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Sodalite |
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Han S, Smith J V, Pluth J J, Richardson J W |
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European Journal of Mineralogy 2 (1990) 787-798 |
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Crystal structure of MAPO-20 sodalite: theoretical analysis |
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of three-color ordering of Mg, Al and P in a sodalite unit |
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Sample: X-ray refinement Pm3n |
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_database_code_amcsd 0006394 |
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9.0437 9.0437 9.0437 90 90 90 Pm3n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .25 .5 0 .0310 .0126 .0402 .0402 0 0 0 |
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Al .25 0 .5 .0252 .0193 .0282 .0282 0 0 0 |
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O 0 .6562 .6353 .0904 .1650 .0516 .0550 0 0 .0152 |
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N 0 0 0 .032 |
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C1 .03876 .11358 .11127 .038 |
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H1 -.04132 .18970 .11568 .038 |
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H2 .13407 .16194 .08290 .038 |
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H3 .04973 .06583 .21039 .038 |
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C2 -.14105 -.07158 .04198 .038 |
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H4 -.22113 .00454 .04639 .038 |
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H5 -.13008 -.11933 .14110 .038 |
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H6 -.16724 -.14832 -.03323 .038 |
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C3 .11851 -.11265 -.00652 .038 |
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H7 .12948 -.16040 .09260 .038 |
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H8 .21382 -.06428 -.03489 .038 |
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H9 .09232 -.18939 -.08170 .038 |
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C4 -.01623 .07066 -.14671 .038 |
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H10 -.09631 .14678 -.14230 .038 |
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H11 -.04242 -.00608 -.22188 .038 |
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H12 .07907 .11902 -.17507 .038 |
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Sodalite |
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Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
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Sample: X-ray refinement |
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_database_code_amcsd 0006395 |
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9.0437 9.0437 9.0437 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .25 .5 0 .0309 .0125 .0402 .0402 0 0 0 |
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Al .25 0 .5 .0251 .0190 .0282 .0282 0 0 0 |
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O -.0033 .6562 .6354 .0905 .1660 .0530 .0550 .0240 .0110 .0160 |
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View JMOL 3-D Structure
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Sodalite |
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Han S, Smith J V, Pluth J J, Richardson J W |
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European Journal of Mineralogy 2 (1990) 787-798 |
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Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
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Sample: Neutron refinement at T = 295 K |
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_database_code_amcsd 0006396 |
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9.0551 9.0551 9.0551 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .25 .5 0 .037 .0020 .0540 .0540 0 0 0 |
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Al .25 0 .5 .026 .0170 .0310 .0310 0 0 0 |
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O .0068 .6578 .6384 .088 .1670 .0470 .0500 -.0210 .0200 .0110 |
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View JMOL 3-D Structure
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Sodalite |
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Han S, Smith J V, Pluth J J, Richardson J W |
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European Journal of Mineralogy 2 (1990) 787-798 |
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Crystal structure of MAPO-20 sodalite: theoretical analysis |
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of three-color ordering of Mg, Al and P in a sodalite unit |
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Sample: Neutron refinement at T = 200 K |
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_database_code_amcsd 0006397 |
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9.0374 9.0374 9.0374 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P 1/4 1/2 0 .035 .003 .050 .050 0 0 0 |
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Al 1/4 0 1/2 .034 .007 .048 .048 0 0 0 |
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O -.0011 .6574 .6360 .106 .223 .037 .058 0.00 0.01 0.01 |
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View JMOL 3-D Structure
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Sodalite |
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Han S, Smith J V, Pluth J J, Richardson J W |
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European Journal of Mineralogy 2 (1990) 787-798 |
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Crystal structure of MAPO-20 sodalite: theoretical analysis |
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of three-color ordering of Mg, Al and P in a sodalite unit |
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Sample: Neutron refinement at T = 20 K |
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_database_code_amcsd 0006398 |
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8.9942 8.9942 8.9942 90 90 90 P-43n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P 1/4 1/2 0 .033 .015 .042 .042 0 0 0 |
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Al 1/4 0 1/2 .039 .046 .036 .036 0 0 0 |
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O .0349 .6615 .6402 .108 .233 .059 .032 .033 -.002 -.009 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Miargyrite |
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Smith J V, Pluth J J, Han S |
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Mineralogical Magazine 61 (1997) 671-675 |
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Crystal structure refinement of miargyrite, AgSbS2 |
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_database_code_amcsd 0014529 |
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12.824 4.4060 13.193 90 98.567 90 C2 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ag1 0 0 0 .0354 .0258 .0453 .0331 0 -0.0021 0 |
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Ag2 0 .9409 .5 .0373 .0249 .0474 .0382 0 0.0008 0 |
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Ag3 .00047 .4700 .24993 .0448 .0347 .0615 .0408 -0.0113 0.0143 0.0150 |
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Sb1 .25543 .9306 .37660 .0200 .0236 .0212 .0153 -0.0009 0.0037 -0.0010 |
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Sb2 .74466 .9998 .12335 .0193 .0232 .0196 .0152 -0.0001 0.0035 0.0002 |
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S1 .14338 .3140 .44958 .0189 .0184 .0215 .0169 0.0004 0.0029 -0.0019 |
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S2 .85659 .6144 .05053 .0205 .0184 .0266 .0164 -0.0008 0.0019 0.0022 |
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S3 .11168 .1438 .16765 .0215 .0213 .0227 .0218 0.0004 0.0075 -0.0005 |
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S4 .88833 .7853 .33252 .0241 .0219 .0298 .0218 0.0035 0.0076 0.0032 |
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Balipholite |
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Peng Z, Ma Z, Han S |
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Scientia Sinica B30 (1987) 779-784 |
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The refinement of crystal structure of balipholite |
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Locality: Hunan Province, China |
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_database_code_amcsd 0015443 |
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13.587 20.164 5.144 90 90 90 *Ccca |
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0 -.25 -.25 |
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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 0 .75 .25 .0014 .0013 .0071 0 0 0 |
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Mg 0 .5386 .25 .0003 .0002 -.0014 0 .0000 0 |
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Li 0 .1154 .25 .5 .0016 .0007 .0072 0 .0012 0 |
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Al 0 .1154 .25 .5 .0016 .0007 .0072 0 .0012 0 |
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Al .1925 .25 .25 .0009 .0003 .0011 0 0 .0001 |
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Si .1924 .6204 .0838 .0005 .0002 .0003 .0000 .0001 .0000 |
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O2 .2035 .6998 .0722 .0011 .0002 .0038 .0000 -.0001 .0001 |
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O3 .2536 .9111 .1736 .0011 .0004 .0007 .0000 .0008 -.0001 |
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O4 .0785 .6027 .0975 .0006 .0005 .0018 .0000 .0003 .0000 |
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O5 .0695 .4680 .0679 .0006 .0004 .0026 .0001 -.0004 -.0001 |
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H .122 .468 .094 -.1171 |
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F .0972 .3075 .1329 .0016 .0007 .0031 -.0001 -.0009 -.0002 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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