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Azurite |
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Belokoneva E L, Gubina Y K, Forsyth J B |
| |
Physics and Chemistry of Minerals 28 (2001) 498-507 |
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The charge density distribution and antiferromagnetic properties of |
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azurite Cu3[CO3]2(OH)2 |
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Note: O1 x-coordinate altered |
|
_database_code_amcsd 0008598 |
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5.011 5.850 10.353 90 92.41 90 P2_1/c |
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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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Cu1 0 0 0 .01101 .00793 .00875 -.00154 .00066 .00088 |
|
Cu2 -.2503 .9985 .4166 .00911 .00983 .00814 .00067 -.00128 -.00121 |
|
C .329 .300 .318 .0116 .0102 .0079 .0021 -.0002 .0006 |
|
O1 .0728 .811 .445 .0118 .0098 .01021 .0004 .0003 -.0012 |
|
O2 .104 .399 .331 .0152 .0175 .01052 .0073 .0002 -.0009 |
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O3 .450 .208 .417 .0151 .0174 .00888 .0062 .0000 .0028 |
|
O4 .431 .296 .207 .0144 .0173 .00857 .0043 .0019 .0030 |
|
H .180 .801 .369 .032 |
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| Download AMC data (View Text File)
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Dioptase |
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Belokoneva E L, Gubina Y K, Forsyth J B, Brown P J |
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Physics and Chemistry of Minerals 29 (2002) 430-438 |
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The charge-density distribution, its multipole refinement and the |
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antiferromagnetic structure of dioptase, Cu6[Si6O18].6H2O |
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_database_code_amcsd 0008642 |
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8.819 8.819 8.819 111.7 111.7 111.7 R-3 |
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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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Cu .05885 .46983 -.33953 .00936 .00403 .00383 .00327 .00272 .00212 |
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Si .08274 .21666 -.17614 .00306 .00380 .00417 .0015 .0014 .0018 |
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O1 .0263 -.0119 -.2636 .0064 .0047 .0099 .0036 .0037 .0038 |
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O2 -.0458 .2162 -.3635 .0059 .0066 .0062 .0032 .0025 .0045 |
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O3 .3225 .3744 -.0534 .0049 .0052 .0117 .0031 .0046 .0041 |
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O4 .6187 .7197 .3966 .0170 .0184 .0156 .0090 .0081 .0072 |
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H1 .5278 .7079 .4344 .06 |
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H2 .7546 .8019 .5168 .04 |
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| Download AMC data (View Text File)
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| |
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Datolite |
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Ivanov Y V, Belokoneva E L |
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Acta Crystallographica B63 (2007) 49-55 |
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Multipole refinement and electron density analysis in natural borosilicate |
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datolite using X-ray diffraction data |
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Locality: datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains |
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_database_code_amcsd 0009947 |
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9.646 7.620 4.839 90 90.14 90 P2_1/a |
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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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Ca .336100 .106130 .99161 .00639 .00589 .00680 .00647 -.00007 .00041 -.00047 |
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B .34077 .41057 .56786 .0054 .00482 .00566 .00583 -.00014 .00031 -.00006 |
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Si .084380 .26617 .46891 .00425 .00371 .00411 .00492 -.00028 .00006 .00032 |
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O1 .03739 .40109 .24048 .0074 .00735 .00702 .00792 -.00029 -.00136 .00287 |
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O2 .45730 .30115 .67017 .0063 .00488 .00751 .00637 .00201 .00101 .00095 |
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O3 .21047 .33474 .67514 .0063 .00451 .00832 .00601 -.00182 -.00005 .00027 |
