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Omphacite |
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Clark J R, Papike J J |
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American Mineralogist 53 (1968) 840-868 |
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Crystal-chemical characterization of omphacites |
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_database_code_amcsd 0000175 |
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9.596 8.771 5.265 90 106.93 90 P2 |
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atom x y z occ Biso |
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Si1A .2890 .0972 .9774 .17 |
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Si2A .2881 .9135 .4820 .17 |
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Si1C .2137 .5880 .0196 .17 |
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Si2C .2103 .4027 .5232 .17 |
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Mg1 0 .9122 0 .81 .2 |
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Fe1 0 .9122 0 .19 .2 |
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Al11 0 .1002 .5 .95 .3 |
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Fe11 0 .1002 .5 .05 .3 |
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Al1H .5 .4045 0 .82 .3 |
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Fe1H .5 .4045 0 .18 .3 |
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Mg11H .5 .5957 .5 .80 .2 |
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Fe11H .5 .5957 .5 .20 .2 |
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Na2 0 .3036 0 .64 .8 |
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Ca2 0 .3036 0 .36 .8 |
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Na21 0 .7017 .5 .36 .7 |
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Ca21 0 .7017 .5 .64 .7 |
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Na2H .5 .8009 0 .03 .8 |
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Ca2H .5 .8009 0 .97 .8 |
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Na21H .5 .1996 .5 .64 .8 |
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Ca21H .5 .1996 .5 .36 .8 |
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O11A .112 .088 .864 .4 |
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O12A .110 .922 .405 .4 |
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O11C .386 .567 .103 .4 |
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O12C .385 .411 .620 .4 |
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O21A .364 .263 .066 .4 |
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O22A .347 .747 .551 .4 |
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O21C .133 .749 .939 .4 |
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O22C .135 .244 .446 .4 |
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O31A .360 .022 .757 .4 |
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O32A .350 .994 .252 .4 |
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O31C .154 .515 .255 .4 |
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O32C .147 .489 .750 .4 |
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Omphacite |
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Matsumoto T, Tokonami M, Morimoto N |
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American Mineralogist 60 (1975) 634-641 |
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The crystal structure of omphacite |
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_database_code_amcsd 0000466 |
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9.585 8.776 5.260 90 106.8 90 P2/n |
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atom x y z occ Biso |
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Si1 .5393 .3465 .2273 .37 |
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Si2 .5376 .1621 .7310 .36 |
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Al1 .25 .3480 .75 .868 .32 |
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Fe1 .25 .3480 .75 .132 .32 |
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Mg2 .25 .1580 .25 .815 .43 |
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Fe2 .25 .1580 .25 .185 .43 |
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Ca3 .25 .5521 .25 .314 .86 |
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Na3 .25 .5521 .25 .686 .86 |
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Ca4 .25 .9502 .75 .716 .82 |
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Na4 .25 .9502 .75 .284 .82 |
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O1 .3634 .3382 .1232 .73 |
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O2 .3621 .1767 .6475 .74 |
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O3 .6138 .5090 .3091 .76 |
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O4 .6063 .9974 .8054 .80 |
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O5 .6057 .2663 .0037 .65 |
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O6 .5981 .2398 .4984 .70 |
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Omphacite |
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McCormick T C |
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American Mineralogist 71 (1986) 1434-1440 |
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Crystal-chemical aspects of nonstoichiometric pyroxenes |
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Sample: Full-occupancy model |
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_database_code_amcsd 0001054 |
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9.501 8.654 5.238 90 107.23 90 C2/c |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 .9054 .25 .069 .0012 .0016 .0039 0 .0005 0 |
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Al1 0 .9054 .25 .931 .0012 .0016 .0039 0 .0005 0 |
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Ca2 0 .3009 .25 .229 .0031 .0020 .0056 0 -.0003 0 |
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Na2 0 .3009 .25 .770 .0031 .0020 .0056 0 -.0003 0 |
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Si .2895 .093 .2283 .0009 .0014 .0030 -.0001 .0007 -.0002 |
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O1 .1104 .0779 .1309 .0011 .0029 .0078 .0002 .0009 -.0005 |
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O2 .3608 .2601 .3005 .0028 .0018 .0080 -.0004 .0012 -.0006 |
