .1883 .0167 |
|
O42 .39638 .09655 .2020 .0174 |
|
O51 .41977 .56544 .7300 .0156 |
|
O52 .58505 .06826 .2692 .0162 |
|
O6 .29354 .24850 .2640 .0168 |
|
O71 .26227 .05763 .7319 .0165 |
|
O72 .26536 .43752 .7307 .0161 |
|
Wat1 .6150 .1213 .6730 .0525 |
|
Wat2 .6336 .3375 .6421 .0503 |
|
Wat3 .6628 .2514 .0273 .0290 |
|
Wat4 3/4 .1932 1/2 .97 .0482 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-20, T = 20 deg C |
|
_database_code_amcsd 0006990 |
|
13.666 13.623 13.531 90 90.50 90 I2/a |
|
atom x y z occ Uiso |
|
CaM2 .01193 .24673 .11485 .959 .0255 |
|
NaM2 .01193 .24673 .11485 .041 .0255 |
|
SiT11A .11226 .15742 .41763 .0074 |
|
SiT11B .87163 .33854 .40589 .0093 |
|
SiT12A .42243 .13119 .15962 .0086 |
|
SiT12B .59705 .37346 .16780 .0089 |
|
AlT2A .17585 .41138 .13758 .0087 |
|
AlT2B .84746 .08517 .11737 .0076 |
|
O11A .1096 .3467 .2278 .0152 |
|
O11B .9093 .1461 .2135 .0166 |
|
O12A .3829 .1374 .4660 .0167 |
|
O12B .5983 .3498 .4796 .0131 |
|
O21A .2014 .1169 .3564 .0201 |
|
O21B .7760 .4009 .3800 .0174 |
|
O22A .1281 .4620 .3866 .0178 |
|
O22B .8353 .0353 .3540 .0169 |
|
O31A .3995 .2236 .0893 .0209 |
|
O31B .6446 .2788 .1150 .0211 |
|
O32A .4874 .3901 .1279 .0195 |
|
O32B .5405 .1214 .1638 .0229 |
|
WatA .1352 .1282 .1361 .95 .077 |
|
WatB .8872 .3726 .1156 .87 .072 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-170, T = 170 deg C |
|
_database_code_amcsd 0006991 |
|
13.712 13.712 13.681 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
NaM1 .1218 0 1/4 .03 .051 |
|
CaM2 0 1/4 1/8 .928 .0355 |
|
SiT1 .12073 .16198 .41366 .0125 |
|
AlT2 .16264 .41264 1/8 .0123 |
|
O1 .10301 .35191 .22066 .0231 |
|
O2 .21462 .10635 .37673 .0303 |
|
O3 .37198 .22138 .10178 .0345 |
|
Wat .1231 .1269 1/8 .0943 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-210, T = 210 deg C |
|
_database_code_amcsd 0006992 |
|
13.713 13.713 13.687 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
NaM1 .1263 0 1/4 .04 .060 |
|
CaM2 0 1/4 1/8 .922 .0378 |
|
SiT1 .12073 .16202 .41367 .0130 |
|
AlT2 .16263 .41263 1/8 .0128 |
|
O1 .10304 .35175 .22073 .0240 |
|
O2 .21462 .10642 .37686 .0315 |
|
O3 .37197 .22126 .10174 .0360 |
|
Wat .1231 .1269 1/8 .100 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-400, T = 400 deg C |
|
_database_code_amcsd 0006993 |
|
13.662 13.662 13.555 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
CaM21 .0193 .2307 1/8 .238 .0595 |
|
CaM22 .0320 .2180 1/8 .235 .0452 |
|
SiT1 .12024 .16414 .41459 .0186 |
|
AlT2 .16080 .41080 1/8 .0182 |
|
O1 .1034 .3450 .2207 .0347 |
|
O2 .2179 .1118 .3829 .0413 |
|
O3 .3750 .2183 .0962 .0455 |
|
Wat .1454 .1046 1/8 .31 .184 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-600, T = 600 deg C |
|
_database_code_amcsd 0006994 |
|
13.645 13.645 13.515 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
CaM22 .0280 .2220 1/8 .324 .0716 |
|
CaM23 .0087 .2587 1/8 .155 .148 |
|
SiT1 .12007 .16420 .41447 .0252 |
|
AlT2 .16113 .41113 1/8 .0247 |
|
O1 .1044 .3437 .2208 .0472 |
|
O2 .2181 .1125 .3834 .0545 |
|
O3 .3759 .2179 .0946 .0580 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Seryotkin Y V, Bakakin V V, Fursenko B A, Belitsky I A, Joswig W, Radaelli P G |
| |
European Journal of Mineralogy 17 (2005) 305-313 |
|
Structural evolution of natrolite during over-hydration: a high-pressure |
|
neutron diffraction study |
|
Note: Zeolite |
|
Sample: Khibiny massif, Kola Peninsula, Russia; P = .9 GPa |
|
_database_code_amcsd 0007098 |
|
18.2126 18.5695 6.5741 90 90 90 Fdd2 |
|
atom x y z occ Uiso |
|
Na -.0254 .2162 .389 .96 .019 |
|
Mg -.0254 .2162 .389 .03 .019 |
|
Ca -.0254 .2162 .389 .01 .019 |
|
Al .0344 .0940 .609 .008 |
|
Si1 0 0 0 .007 |
|
Si2 -.0985 .0370 .365 .003 |
|
O1 .0229 .0687 .866 .007 |
|
O2 .0695 .1823 .612 .003 |
|
O3 .0984 .0353 .497 .018 |
|
O4 -.0476 .0971 .468 .010 |
|
O5 -.0687 .0238 .137 .037 |
|
Ow6 .0557 .1916 .111 .74 .015 |
|
D61 .0520 .1472 .058 .74 .015 |
|
D62 .1065 .1901 .178 .74 .015 |
|
