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Harmotome |
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Stuckenschmidt E, Fuess H, Kvick A |
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European Journal of Mineralogy 2 (1990) 861-874 |
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Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
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and neutron diffraction (15 K) |
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Sample: 293 K |
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_database_code_amcsd 0006409 |
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9.8688 14.1295 8.7092 90 124.74 90 P2_1/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .8620 1/4 .1946 1.82 .0306 .0153 .0233 0 .0161 0 |
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SiT1 .7363 .0235 .2848 .65 .75 .0079 .0119 .0086 .0012 .0039 -.0003 |
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AlT1 .7363 .0235 .2848 .35 .75 .0079 .0119 .0086 .0012 .0039 -.0003 |
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SiT2 .4211 .1410 .0148 .84 .70 .0077 .0075 .0113 .0009 .0049 -.0000 |
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AlT2 .4211 .1410 .0148 .16 .70 .0077 .0075 .0113 .0009 .0049 -.0000 |
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SiT3 .0578 .0086 .2901 .70 .84 .0095 .0132 .0091 .0000 .0061 .0009 |
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AlT3 .0578 .0086 .2901 .30 .84 .0095 .0132 .0091 .0000 .0061 .0009 |
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SiT4 .1187 .1391 .0341 .77 .92 .0126 .0095 .0129 -.0004 .0097 .0008 |
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AlT4 .1187 .1391 .0341 .23 .92 .0126 .0095 .0129 -.0004 .0097 .0008 |
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O1 .1002 .0928 .1927 2.80 .0373 .0413 .0278 -.0092 .0227 .0077 |
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O2 .6485 .5746 .1674 1.67 .0240 .0197 .0196 .0054 .0107 .0064 |
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O3 .6127 .1172 .1784 1.40 .0137 .0204 .0189 .0059 .0054 .0001 |
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O4 .0060 .9083 .1738 1.89 .0244 .0263 .0211 -.0013 .0088 -.0090 |
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O5 .9050 .0526 .2965 1.47 .0151 .0194 .0213 .0021 .0119 .0018 |
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O6 .3111 .3692 .1001 2.04 .0187 .0330 .0257 -.0043 .0164 -.0043 |
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O7 .7785 .4879 .4963 1.69 .0163 .0317 .0163 -.0036 .0099 -.0025 |
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O8 .5845 3/4 .0524 1.91 .0347 .0111 .0268 0 .0207 0 |
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O9 .0640 1/4 .0230 2.15 .0230 .0172 .0415 0 .0190 0 |
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O10 .8041 3/4 .4924 4.50 .0605 .0747 .0356 0 .0167 0 |
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O20 .1158 3/4 .4645 4.04 .0899 .0277 .0358 0 .0343 0 |
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O30 .3010 .8627 .1271 4.69 .0613 .0749 .0420 -.0095 .0254 -.0225 |
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O40 .512 1/4 .486 17.4 .211 .388 .0603 0 .0304 0 |
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O50 .496 .562 .474 11.3 .0505 .314 .0656 .0459 .0334 .0850 |
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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 (permalink) |
| |
|
Harmotome |
|
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 100 K |
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_database_code_amcsd 0006410 |
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9.841 14.085 8.680 90 124.78 90 P2_1/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .8661 1/4 .1958 .98 .0160 .0076 .0137 0 .0089 0 |
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SiT1 .7370 .0264 .2844 .65 .51 .0070 .0055 .0067 -.0003 .0028 -.0008 |
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AlT1 .7370 .0264 .2844 .35 .51 .0070 .0055 .0067 -.0003 .0028 -.0008 |
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SiT2 .4221 .1416 .0123 .84 .43 .0046 .0025 .0092 .0015 .0031 -.0005 |
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AlT2 .4221 .1416 .0123 .16 .43 .0046 .0025 .0092 .0015 .0031 -.0005 |
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SiT3 .0596 .0060 .2917 .70 .62 .0085 .0076 .0073 .0005 .0046 .0015 |
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AlT3 .0596 .0060 .2917 .30 .62 .0085 .0076 .0073 .0005 .0046 .0015 |
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SiT4 .1247 .1387 .0383 .77 .58 .0090 .0053 .0079 .0016 .0055 .0012 |