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O3 .3529 .0108 .0034 .0015 .0028 .0048 .0001 .0010 -.0011 |
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Omphacite |
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McCormick T C |
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American Mineralogist 71 (1986) 1434-1440 |
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Crystal-chemical aspects of nonstoichiometric pyroxenes |
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Sample: Vacancy model I |
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_database_code_amcsd 0001055 |
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9.501 8.654 5.238 90 107.23 90 C2/c |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 .90540 .25 .082 .00120 .00161 .0039 0 .00053 0 |
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Al1 0 .90540 .25 .758 .00120 .00161 .0039 0 .00053 0 |
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Mg1 0 .90540 .25 .136 .00120 .00161 .0039 0 .00053 0 |
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Ca2 0 .30090 .25 .286 .00313 .00204 .0056 0 -.00031 0 |
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Mg2 0 .30090 .25 .069 .00313 .00204 .0056 0 -.00031 0 |
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Na2 0 .30090 .25 .602 .00313 .00204 .0056 0 -.00031 0 |
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Si .28947 .09297 .22831 .00094 .00137 .0030 -.00006 .00065 -.00017 |
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O1 .11043 .0779 .1309 .00106 .0029 .0078 .00016 .0009 -.0005 |
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O2 .3608 .2601 .3005 .00279 .00183 .0080 -.00045 .0012 -.0006 |
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O3 .35291 .0108 .0034 .00146 .0028 .0048 .00012 .0010 -.0011 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
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Omphacite |
|
McCormick T C |
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American Mineralogist 71 (1986) 1434-1440 |
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Crystal-chemical aspects of nonstoichiometric pyroxenes |
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Sample: Vacancy model II |
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_database_code_amcsd 0001056 |
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9.501 8.654 5.238 90 107.23 90 C2/c |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 .90540 .25 .063 .00120 .00161 .0039 0 .00053 0 |
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Al1 0 .90540 .25 .758 .00120 .00161 .0039 0 .00053 0 |
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Mg1 0 .90540 .25 .179 .00120 .00161 .0039 0 .00053 0 |
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Fe2 0 .30090 .25 .019 .00313 .00204 .0056 0 -.00031 0 |
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Ca2 0 .30090 .25 .286 .00313 .00204 .0056 0 -.00031 0 |
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Mg2 0 .30090 .25 .026 .00313 .00204 .0056 0 -.00031 0 |
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Na2 0 .30090 .25 .602 .0031 .00204 .0056 0 -.00031 0 |
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Si .28947 .09297 .22831 .00094 .00137 .0030 -.00006 .00065 -.00017 |
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O1 .11043 .0779 .1309 .00106 .0029 .0078 .00016 .0009 -.0005 |
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O2 .3608 .2601 .3005 .00279 .00183 .0080 -.00045 .0012 -.0006 |
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O3 .35291 .0108 .0034 .00146 .0028 .0048 .00012 .0010 -.0011 |
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| Download AMC data (View Text File)
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| |
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Omphacite |
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Curtis L, Gittins J, Kocman V, Rucklidge J C, Hawthorne F C, Ferguson R B |
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The Canadian Mineralogist 13 (1975) 62-67 |
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Two crystal structure refinements of a P2/n titanian ferro-omphacite |
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Sample: Tronto |
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_database_code_amcsd 0005103 |
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9.622 8.826 5.279 90 106.92 90 P2/n |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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FeM1 .75 .6570 .25 .779 .0021 .0022 .0039 0 .0009 0 |
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AlM1 .75 .6570 .25 .221 .0021 .0022 .0039 0 .0009 0 |
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FeM11 .75 .8499 .75 .171 .0016 .0013 .0037 0 .0016 0 |
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AlM11 .75 .8499 .75 .829 .0016 .0013 .0037 0 .0016 0 |
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CaM2 .75 .0524 .25 .285 .0056 .0036 .0119 0 .0015 0 |
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NaM2 .75 .0524 .25 .715 .0056 .0036 .0119 0 .0015 0 |
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CaM21 .75 .4530 .75 .699 .0052 .0029 .0082 0 .0003 0 |
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NaM21 .75 .4530 .75 .301 .0052 .0029 .0082 0 .0003 0 |
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Si1 .0402 .8472 .2298 .0023 .0016 .0052 .0001 .0020 -.0002 |
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Si2 .0381 .6651 .7354 .0019 .0019 .0045 .0000 .0015 .0000 |
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O11 .8655 .8410 .1223 .0019 .0031 .0098 .0001 .0025 -.0003 |
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O12 .8622 .6804 .6561 .0027 .0028 .0102 .0004 .0025 -.0006 |
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O21 .1154 .0091 .3095 .0036 .0027 .0074 -.0007 .0018 .0000 |
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O22 .1039 .5007 .8052 .0043 .0031 .0113 .0016 .0034 .0018 |
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O31 .1077 .7660 .0082 .0038 .0032 .0060 .0001 .0021 -.0013 |
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O32 .0969 .7430 .5019 .0024 .0034 .0082 .0002 .0021 .0007 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Omphacite |