Ow7' .118 .354 .399 .18 .013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Seryotkin Y V, Bakakin V V, Fursenko B A, Belitsky I A, Joswig W, Radaelli P G |
| |
European Journal of Mineralogy 17 (2005) 305-313 |
|
Structural evolution of natrolite during over-hydration: a high-pressure |
|
neutron diffraction study |
|
Note: Zeolite |
|
Sample: Khibiny massif, Kola Peninsula, Russia; P = 1.0 GPa |
|
_database_code_amcsd 0007099 |
|
18.8971 19.3142 6.4833 90 91.5835 90 Fd |
|
atom x y z occ Uiso |
|
Na1 -.0209 .2180 .386 .96 .035 |
|
Mg1 -.0209 .2180 .386 .03 .035 |
|
Ca1 -.0209 .2180 .386 .01 .035 |
|
Na10 .0329 .2862 .876 .96 .029 |
|
Mg10 .0329 .2862 .876 .03 .029 |
|
Ca10 .0329 .2862 .876 .01 .029 |
|
Al1 .0472 .0857 .6125 .010 |
|
Al10 -.0393 -.0883 .6036 .016 |
|
Si1 0 .0047 0 .006 |
|
Si2 -.0885 .0432 .3580 .018 |
|
Si20 .0942 -.0433 .3761 .005 |
|
O1 .0236 .0706 .8678 .012 |
|
O10 -.0185 -.0609 .856 .024 |
|
O2 .0867 .1676 .603 .014 |
|
O20 -.0802 -.1700 .599 .016 |
|
O3 .1042 .0203 .5325 .017 |
|
O30 -.0960 -.0264 .490 .018 |
|
O4 -.0290 .0932 .455 .025 |
|
O40 .0361 -.0972 .455 .019 |
|
O5 -.0699 .0232 .1252 .015 |
|
O50 .0637 -.0188 .1539 .016 |
|
Ow6 .0550 .1935 .117 .018 |
|
Ow60 -.1036 .3337 .599 .5 .046 |
|
Ow7 .0331 .3171 .521 .071 |
|
Ow70 -.0606 .1973 .767 .043 |
|
D61 .0520 .1526 .051 .064 |
|
D62 .0994 .2007 .191 .054 |
|
D601 -.055 .328 .630 .40 .09 |
|
D602 -.069 .368 .545 .35 .04 |
|
D603 -.123 .318 .715 .18 .046 |
|
D604 -.141 .350 .484 .12 .046 |
|
D71 .014 .368 .469 .60 .071 |
|
D72 .092 .315 .493 .50 .071 |
|
D73 .055 .357 .411 .44 .071 |
|
D74 .064 .309 .387 .40 .071 |
|
D701 -.0518 .1550 .828 .079 |
|
D702 -.1072 .2111 .809 .070 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Stuckenschmidt E, Joswig W, Baur W H |
| |
Physics and Chemistry of Minerals 19 (1993) 562-570 |
|
Natrolite, Part I: refinement of high-order data, separation |
|
of internal and external vibrational amplitudes from |
|
displacement parameters |
|
_database_code_amcsd 0007751 |
|
18.2929 18.6407 6.5871 90 90 90 Fdd2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 0 0 0 .993 .00668 .00791 .00776 .00438 .00026 .00000 .00000 |
|
Si2 .15323 .21135 .62273 .986 .00579 .00508 .00608 .00620 -.00060 -.00032 -.00043 |
|
Al .03739 .09374 .61525 .993 .00608 .00660 .00523 .00643 -.00039 -.00031 -.00032 |
|
O1 .02269 .06853 .86619 1.015 .01442 .02149 .01220 .00957 -.00240 .00159 .00328 |
|
O2 .07010 .18183 .60974 1.013 .00860 .00661 .00712 .01209 -.00147 -.00071 .00001 |
|
O3 .09850 .03512 .50019 1.014 .01318 .01203 .01017 .01735 .00224 .00034 -.00632 |
|
O4 .20637 .15267 .72579 1.020 .01303 .01049 .01183 .01678 .00227 -.00555 .00081 |
|
O5 .18035 .22733 .39022 1.013 .01482 .01287 .02195 .00964 -.00283 .00394 .00214 |
|
Na .22074 .03077 .61761 .991 .01671 .01581 .01594 .01839 -.00152 -.00284 -.00189 |
|
Ow .05648 .18951 .11087 1.001 .02218 .0249 .0225 .0192 .00183 -.0005 -.0013 |
|
H1 .0520 .1440 .057 .055 |
|
H2 .1010 .1883 .161 .055 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Scolecite |
|
Stuckenschmidt E, Joswig W, Baur W H, Hofmeister W |
| |
Physics and Chemistry of Minerals 24 (1997) 403-410 |
|
Scolecite, Part I: Refinement of high-order data, separation of |
|
internal and external vibrational amplitudes from displacement parameters |
|
_database_code_amcsd 0008025 |
|
18.502 18.974 6.525 90 90.615 90 Fd |
|
atom x y z Uiso |
|
Ca .47393 .73179 .36470 .01099 |
|
Al1 .53302 .59168 .61120 .00588 |
|
Al10 .45014 .41292 .61564 .00617 |
|
Si1 .50000 .50440 .00000 .00603 |
|
Si2 .64989 .70685 .62019 .00577 |
|
Si20 .33444 .29244 .62550 .00564 |
|
O1 .51589 .57450 .86835 .00164 |
|
O10 .48314 .43812 .85594 .01280 |
|
O2 .57062 .67464 .57552 .00858 |
|
O20 .41280 .32898 .64013 .00906 |
|
O3 .59211 .52626 .52419 .01076 |
|
O30 .39248 .47951 .53072 .01229 |
|
O4 .45456 .60378 .45885 .01146 |
|
O40 .51956 .40642 .43755 .01202 |
|
O5 .43275 .51631 .15256 .01214 |
|
O50 .57178 .48514 .13908 .01113 |