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O4 .14598 .08787 .31499 .0070 .00888 .00427 .00798 .00083 .00233 .00022 |
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O5 .33680 .41344 .25851 .0073 .00700 .00978 .00509 -.00055 .00020 .00063 |
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H .584 .552 .829 .036 |
|
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| Download AMC data (View Text File)
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| |
|
Manganaxinite |
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Belokoneva E L, Pletnev P A, Spiridonov E M |
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Crystallography Reports 42 (1997) 934-937 |
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Crystal structure of low-manganese tinzenite (severginite) |
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Note: O2 position not included in the paper, so we deduced it from the reported bondlengths |
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Locality: Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia |
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_database_code_amcsd 0012353 |
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7.162 9.207 8.972 91.84 98.16 77.34 P-1 |
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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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Ca1 .74636 .34794 .39465 .825 .003654 .001580 .002092 -.000040 -.000366 .000219 |
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Mn1 .74636 .34794 .39465 .175 .003654 .001580 .002092 -.000040 -.000366 .000219 |
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Ca2 .18273 .10074 .08367 .825 .003863 .002076 .001997 -.000764 -.000895 .000470 |
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Mn2 .18273 .10074 .08367 .175 .003863 .002076 .001997 -.000764 -.000895 .000470 |
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Mn .76769 .59176 .11298 .85 .002401 .002974 .002219 -.000603 .000163 .000564 |
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Mg .76769 .59176 .11298 .1 .002401 .002974 .002219 -.000603 .000163 .000564 |
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Fe1 .05266 .80046 .25434 .12 .002923 .002045 .001870 -.000080 .000122 -.000251 |
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Al1 .05266 .80046 .25434 .88 .002923 .002045 .001870 -.000080 .000122 -.000251 |
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Al2 .35180 .93610 .42095 .92 .002662 .001797 .001743 -.000201 .000041 -.000313 |
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Fe2 .35180 .93610 .42095 .08 .002662 .001797 .001743 -.000201 .000041 -.000313 |
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Si1 .21046 .45001 .23341 .001722 .000929 .001014 -.000161 -.000122 -.000063 |
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Si2 .21906 .27451 .52291 .001201 .000867 .000919 -.000121 .000000 -.000094 |
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Si3 .69890 .25686 .01140 .001827 .001146 .000824 .000000 .000203 .000063 |
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Si4 .64166 .01895 .23042 .001253 .001208 .000856 -.000161 .000122 -.000125 |
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B .4621 .63453 .28681 .001879 .001208 .001204 -.000161 .000285 .000000 |
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O1 .0528 .6028 .1908 .002401 .001053 .002060 .000080 -.000203 .000000 |
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O2 .2317 .3398 .0940 .004593 .001859 .001807 -.000563 .000447 -.000721 |
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O3 .4190 .4870 .31161 .002192 .001084 .002472 -.000523 -.000244 .000188 |
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O4 .1363 .3714 .3690 .003288 .003470 .002029 -.001166 -.000285 .001441 |
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O5 .0215 .2424 .5638 .001722 .002416 .001363 -.000523 .000244 .000000 |
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O6 .3260 .3801 .6449 .001670 .001363 .001997 -.000442 -.000122 -.000345 |
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O7 .3808 .1273 .4960 .001775 .001115 .001775 .000080 .000000 -.000439 |
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O8 .5345 .3434 .8772 .002610 .001952 .001014 .000161 .000244 .000125 |
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O9 .8761 .1557 .9333 .002140 .001549 .001300 .000000 .000488 .000063 |
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O10 .7680 .3685 .1382 .004071 .002262 .001775 -.000724 .000000 -.000721 |
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O11 .6047 .13452 .0873 .003967 .002478 .001775 -.000925 .000244 .001097 |
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O12 .4362 .9818 .2436 .001775 .002324 .001363 -.000483 .000122 -.000219 |