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AlT4 .1247 .1387 .0383 .23 .58 .0090 .0053 .0079 .0016 .0055 .0012 |
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O1 .1058 .0858 .1922 2.63 .0337 .0297 .0263 -.0078 .0201 .0053 |
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O2 .6460 .5717 .1649 1.07 .0158 .0070 .0178 .0004 .0085 .0040 |
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O3 .6159 .1223 .1753 .82 .0110 .0062 .0138 .0021 .0059 .0016 |
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O4 .0015 .9054 .1751 1.38 .0168 .0190 .0165 .0007 .0065 -.0036 |
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O5 .9091 .0532 .3005 .94 .0116 .0141 .0099 .0035 .0043 .0054 |
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O6 .3183 .3689 .1038 1.42 .0149 .0213 .0178 -.0071 .0106 -.0051 |
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O7 .7764 .4830 .4952 1.19 .0150 .0146 .0156 -.0021 .0099 -.0009 |
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O8 .5956 3/4 .0660 1.09 .0177 .0017 .0221 0 .0131 0 |
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O9 .0728 1/4 .0328 1.79 .0167 .0205 .0306 0 .0164 0 |
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O10 .8033 3/4 .4971 2.78 .0336 .0438 .0282 0 .0103 0 |
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O20 .1085 3/4 .4592 2.33 .0517 .0188 .0180 0 .0155 0 |
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O30 .2971 .8633 .1275 3.73 .0570 .0513 .0335 -.0071 .0281 -.0139 |
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O40 .5027 1/4 .4855 13.5 .221 .246 .0595 0 .010 0 |
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O50 .4926 .565 .4661 6.5 .0389 .137 .0721 .0165 .0328 .047 |
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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 (permalink) |
| |
|
Harmotome |
|
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 15 K |
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_database_code_amcsd 0006411 |
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9.884 14.100 8.655 90 124.59 90 P2_1/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .8271 1/4 .1945 .69 .0095 .0070 .0098 0 .0041 0 |
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SiT1 .7322 .0052 .2913 .63 .36 .0051 .0057 .0029 .0028 .0017 0.00 |
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AlT1 .7322 .0052 .2913 .30 .36 .0051 .0057 .0029 .0028 .0017 0.00 |
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SiT2 .4150 .1387 .0409 .72 .55 .0056 .0059 .0092 .0006 .0041 -.0007 |
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AlT2 .4150 .1387 .0409 .25 .55 .0056 .0059 .0092 .0006 .0041 -.0007 |
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SiT3 .0463 .0281 .2838 .61 .46 .0081 .0036 .0058 -.0035 .0034 -.0017 |
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AlT3 .0463 .0281 .2838 .33 .46 .0081 .0036 .0058 -.0035 .0034 -.0017 |
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SiT4 .0897 .1414 .0117 .71 .47 .0075 .0051 .0054 -.0008 .0055 .0014 |
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AlT4 .0897 .1414 .0117 .23 .47 .0075 .0051 .0054 -.0008 .0055 .0014 |
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O1 .0554 .1232 .1749 .99 .0155 .0103 .0117 -.0035 .0099 -.0025 |
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O2 .6726 .5955 .1725 1.44 .0244 .0167 .0136 .0076 .0114 .0054 |
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O3 .5867 .0854 .1945 1.86 .0206 .0257 .0243 .0137 .0096 .0062 |
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O4 .0203 .9300 .1660 1.22 .0203 .0124 .0136 -.0036 .0111 -.0053 |
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O5 .8904 .0526 .2993 .97 .0136 .0116 .0116 .0007 .0082 .0008 |
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O6 .2877 .3704 .1073 1.42 .0120 .0241 .0176 -.0016 .0099 -.0050 |
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O7 .7820 .5195 .5045 1.33 .0120 .0249 .0138 -.0007 .0069 -.0035 |
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O8 .5366 3/4 .9614 1.41 .0165 .0108 .0263 0 .0158 0.00 |
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O9 .0292 1/4 .9316 1.17 .0161 .0106 .0177 0 .0098 0 |
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O10 .8463 3/4 .4555 1.91 .0406 .0165 .0151 0 .0027 0 |
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H1 .2043 .1969 .6238 2.99 .0418 .0252 .0464 .0008 .0109 .0084 |
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O20 .1928 3/4 .4942 2.38 .0304 .0458 .0142 0 .0030 0 |
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H2 .2702 .7065 .5020 .39 6.07 .0069 .129 .0331 .055 .0330 .0166 |