|
O6 .53024 .70120 .0625 .0328 |
|
O60 .44574 .79528 .6629 .0292 |
|
O7 .56282 .82040 .3583 .0243 |
|
H61 .514 .667 .006 .08 |
|
H62 .567 .727 .020 .052 |
|
H601 .421 .772 .714 .06 |
|
H602 .484 .800 .728 .10 |
|
H71 .606 .819 .332 .050 |
|
H72 .550 .861 .378 .046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H12 Mg O9 S2 |
| |
Elerman Y, Fuess H, Joswig W |
 |
Acta Crystallographica B38 (1982) 1799-1801 |
|
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S2 O3 |
|
(H2 O)6. A Neutron Diffraction Study |
|
_cod_database_code 1100073 |
|
_database_code_amcsd 0018248 |
|
9.405 14.449 6.866 90 90 90 Pnma |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 .0424 .25 .4400 |
|
S2 .2174 .25 .6082 |
|
O1 -.0416 .1662 .4776 |
|
O2 .0908 .25 .2384 |
|
O3 -.1535 .0816 .1488 |
|
O4 .1263 .1148 -.0309 |
|
O5 -.0975 .0272 -.2612 |
|
H1 .8797 .1088 .2650 |
|
H2 .8096 .1315 .0679 |
|
H3 .1200 .1618 .0671 |
|
H4 .1533 .1453 .8566 |
|
H5 .9214 .0771 .6542 |
|
H6 .8206 .9938 .6948 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
H12 Mg O9 S2 |
| |
Elerman Y, Fuess H, Joswig W |
|
Acta Crystallographica B38 (1982) 1799-1801 |
|
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S2 O3 |
|
(H2 O)6. A Neutron Diffraction Study |
|
_cod_database_code 1100074 |
|
_database_code_amcsd 0018249 |
|
9.304 14.447 6.847 90 90 90 Pnma |
|
atom x y z |
|
Mg1 0 0 0 |
|
S1 .040 .25 .4380 |
|
S2 .2178 .25 .6141 |
|
O1 -.0431 .1660 .4773 |
|
O2 .0914 .25 .2348 |
|
O3 -.1546 .0815 .1477 |
|
O4 .1277 .1137 -.0312 |
|
O5 -.0982 .0261 -.2598 |
|
H1 .8794 .1111 .2693 |
|
H2 .8102 .1324 .0656 |
|
H3 .1195 .1618 .0696 |
|
H4 .1534 .1465 .8520 |
|
H5 .9201 .0778 .6506 |
|
H6 .8167 .9936 .6982 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Struvite |
|
Ferraris G, Fuess H, Joswig W |
|
Acta Crystallographica B42 (1986) 253-258 |
|
Neutron diffraction study of MgNH4PO4*6H2O (struvite) |
|
and survey of water molecules donating short hydrogen bonds |
|
_database_code_amcsd 0009807 |
|
6.955 6.142 11.218 90 90 90 Pmn2_1 |
|
atom x y z Biso |
|
Mg 0 .3766 .3741 1.28 |
|
N 0 .3657 .7351 2.60 |
|
HN1 0 .2186 .7832 3.30 |
|
HN2 0 .3311 .6473 6.16 |
|
HN3 .1148 .4557 .7535 5.13 |
|
P 0 -.0069 .0019 1.09 |
|
O1 0 -.0236 -.1351 1.67 |
|
O2 0 -.2382 .0558 1.70 |
|
O3 .1823 .1139 .0436 1.48 |
|
OW1 0 .6829 .2878 2.66 |
|
OW2 0 .0768 .4664 3.01 |
|
OW3 .2179 .2618 .2643 1.92 |
|
OW4 .2115 .4852 .4874 2.40 |
|
H11 0 .7192 .2017 2.81 |
|
H12 0 .8174 .3299 4.04 |
|
H21 .1157 .0070 .4999 2.51 |
|
H31 .1989 .2007 .1824 2.46 |
|
H32 .3169 .1702 .3020 2.62 |
|
H41 .3200 .3904 .5120 2.63 |
|
H42 .2511 .6354 .5027 2.68 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Malachite |
|
Zigan F, Joswig W, Schuster H U, Mason S A |
| |
Zeitschrift fur Kristallographie 145 (1977) 412-426 |
|
Verfeinerung der Struktur von Malachit, Cu2(OH)2CO3, durch Neutronenbeugung |
|
_database_code_amcsd 0010795 |
|
9.502 11.974 3.240 90 98.75 90 P2_1/a |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cu1 .49814 .28793 .8925 .0065 .0068 .0105 .0013 -.0019 -.0005 |
|
Cu2 .23242 .39331 .3880 .0068 .0066 .0094 .0005 -.0023 -.0012 |
|
O1 .13150 .13646 .3417 .0073 .0091 .0168 -.0008 -.0031 .0021 |
|
O2 .33325 .23591 .4500 .0081 .0065 .0145 -.0013 -.0021 .0005 |
|
O3 .33412 .05622 .6308 .0088 .0071 .0176 -.0005 -.0035 .0017 |
|
O4 .09403 .35155 .9191 .0070 .0066 .0122 -.0013 -.0025 -.0007 |
|
O5 .37725 .41615 .8598 .0077 .0064 .0137 .0008 -.0029 -.0005 |
|
C1 .26622 .14075 .4727 .0062 .0060 .0089 -.0009 -.0012 -.0003 |
|
H1 .0167 .4048 .8444 .0198 .0196 .0305 .0057 -.0014 .0013 |
|
H2 .4105 .4918 .8296 .0288 .0140 .0388 -.0059 -.0016 -.0001 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Petalite |
|
Tagai T, Ried H, Joswig W, Korekawa M |
|
Zeitschrift fur Kristallographie 160 (1982) 159-170 |
|
Kristallographische untersuchungen eines petalits mittels neutronenbeugung und |
|
transmissionselektronenmikroskopie |
|
Locality: Varutrask, Sweden |