|
Curtis L, Gittins J, Kocman V, Rucklidge J C, Hawthorne F C, Ferguson R B |
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The Canadian Mineralogist 13 (1975) 62-67 |
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Two crystal structure refinements of a P2/n titanian ferro-omphacite |
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Sample: Winnipeg |
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_database_code_amcsd 0005104 |
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9.622 8.826 5.279 90 106.92 90 P2/n |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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FeM1 .75 .6560 .25 .786 .0017 .0021 .0053 0 .0005 0 |
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AlM1 .75 .6560 .25 .214 .0017 .0021 .0053 0 .0005 0 |
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FeM11 .75 .8499 .75 .251 .0013 .0016 .0038 0 .0008 0 |
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AlM11 .75 .8499 .75 .749 .0013 .0016 .0038 0 .0008 0 |
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CaM2 .75 .0520 .25 .260 .0052 .0035 .0106 0 .0005 0 |
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NaM2 .75 .0520 .25 .740 .0052 .0035 .0106 0 .0005 0 |
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CaM21 .75 .4526 .75 .672 .0045 .0033 .0095 0 -.0003 0 |
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NaM21 .75 .4526 .75 .328 .0045 .0033 .0095 0 -.0003 0 |
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Si1 .0402 .8464 .2305 .0015 .0020 .0046 .0000 .0011 .0001 |
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Si2 .0382 .6647 .7353 .0017 .0018 .0035 .0001 .0010 .0001 |
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O11 .8646 .8400 .1227 .0017 .0030 .0053 -.0001 .0012 -.0001 |
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O12 .8632 .6798 .6559 .0012 .0030 .0061 -.0003 .0012 -.0003 |
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O21 .1156 .0088 .3088 .0022 .0019 .0077 -.0003 .0007 -.0004 |
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O22 .1041 .5002 .8058 .0033 .0022 .0089 .0008 .0019 .0007 |
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O31 .1072 .7661 .0102 .0018 .0027 .0067 .0003 .0010 -.0012 |
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O32 .0972 .7428 .5024 .0020 .0027 .0033 -.0001 .0017 .0008 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
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Omphacite |
|
Pavese A, Bocchio R, Ivaldi G |
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Mineralogical Magazine 64 (2000) 983-993 |
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In situ high temperature single crystal X-ray diffraction study of a natural omphacite |
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Locality: Gorduno, Lepontine Alps, Switzerland |
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Note: structure at room temperature (T=298K) |
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_database_code_amcsd 0014547 |
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9.569 8.759 5.256 90 106.96 90 P2/n |
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atom x y z occ Uiso |
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CaM2 .75 .0523 .25 .291 .0094 |
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NaM2 .75 .0523 .25 .709 .0094 |
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CaM21 .75 .4505 .75 .709 .0105 |
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NaM21 .75 .4505 .75 .291 .0105 |
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MgM1 .75 .65926 .25 .46 .0069 |
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AlM1 .75 .65926 .25 .48 .0069 |
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FeM1 .75 .65926 .25 .06 .0069 |
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MgM11 .75 .84740 .75 .46 .0033 |
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AlM11 .75 .84740 .75 .48 .0033 |
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FeM11 .75 .84740 .75 .06 .0033 |
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SiT1 .03948 .84770 .22674 .985 .0044 |
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AlT1 .03948 .84770 .22674 .015 .0044 |
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SiT2 .03722 .66247 .73047 .985 .0043 |
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AlT2 .03722 .66247 .73047 .015 .0043 |
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O11 .8630 .8393 .1201 .0067 |
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O12 .8610 .6780 .6482 .0067 |
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O21 .1149 .0102 .3093 .0079 |
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O22 .1061 .4975 .8050 .0090 |
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O31 .1066 .7665 .0039 .0067 |
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O32 .0980 .7403 .4977 .0071 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Omphacite |
|
Pavese A, Bocchio R, Ivaldi G |
|
Mineralogical Magazine 64 (2000) 983-993 |
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In situ high temperature single crystal X-ray diffraction study of a natural omphacite |
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Locality: Gorduno, Lepontine Alps, Switzerland |
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Note: structure at high temperature (T=1073K) |
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_database_code_amcsd 0014548 |
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9.627 8.846 5.282 90 107.06 90 P2/n |
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atom x y z occ Uiso |
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CaM2 .75 .0519 .25 .303 .0310 |
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NaM2 .75 .0519 .25 .697 .0310 |
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CaM21 .75 .4511 .75 .697 .0340 |
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NaM21 .75 .4511 .75 .303 .0340 |
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MgM1 .75 .6578 .25 .46 .0200 |
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AlM1 .75 .6578 .25 .48 .0200 |
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FeM1 .75 .6578 .25 .06 .0200 |
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MgM11 .75 .8493 .75 .46 .0138 |