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H22 .1131 3/4 .3656 5.28 .0399 .140 .0207 0 .0056 0 |
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O30 .3330 .6373 .1280 3.12 .0381 .0539 .0263 .0094 .0077 .0204 |
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H3 .4538 .6242 .1546 .45 4.52 .0571 .0620 .0525 .0204 .0366 .0188 |
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H33 .3792 .6402 .2429 .92 10.71 .108 .253 .0456 .0900 .0517 .0700 |
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H333 .2753 .5925 .1496 .60 12.18 .179 .210 .074 -.123 -.019 .081 |
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O40 .4165 .2035 .4928 .21 4.63 .0223 .129 .0241 .0346 .0170 .0043 |
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H40 .4205 .1665 .3826 .66 11.99 .1516 .246 .0590 -.040 .059 -.031 |
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H400 .3199 .2190 .4850 .21 4.39 .044 .067 .055 .015 .017 .001 |
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O41 .5318 1/4 .4913 .18 3.94 .0141 .113 .0033 0 .0068 0 |
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O50 .4681 .5514 .4607 .45 8.64 .0454 .241 .0421 .059 .0311 .031 |
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H50 .4042 .5348 .4849 .43 8.15 .084 .148 .078 .004 .031 .076 |
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H500 .4190 .0276 .5073 .42 9.61 .062 .236 .067 -.069 .038 -.075 |
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O51 .4062 .6350 .4681 .17 3.44 .054 .046 .0313 -.005 .03 -.0005 |
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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 (permalink) |
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Harmotome |
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Rinaldi R, Pluth J J, Smith J V |
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Acta Crystallographica B30 (1974) 2426-2433 |
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Zeolites of the phillipsite family. Refinement of the crystal structure of |
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phillipsite and harmotome |
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_database_code_amcsd 0009519 |
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9.879 14.139 8.693 90 124.81 90 P2_1/m |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ba .86290 .25 .19441 5.5 .009783 .001515 .009986 0 .006095 0 |
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Ca .5869 .6286 .4799 .15 .029292 .014182 .045237 -.001714 -.001710 .002682 |
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Al1 .7367 .0248 .2840 .31 .82 |
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Si1 .7367 .0248 .2840 .69 .82 |
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Al2 .4214 .1410 .0136 .31 .77 |
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Si2 .4214 .1410 .0136 .69 .77 |
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Al3 .0577 .0075 .2898 .31 .78 |
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Si3 .0577 .0075 .2898 .69 .78 |
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Al4 .1216 .1390 .0375 .31 .85 |
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Si4 .1216 .1390 .0375 .69 .85 |
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O1 .1042 .0896 .1958 2.45 |
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O2 .6470 .5726 .1679 1.8 |
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O3 .6163 .1186 .1792 1.58 |
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O4 .0050 .9083 .1711 2.05 |
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O5 .9057 .0515 .2955 1.47 |
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O6 .3137 .3709 .1017 1.84 |
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O7 .7808 .4856 .4976 1.68 |
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O8 .5885 .75 .0573 1.76 |
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O9 .0661 .25 .0256 1.99 |
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Wat1 .8004 .75 .4889 5.5 .020279 .007947 .012647 0 .006411 0 |
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Wat2 .1148 .75 .4593 4.8 .027414 .003301 .014592 0 .010685 0 |
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Wat3 .3027 .8628 .1324 5.8 .018777 .008436 .017997 -.001286 .009830 -.003170 |
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Wat4 .4611 .75 .5134 47 .048068 .079466 .012160 0 .007693 0 |
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Wat5 .5 .5 .5 35 .022157 .103917 .067612 -.010928 .029490 -.034140 |
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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 (permalink) |
| |
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