|
_database_code_amcsd 0010850 |
|
11.737 5.171 7.630 90 112.54 90 P2/a |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Li .25 .2553 0 .026 .009 .022 0 .007 0 |
|
Al .25 .7564 0 .008 .009 .010 0 .0018 0 |
|
Si1 .9980 .5128 .2896 .0104 .0083 .0057 -.0020 .0030 -.0010 |
|
Si2 .1477 .0099 .2896 .0094 .0076 .0080 -.0014 .0038 -.0017 |
|
O1 0 .5 .5 .0290 .0349 .0105 -.0009 .0112 -.0010 |
|
O2 .25 .9654 .5 .0199 .0301 .0072 0 -.0028 0 |
|
O3 .0938 .3012 .2704 .0191 .0108 .0253 .0035 .0126 -.0003 |
|
O4 .3617 .5358 .1342 .0118 .0142 .0126 .0029 .0000 .0004 |
|
O5 .0381 .8011 .2518 .0134 .0106 .0230 -.0021 .0052 .0020 |
|
O6 .2076 .9779 .1353 .0195 .0117 .0130 .0011 -.0106 -.0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Walstromite |
|
Joswig W, Paulus E F, Winkler B, Milman V |
| |
Zeitschrift fur Kristallographie 218 (2003) 811-818 |
|
The crystal structure of CaSiO3-walstromite, a special isomorph of wollastonite-II |
|
_database_code_amcsd 0011105 |
|
6.596 9.223 6.554 83.75 77.28 70.07 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .7566 .0014 .7369 .009 .008 .008 .008 -.003 .001 .000 |
|
Ca2 .9256 .3345 .5716 .008 .008 .009 .008 -.004 .000 .000 |
|
Ca3 .2790 .3531 .9186 .012 .012 .008 .013 -.004 .002 -.002 |
|
Si1 .4771 .3027 .4540 .008 .006 .008 .009 -.003 .002 .000 |
|
Si2 .7234 .0154 .2279 .007 .007 .008 .007 -.002 .001 .000 |
|
Si3 .8382 .2941 .1024 .008 .009 .008 .007 -.004 .001 .000 |
|
O1 .2315 .4054 .5401 .010 .005 .009 .013 -.001 .001 .001 |
|
O2 .6143 .2649 .6385 .010 .010 .011 .010 -.004 .000 -.001 |
|
O3 .4918 .1381 .3597 .011 .007 .012 .013 -.003 .001 .001 |
|
O4 .6535 -.0976 .1129 .010 .011 .009 .010 -.004 -.001 -.002 |
|
O5 .8990 -.0589 .3728 .010 .010 .010 .010 -.003 .000 .000 |
|
O6 .8069 .1344 .0418 .010 .009 .009 .010 -.004 .001 -.001 |
|
O7 .8815 .4069 -.0914 .011 .012 .012 .007 -.005 -.001 .001 |
|
O8 .0301 .2567 .2317 .012 .013 .012 .008 -.004 .001 -.001 |
|
O9 .5951 .3870 .2463 .012 .011 .007 .014 -.003 .003 .001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beta-roselite |
|
Joswig W, Paulus E F, Liebscher B |
|
Zeitschrift fur Kristallographie 219 (2004) 341-342 |
|
Crystal structure of dicalcium (cobalt,magnesium) diarsenate dihydrate, |
|
Ca2(Co0.532Mg0.468)[AsO4]2*2H2O, hydrogen bonding in talmessite |
|
Locality: Bou-Azzer, Morocco |
|
_database_code_amcsd 0011127 |
|
5.884 6.981 5.564 97.33 108.93 108.18 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca -.29524 .23736 .34744 .00887 .00931 .00929 .00308 .00387 .00215 |
|
Co 0 0 0 .532 .0072 .0070 .0086 .00237 .00363 .00184 |
|
Mg 0 0 0 .468 .0072 .0070 .0086 .00237 .00363 .00184 |
|
As .33318 .24575 .67079 .00586 .00565 .00682 .00189 .00270 .00204 |
|
O1 .3405 .1288 .9213 .0091 .0121 .0104 .0037 .0045 .0066 |
|
O2 .2399 .0505 .4002 .0138 .0095 .0087 .0044 .0019 -.0009 |
|
O3 .1537 .3907 .6412 .0107 .0093 .0132 .0058 .0050 .0039 |
|
O4 .6411 .3849 .7158 .0061 .0103 .0123 .0001 .0040 .0023 |
|
Ow -.0463 .2744 .0737 .0085 .0073 .0092 .0013 .0025 .0017 |
|
H1 .081 .358 .126 .023 |
|
H2 -.123 .302 -.031 .026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Haradaite |
|
Takeuchi Y, Joswig W |
| |
Mineralogical Journal 5 (1967) 98-123 |
|
The structure of haradaite and a note on the Si-O bond lengths in silicates |
|
Locality: Nodatamagawa manganese mine, Iwate, Japan |
|
_database_code_amcsd 0014413 |
|
7.06 14.64 5.33 90 90 90 Amam |
|
atom x y z Biso |
|
Sr .25 .2058 0 1.27 |
|
V .25 .3931 .5 1.35 |
|
Si .0223 .1073 .5 1.41 |
|
O1 -.0587 .1511 .2528 1.36 |
|
O2 0 0 .5 .5 |
|
O3 .25 -.0003 0 .5 |
|
O4 .25 .1366 .5 .5 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Babingtonite |
|
Tagai T, Joswig W, Fuess H |
| |
Mineralogical Journal 15 (1990) 8-18 |
|
Neutron diffraction study of babingtonite at 80 K |
|
Note: T = 80 K |
|
Locality: Yakuki mine, Japan |
|
_database_code_amcsd 0018508 |
|
