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Schullerite |
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Sokolova E, Hawthorne F C, Abdu Y A |
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The Canadian Mineralogist 51 (2013) 715-72 |
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From structure topology to chemical composition. XV. Titanium silicates: |
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revision of the crystal structure and chemical formula of schullerite, |
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Na2Ba2Mg2Ti2(Si2O7)2O2F2, from the Eifel volcanic region, Germany |
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Locality: Eifel volcanic region, Germany |
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_database_code_amcsd 0020054 |
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5.396 7.071 10.226 99.73 99.55 90.09 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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TiMH .31624 .29918 .70911 .835 .00764 .00608 .00731 .00961 .00015 .00141 .00162 |
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Fe3+MH .31624 .29918 .70911 .105 .00764 .00608 .00731 .00961 .00015 .00141 .00162 |
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NbMH .31624 .29918 .70911 .045 .00764 .00608 .00731 .00961 .00015 .00141 .00162 |
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ZrMH .31624 .29918 .70911 .01 .00764 .00608 .00731 .00961 .00015 .00141 .00162 |
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AlMH .31624 .29918 .70911 .005 .00764 .00608 .00731 .00961 .00015 .00141 .00162 |
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Si1 .18162 .41608 .27263 .00858 .0082 .0068 .0108 .00025 .00191 .00163 |
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Si2 .17716 .97192 .27515 .00823 .0076 .0070 .0102 .00044 .00153 .00183 |
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BaAP .27134 .76552 .56608 .785 .00990 .00889 .00793 .01328 .00053 .00245 .00234 |
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SrAP .27134 .76552 .56608 .07 .00990 .00889 .00793 .01328 .00053 .00245 .00234 |
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KAP .27134 .76552 .56608 .07 .00990 .00889 .00793 .01328 .00053 .00245 .00234 |
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MgMO1 .25709 .11913 .99788 .395 .01566 .0199 .0129 .0137 -.0020 .00105 .0028 |
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Fe2+MO1 .25709 .11913 .99788 .355 .01566 .0199 .0129 .0137 -.0020 .00105 .0028 |
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NaMO1 .25709 .11913 .99788 .165 .01566 .0199 .0129 .0137 -.0020 .00105 .0028 |
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Fe3+MO1 .25709 .11913 .99788 .085 .01566 .0199 .0129 .0137 -.0020 .00105 .0028 |
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NaMO2 .24601 -.37376 -.00081 .55 .01901 .0134 .0175 .0242 .0004 -.00166 .0028 |
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CaMO2 .24601 -.37376 -.00081 .215 .01901 .0134 .0175 .0242 .0004 -.00166 .0028 |
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MnMO2 .24601 -.37376 -.00081 .15 .01901 .0134 .0175 .0242 .0004 -.00166 .0028 |
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Fe2+MO2 .24601 -.37376 -.00081 .085 .01901 .0134 .0175 .0242 .0004 -.00166 .0028 |
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O1 .0475 1.0985 .65434 .0118 .0086 .0093 .0182 -.0014 .0035 .0028 |
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O2 .1185 .9202 .11411 .0203 .0200 .0291 .0112 .0038 .0016 .0030 |
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O3 -.0473 .5214 .33847 .0126 .0098 .0100 .0187 .0025 .0037 .0033 |
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O4 .4457 .8997 .34327 .0114 .0086 .0095 .0158 .0020 .0011 .0021 |
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O5 .8030 .7921 .67156 .0146 .0138 .0067 .0245 .0006 .0045 .0047 |
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O6 .4491 .5233 .34310 .0125 .0095 .0093 .0192 -.0014 .0024 .0036 |
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O7 .1379 .3824 .11218 .0224 .0253 .0299 .0114 -.0016 .0042 .0011 |
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OXOM .3699 .3312 .88348 .0215 .0189 .0301 .0159 .0023 .0061 .0016 |
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FXOA .3874 .8679 .88901 .0332 .0283 .0445 .0267 -.0070 .0063 .0045 |
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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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Schullerite |
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Rastsvetaeva R K, Aksenov S, Chukanov N |
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Doklady Chemistry 437 (2011) 90-94 |
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Crystal structure of schullerite, |
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a new mineral of the heterophyllosilicate family |
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Locality: the Eifel volcanic area, Germany |
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_database_code_amcsd 0019755 |
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5.4027 7.0656 10.2178 99.816 99.624 90.085 P1 |
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atom x y z occ Biso |
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BaA1 .9902 .5840 .6000 .6 .87 |
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SrA1 .9902 .5840 .6000 .3 .87 |
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KA1 .9902 .5840 .6000 .1 .87 |
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BaA2 .5334 .1159 .7333 1.21 |
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TiM1 .9445 .0496 .4575 .7 .88 |
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NbM1 .9445 .0496 .4575 .2 .88 |
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Fe3+M1 .9445 .0496 .4575 .1 .88 |
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TiM2 .5776 .6496 .8758 .6 .56 |
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AlM2 .5776 .6496 .8758 .2 .56 |
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MgM2 .5776 .6496 .8758 .2 .56 |
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NaM3 .5191 .9742 .1617 .97 |
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MnM4 .0185 .7230 .1652 .5 1.15 |
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CaM4 .0185 .7230 .1652 .4 1.15 |
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NaM4 .0185 .7230 .1652 .1 1.15 |
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Fe3+M5 .5400 .4658 .1622 .55 1.50 |
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MgM5 .5400 .4658 .1622 .45 1.50 |
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Fe2+M6 .0146 .2262 .1673 .6 1.12 |
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MgM6 .0146 .2262 .1673 .25 1.12 |
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Fe3+M6 .0146 .2262 .1673 .15 1.12 |
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Si1 .4383 .3189 .4426 .74 |
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Si2 .0840 .3777 .8935 .92 |
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Si3 .0818 .9337 .8947 .80 |
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Si4 .4427 .7687 .4402 .89 |
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O1 .7101 .8723 .5103 .80 |
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O2 .8171 .4513 .8228 .96 |
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O3 .814 .826 .8238 1.7 |
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O4 .708 .2511 .5098 1.4 |
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O5 .3106 .8282 .8260 .78 |
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O6 .216 .871 .5051 1.8 |
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O7 .4587 .5568 .4916 1.14 |
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O8 .065 .1422 .8359 1.6 |
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O9 .3096 .4482 .8208 1.04 |
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O10 .215 .2505 .5106 1.34 |
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O11 .145 .438 .0522 1.8 |
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O12 .632 .685 .0503 1.8 |
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O13 .396 .727 .2796 2.2 |
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O14 .132 .950 .0548 1.9 |
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O15 .381 .273 .2792 2.3 |
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O16 .885 .020 .2803 2.4 |
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O17 .878 .480 .2805 2.02 |
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F .654 .212 .0558 2.8 |
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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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