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AlM11 .75 .8493 .75 .48 .0138 |
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FeM11 .75 .8493 .75 .06 .0138 |
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SiT1 .03918 .84722 .2258 .985 .0128 |
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AlT1 .03918 .84722 .2258 .015 .0128 |
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SiT2 .03689 .66333 .7295 .985 .0130 |
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AlT2 .03689 .66333 .7295 .015 .0130 |
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O11 .8635 .8384 .1196 .0182 |
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O12 .8615 .6789 .6476 .0184 |
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O21 .1145 .0082 .3058 .0231 |
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O22 .1057 .5002 .8011 .0264 |
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O31 .1053 .7649 .0046 .0203 |
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O32 .0965 .7428 .4988 .0206 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Omphacite |
|
Pavese A, Bocchio R, Ivaldi G |
|
Mineralogical Magazine 64 (2000) 983-993 |
|
In situ high temperature single crystal X-ray diffraction study of a natural omphacite |
|
Locality: Gorduno, Lepontine Alps, Switzerland |
|
Note: structure at room temperature (T=298K), after being heated to 1073K |
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_database_code_amcsd 0014549 |
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9.563 8.776 5.254 90 106.90 90 P2/n |
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atom x y z occ Uiso |
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CaM2 .75 .0522 .25 .310 .0103 |
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NaM2 .75 .0522 .25 .690 .0103 |
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CaM21 .75 .4501 .75 .690 .0114 |
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NaM21 .75 .4501 .75 .310 .0114 |
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MgM1 .75 .65870 .25 .46 .0069 |
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AlM1 .75 .65870 .25 .48 .0069 |
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FeM1 .75 .65870 .25 .06 .0069 |
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MgM11 .75 .84716 .75 .46 .0039 |
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AlM11 .75 .84716 .75 .48 .0039 |
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FeM11 .75 .84716 .75 .06 .0039 |
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SiT1 .03924 .84712 .2269 .985 .0048 |
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AlT1 .03924 .84712 .2269 .015 .0048 |
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SiT2 .03737 .66177 .7302 .985 .0047 |
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AlT2 .03737 .66177 .7302 .015 .0047 |
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O11 .8628 .8379 .1215 .0079 |
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O12 .8610 .6770 .6465 .0079 |
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O21 .1142 .0097 .3086 .0086 |
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O22 .1064 .4970 .8049 .0095 |
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O31 .1060 .7660 .0039 .0073 |
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O32 .0984 .7399 .4976 .0074 |
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|
| Download AMC data (View Text File)
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| |
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Omphacite |
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Mottana A, Rossi G, Kracher A, Kurat G |
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Tschermaks Mineralogische und Petrographische Mitteilungen 26 (1979) 187-201 |
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Violan revisited: Mn-bearing omphacite and diopside |
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Locality: manganese deposit of Praborna, St Marcel, Aosta Valley, Italy |
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_database_code_amcsd 0015676 |
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9.578 8.772 5.253 90 106.89 90 P2/n |
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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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Na2 .25 .5527 .25 .716 .85 .00356 .00235 .00520 0 .00051 0 |
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Ca2 .25 .5527 .25 .284 .85 .00356 .00235 .00520 0 .00051 0 |
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Ca22 .25 .9497 .75 .668 .73 .00324 .00143 .00438 0 -.00064 0 |
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Na22 .25 .9497 .75 .332 .73 .00324 .00143 .00438 0 -.00064 0 |
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Mg1 .25 .1583 .25 .936 .43 .00115 .00188 .00339 0 .00071 0 |
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Fe1 .25 .1583 .25 .064 .43 .00115 .00188 .00339 0 .00071 0 |
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Al11 .25 .3476 .75 .905 .44 .00157 .00154 .00316 0 .00063 0 |
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Fe11 .25 .3476 .75 .095 .44 .00157 .00154 .00316 0 .00063 0 |
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Si1 .5389 .3465 .2268 .39 .00139 .00142 .00305 -.00022 .00092 -.00010 |
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Si2 .5372 .1615 .7301 .44 .00147 .00180 .00275 .00002 .00071 .00006 |
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O11 .3635 .3372 .1234 .65 .00128 .00297 .00615 -.00022 .00105 -.00030 |
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O12 .3612 .1756 .6461 .61 .00139 .00248 .00611 .00007 .00109 .00039 |
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O21 .6134 .5085 .3084 .77 .00281 .00221 .0066 -.00067 .00101 -.00038 |
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O22 .6064 .9976 .8051 .78 .00320 .00201 .0065 .00034 .00134 .00045 |
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O31 .6052 .2655 .0032 .62 .00177 .00284 .00446 -.00047 .00127 -.00014 |
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O32 .5989 .2393 .4974 .62 .00185 .00279 .00404 -.00065 .00097 .00132 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
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