7.497 12.225 6.710 86.18 93.90 112.27 P-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca(l) .1604 .9423 .8577 .00126 .00057 .0008 .00031 .00012 -.00015 |
|
Ca(2) .2824 .5201 .6956 .00059 .00080 .0008 .00030 .00019 .00014 |
|
Fe(l) .0502 .6440 .9392 .79 .00112 .00114 .00124 .00042 .00010 -.00007 |
|
Mn(l) .0502 .6440 .9392 .17 .00112 .00114 .00124 .00042 .00010 -.00007 |
|
Mg(l) .0502 .6440 .9392 .04 .00112 .00114 .00124 .00042 .00010 -.00007 |
|
Fe(2) .1887 .2353 .8158 .93 .00059 .00054 .00048 .00022 .00007 .00003 |
|
Al(2) .1887 .2353 .8158 .07 .00059 .00054 .00048 .00022 .00007 .00003 |
|
Si(1) .7651 .0532 .6590 .00075 .00044 .0005 .00026 -.0001 .0001 |
|
Si(2) .8528 .3133 .5754 .00066 .00039 .0003 .00024 -.0001 -.0001 |
|
Si(3) .6389 .4551 .7904 .00059 .00044 .0003 .00018 .0000 -.0000 |
|
Si(4) .7260 .7134 .6902 .00067 .00037 .0004 .00021 .0001 .0001 |
|
Si(5) .5085 .8356 .8940 .00035 .00042 .0006 .00009 .0001 -.0001 |
|
H .2123 .0956 .5229 .0038 .0015 .0019 .0013 .0005 .0001 |
|
O(1) .7891 .9874 .4664 .00191 .00077 .0005 .00061 .00003 -.00021 |
|
O(2) .9507 .0803 .8155 .00056 .00078 .00039 .00019 -.00015 -.00001 |
|
O(3) .7375 .1711 .5638 .00109 .00046 .0009 .00035 -.00028 -.00000 |
|
O(4) .0216 .3382 .7535 .00061 .00074 .00047 .00027 -.00017 -.00014 |
|
O(5) .0703 .6203 .6339 .00091 .00086 .00050 .00050 .00033 .00027 |
|
O(6) .6931 .3707 .6273 .00066 .00068 .00061 .00044 .00005 -.00007 |
|
O(7) .4152 .3844 .8419 .00054 .00054 .00067 .00023 .00026 .00023 |
|
O(8) .7968 .4753 .9736 .00069 .00075 .0006 .00046 -.00008 -.00015 |
|
O(9) .6430 .5686 .6621 .00064 .00037 .0009 .00013 -.00023 -.00015 |
|
O(10) .8828 .7553 .8751 .00056 .00068 .00044 .00021 .00001 -.00011 |
|
O(11) .1996 .2208 .5219 .00128 .00067 .00040 .00036 .00037 .00018 |
|
O(12) .5327 .7369 .7492 .00072 .00068 .00051 .00037 .00008 -.00018 |
|
O(13) .2886 .7989 .9435 .00061 .00068 .0011 .00021 .00028 -.00010 |
|
O(14) .3365 .1424 .9183 .00095 .00065 .00053 .00039 -.00037 -.00024 |
|
O(15) .5736 .9675 .7741 .00087 .00051 .00098 .00030 .00020 .00029 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dickite |
|
Joswig W, Drits V A |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1986 (1986) 19-22 |
|
The orientation of the hydroxyl groups in dickite by X-ray diffraction |
|
Locality: Kilantyubinsk mine, USSR |
|
Note: z-coordinate of Si1 altered to reproduce reported bond lengths |
|
_database_code_amcsd 0014797 |
|
5.1375 8.9178 14.389 90 96.74 90 Cc |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .0123 .40160 .0407 .0070 .0077 .0055 .0002 .0007 .0003 |
|
Si2 -.0013 .07296 .04013 .0081 .0082 .0053 .0000 .0005 .0002 |
|
Al1 -.0854 .25257 .23162 .0085 .0082 .0079 .0009 .0008 .0005 |
|
Al2 .4193 .4176 .23092 .0085 .0078 .0069 .0005 .0008 .0000 |
|
O1 -.0425 .2381 -.0062 .0133 .0076 .0079 -.0009 .0006 -.0005 |
|
O2 .2564 .4720 -.0064 .0108 .0126 .0092 -.0026 .0027 -.0016 |
|
O3 -.2355 .5069 .0070 .0099 .0120 .0116 .0031 .0028 .0034 |
|
O4 .0786 .3909 .1520 .0083 .0108 .0067 -.0011 .0004 -.0003 |
|
O5 .0053 .0817 .1516 .0136 .0078 .0055 -.0001 .0020 -.0006 |
|
O6 .5834 .2757 .1568 .0104 .0103 .0103 .0015 -.0010 -.0024 |
|
O7 .2446 .2770 .2955 .0110 .0134 .0074 -.0017 -.0013 .0024 |
|
O8 .2487 .8942 .2979 .0121 .0108 .0103 .0019 .0000 -.0042 |
|
O9 .3227 .5842 .2953 .0153 .0098 .0074 .0006 .0034 .0011 |
|
H1 .522 .200 .157 .012 |
|
H2 .294 .267 .349 .011 |
|
H3 .283 .951 .346 .043 |
|
H4 .289 .569 .348 .000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Metanatrolite |
| |
Joswig W, Baur W H |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1995 (1995) 26-38 |
|
The extreme collapse of a framework of NAT topology: |
|
the crystal structure of a metanatrolite (dehydrated natrolite) at 548 K |
|
Locality: Salesl, Czech Republic |
|
Sample: T = 548 K |
|
_database_code_amcsd 0014871 |
|
16.277 17.045 6.434 90 90 90.08 F2 |
|
atom x y z occ Uiso |
|
Si11 0 0 -.0129 .888 .0417 |
|
Si12 .25 .25 .2433 .900 .0401 |
|
Si21 .13708 .23414 .6144 .903 .0410 |
|
Si22 .11015 .97849 .3609 .894 .0416 |
|
Al11 .02695 .10535 .6065 .919 .0448 |
|
Al12 .26789 .14297 .8610 .898 .0420 |
|
O11 .0416 .0695 .8560 .064 |
|
O12 .2378 .1720 .1080 .061 |
|
O21 .0434 .2073 .5960 .055 |
|
O22 .2069 -.0425 .3500 .054 |
|
O31 .0913 .0691 .4070 .058 |
|
O32 .1478 .3033 .7803 .068 |
|
O41 .0712 -.0761 .5407 .063 |
|
O42 .1924 .1606 .6808 .069 |
|
O51 .0721 -.0409 .1369 .059 |
|
O52 .1684 .2644 .3849 .063 |
|
Na1 .0611 .1831 .1310 .85 .108 |
|
Na2 .3100 .0683 .332 .41 .078 |
|
Na21 .2844 .0701 .409 .41 .086 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Metanatrolite |
| |
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 598 K, crystal IV, "metanatrolite" |
|
_database_code_amcsd 0014887 |
|
16.223 17.029 6.438 90 90 90.0 F2 |
|
atom x y z occ Uiso |
|
Na1 .0620 .1828 .1322 .940 .094 |
|
Na2 .3110 .0626 .3292 .47 .066 |
|
Na21 .2871 .0728 .3988 .47 .071 |
|
Al11 .02641 .10551 .6050 .903 .0288 |
|
Al12 .26764 .14240 .8613 .908 .0303 |
|
Si11 0 0 -.01031 .908 .0316 |
|
Si12 .25 .25 .2408 .924 .0304 |
|
Si21 .13714 .23497 .6151 .907 .0293 |
|
Si22 .11042 -.02143 .3617 .907 .0279 |
|
O11 .0413 .0701 .8596 .0493 |
|
O12 .2359 .1711 .1100 .0420 |
|
O21 .0412 .2084 .5954 .0434 |
|
O22 .2083 -.0416 .3482 .0396 |
|
O31 .0905 .0699 .4052 .0479 |
|
O32 .1465 .3033 .7830 .0498 |
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O41 .0724 -.0757 .5440 .0476 |
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O42 .1916 .1593 .6796 .0540 |
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O51 .0721 -.0414 .1317 .0462 |
|
O52 .1688 .2650 .3865 .0453 |
|
|
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|
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Metanatrolite |
| |
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 573 K, crystal II, "metanatrolite" |
|
_database_code_amcsd 0014888 |
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16.244 17.018 6.4295 90 90 90.0 F2 |
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atom x y z occ Uiso |
|
Na1 .0605 .1829 .134 .096 |
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Na2 .3137 .0629 .331 .41 .064 |
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Na21 .2836 .0747 .392 .41 .052 |
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Al11 .0264 .1050 .6065 .0305 |
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Al12 .2682 .1423 .8613 .0289 |
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Si11 0 0 -.01060 .0297 |
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Si12 .25 .25 .2419 .0305 |
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Si21 .1371 .2343 .6186 .0307 |
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Si22 .1109 -.0207 .3597 .0270 |
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O11 .0422 .0690 .8553 .040 |
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O12 .2375 .1712 .1096 .038 |
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O21 .0417 .2079 .6030 .039 |
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O22 .2075 -.0425 .3456 .029 |
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O31 .0911 .0703 .4059 .034 |
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O32 .1471 .3039 .7782 .042 |
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O41 .0726 -.0752 .5414 .037 |
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O42 .1913 .1591 .6793 .044 |
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O51 .0723 -.0406 .1305 .040 |
|
O52 .1675 .2657 .3876 .039 |
|
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|
| |
|
Metanatrolite |
| |
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 723 K, crystal II, "metanatrolite" |
|
_database_code_amcsd 0014889 |
|
16.575 17.427 6.4610 90 90 90.0 F2 |
|
atom x y z occ Uiso |
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Na1 .0565 .1833 .1384 .153 |
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Na2 .3025 .0602 .334 .41 .128 |
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Na21 .2628 .0731 .423 .41 .069 |
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Al11 .0300 .1018 .6082 .0409 |
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Al12 .2731 .1451 .8598 .0371 |
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Si11 0 0 -.01270 .0378 |
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Si12 .25 .25 .2430 .0434 |
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Si21 .1394 .2302 .6185 .0364 |
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Si22 .1088 -.0240 .3588 .0398 |
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O11 .0398 .0685 .8513 .057 |
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O12 .2447 .1721 .1104 .056 |
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O21 .0454 .2032 .6033 .055 |
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O22 .2016 -.0487 .3443 .039 |
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O31 .0981 .0652 .4278 .052 |
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O32 .1480 .3002 .7649 .082 |
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O41 .0681 -.0795 .5296 .053 |
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O42 .1942 .1612 .6852 .062 |
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O51 .0699 -.0393 .1302 .063 |
|
O52 .1696 .2582 .3901 .056 |
|
|
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View JMOL 3-D Structure
|
| |
|
Metanatrolite |
| |
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 773 K, crystal II, "metanatrolite" |
|
_database_code_amcsd 0014890 |
|
16.736 17.622 6.4649 90 90 90.0 F2 |
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atom x y z occ Uiso |
|
Na1 .0500 .1831 .1441 .92 .196 |
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Na2 .2942 .0583 .374 .41 .168 |
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Na21 .2523 .0714 .415 .41 .064 |
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Al11 .0319 .1008 .6083 .0437 |
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Al12 .2754 .1468 .8594 .0412 |
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Si11 0 0 -.01290 .0411 |
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Si12 .25 .25 .2428 .0459 |
|
Si21 .1412 .2275 .6152 .0387 |
|
Si22 .1069 -.0259 .3627 .0433 |
|
O11 .0369 .0687 .8544 .065 |
|
O12 .2491 .1733 .1112 .066 |
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O21 .0471 .2021 .6043 .056 |
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O22 .1978 -.0532 .3468 .051 |
|
O31 .0992 .0625 .4300 .048 |
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O32 .1472 .2966 .7634 .066 |
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O41 .0662 -.0811 .5165 .060 |
|
O42 .1982 .1596 .6918 .066 |
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O51 .0704 -.0351 .1298 .074 |
|
O52 .1724 .2535 .3875 .072 |
|
|
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View JMOL 3-D Structure
|
| |
|
Metanatrolite |
| |
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 573 K, crystal III, "metanatrolite" |
|
_database_code_amcsd 0014891 |
|
16.292 17.084 6.449 90 90 90.0 F2 |
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atom x y z occ Uiso |
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Na1 .0614 .1836 .1320 .095 |
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Na2 .2138 .0621 .3337 .46 .080 |
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Na21 .2833 .0735 .396 .46 .067 |
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Al11 .02673 .10512 .6064 .0294 |
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Al12 .26843 .14258 .8619 .0289 |
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Si11 0 0 -.0113 .0276 |
|
Si12 .25 .25 .2422 .0299 |
|
Si21 .13731 .23393 .6149 .0290 |
|
Si22 .11008 -.02155 .3614 .0284 |
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O11 .0422 .0691 .8585 .0423 |
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O12 .2371 .1711 .1108 .0416 |
|
O21 .0421 .2071 .5972 .0342 |
|
O22 .2075 -.0430 .3504 .0345 |
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O31 .0913 .0694 .4090 .0383 |
|
O32 .1482 .3033 .7820 .0440 |
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O41 .0723 -.0762 .541 .0379 |
|
O42 .1925 .1593 .6809 .0440 |
|
O51 .0715 -.0411 .1317 .0387 |
|
O52 .1684 .2644 .3853 .0414 |
|
|
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View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 823 K, crystal III, "high natrolite" |
|
_database_code_amcsd 0014892 |
|
17.324 17.638 6.416 90 90 90 Fdd2 |
|
atom x y z occ Uiso |
|
Na1 .067 .312 .306 .25 .14 |
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Na2 .017 .326 .690 .25 .056 |
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Na3 -.041 .312 .647 .25 .12 |
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Na4 .110 .136 .068 .25 .15 |
|
Al -.0283 -.1013 .6128 .080 |
|
Si1 0 0 -.0020 .048 |
|
Si2 -.1463 -.2247 .6262 .072 |
|
O1 .0203 .0704 .838 .15 |
|
O2 .0598 .1978 .615 .09 |
|
O3 -.1525 -.3029 .716 .128 |
|
O4 .1998 .1626 .741 .172 |
|
O5 .1786 .2245 .407 .108 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 573 K, crystal III, "high natrolite" |
|
_database_code_amcsd 0014893 |
|
17.328 17.551 6.385 90 90 90 Fdd2 |
|
atom x y z occ Uiso |
|
Na1 .047 .310 .342 .25 .13 |
|
Na2 .010 .325 .692 .25 .083 |
|
Na3 -.065 .274 .596 .25 .14 |
|
Na4 .105 .127 .054 .25 .094 |
|
Al -.0277 -.1038 .6128 .089 |
|
Si1 0 0 -.0102 .050 |
|
Si2 -.1470 -.2242 .6273 .072 |
|
O1 .0182 .0715 .830 .16 |
|
O2 .0572 .1994 .614 .077 |
|
O3 -.1510 -.3052 .727 .152 |
|
O4 .1885 .1572 .753 .18 |
|
O5 .1820 .2209 .390 .152 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Baur W H, Joswig W |
| |
Neues Jahrbuch fur Mineralogie, Monatshefte 1996 (1996) 171-187 |
|
The phases of natrolite occurring during dehydration and rehydration studied |
|
by single crystal X-ray diffraction methods between room temperature and 923 K |
|
Locality: Khibiny, Kola peninsula, Russia |
|
Sample: T = 293 K, crystal III, "postnatrolite" |
|
_database_code_amcsd 0014894 |
|
18.221 18.331 6.536 90 90 90 Fdd2 |
|
atom x y z occ Uiso |
|
Na .2238 .0260 .611 .87 .083 |
|
Al .0363 .0952 .6151 .055 |
|
Si1 0 0 -.0024 .0289 |
|
Si2 .1555 .2134 .6297 .053 |
|
O1 .0243 .0688 .861 .062 |
|
O2 .0713 .1837 .603 .036 |
|
O3 .0978 .0368 .487 .086 |
|
O4 .2054 .1513 .729 .062 |
|
O5 .1825 .2269 .402 .051 |
|
Wat .0621 .1891 .119 .75 .061 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Newberyite |
|
Bartl H, Catti M, Joswig W, Ferraris G |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 32 (1983) 187-194 |
|
Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single |
|
crystal neutron diffraction |
|
Locality: synthetic |
|
_database_code_amcsd 0015697 |
|
10.203 10.678 10.015 90 90 90 Pbca |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P -.0091 .1328 .1536 .0061 .0097 .0089 .0001 .0006 .0001 |
|
Mg .2972 .2468 .0862 .0059 .0101 .0083 -.0004 -.0002 .0016 |
|
O1 -.0881 .1995 .2575 .0142 .0184 .0135 .0026 .0044 -.0046 |
|
O2 -.0517 .1615 .0100 .0108 .0168 .0094 .0038 -.0011 -.0008 |
|
O3 .1386 .1533 .1678 .0067 .0172 .0117 -.0028 -.0014 .0026 |
|
O4 -.0337 -.0129 .1781 .0153 .0105 .0177 -.0016 .0057 .0000 |
|
Ow1 .1670 .3131 -.0616 .0130 .0310 .0142 -.0036 -.0033 .0061 |
|
Ow2 .2495 .4131 .1895 .0160 .0128 .0237 .0002 .0067 -.0025 |
|
Ow3 .3540 .0926 -.0327 .0350 .0151 .0195 -.0003 .0043 -.0040 |
|
H1 .1779 .3193 -.1573 .0407 .0371 .0215 -.0018 .0010 .0024 |
|
H2 .0799 .2788 -.0497 .0199 .0578 .0404 -.0097 -.0033 .0079 |
|
H3 .2913 .4935 .1766 .0293 .0234 .0343 -.0052 .0038 -.0002 |
|
H4 .1663 .4306 .2310 .0227 .0290 .0362 .0027 .0085 -.0020 |
|
H5 .3522 .1069 -.1252 .0769 .0425 .0290 .0042 .0052 -.0038 |
|
H6 .3461 .0042 -.0203 .0645 .0248 .0487 -.0010 .0031 .0021 |
|
H7 -.0026 -.0700 .1052 .0262 .0190 .0289 -.0010 .0045 -.0011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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