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O13 .7211 .0996 .3847 .002610 .001921 .001014 -.000684 .000163 -.000313 |
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O14 .7936 .8735 .1779 .001983 .001983 .001712 .000362 .000122 -.000470 |
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O15 .3255 .7463 .3544 .001670 .001239 .001458 -.000040 .000244 -.000439 |
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OH16 .0960 .9956 .3225 .001931 .001394 .001648 .000000 .000081 -.000219 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Axinite-(Mn) |
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Belokoneva E L, Pletnev P A, Spiridonov E M |
| |
Crystallography Reports 42 (1997) 934-937 |
|
Crystal structure of low-manganese tinzenite (severginite) |
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Note: O2 position not included in the paper, so we deduced it from the reported bondlengths |
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Locality: Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia |
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_database_code_amcsd 0012354 |
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7.162 9.207 8.972 91.84 98.16 77.34 P-1 |
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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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Ca1 .74636 .34794 .39465 .825 .003654 .001580 .002092 -.000040 -.000366 .000219 |
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Mn1 .74636 .34794 .39465 .175 .003654 .001580 .002092 -.000040 -.000366 .000219 |
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Ca2 .18273 .10074 .08367 .825 .003863 .002076 .001997 -.000764 -.000895 .000470 |
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Mn2 .18273 .10074 .08367 .175 .003863 .002076 .001997 -.000764 -.000895 .000470 |
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Mn .76769 .59176 .11298 .85 .002401 .002974 .002219 -.000603 .000163 .000564 |
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Mg .76769 .59176 .11298 .1 .002401 .002974 .002219 -.000603 .000163 .000564 |
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Fe1 .05266 .80046 .25434 .12 .002923 .002045 .001870 -.000080 .000122 -.000251 |
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Al1 .05266 .80046 .25434 .88 .002923 .002045 .001870 -.000080 .000122 -.000251 |
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Al2 .35180 .93610 .42095 .92 .002662 .001797 .001743 -.000201 .000041 -.000313 |
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Fe2 .35180 .93610 .42095 .08 .002662 .001797 .001743 -.000201 .000041 -.000313 |
|
Si1 .21046 .45001 .23341 .001722 .000929 .001014 -.000161 -.000122 -.000063 |
|
Si2 .21906 .27451 .52291 .001201 .000867 .000919 -.000121 .000000 -.000094 |
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Si3 .69890 .25686 .01140 .001827 .001146 .000824 .000000 .000203 .000063 |
|
Si4 .64166 .01895 .23042 .001253 .001208 .000856 -.000161 .000122 -.000125 |
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B .4621 .63453 .28681 .001879 .001208 .001204 -.000161 .000285 .000000 |
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O1 .0528 .6028 .1908 .002401 .001053 .002060 .000080 -.000203 .000000 |
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O2 .2317 .3398 .0940 .004593 .001859 .001807 -.000563 .000447 -.000721 |
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O3 .4190 .4870 .31161 .002192 .001084 .002472 -.000523 -.000244 .000188 |
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O4 .1363 .3714 .3690 .003288 .003470 .002029 -.001166 -.000285 .001441 |
|
O5 .0215 .2424 .5638 .001722 .002416 .001363 -.000523 .000244 .000000 |
|
O6 .3260 .3801 .6449 .001670 .001363 .001997 -.000442 -.000122 -.000345 |
|
O7 .3808 .1273 .4960 .001775 .001115 .001775 .000080 .000000 -.000439 |
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O8 .5345 .3434 .8772 .002610 .001952 .001014 .000161 .000244 .000125 |
|
O9 .8761 .1557 .9333 .002140 .001549 .001300 .000000 .000488 .000063 |
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O10 .7680 .3685 .1382 .004071 .002262 .001775 -.000724 .000000 -.000721 |
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O11 .6047 .13452 .0873 .003967 .002478 .001775 -.000925 .000244 .001097 |
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O12 .4362 .9818 .2436 .001775 .002324 .001363 -.000483 .000122 -.000219 |
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O13 .7211 .0996 .3847 .002610 .001921 .001014 -.000684 .000163 -.000313 |
|
O14 .7936 .8735 .1779 .001983 .001983 .001712 .000362 .000122 -.000470 |
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O15 .3255 .7463 .3544 .001670 .001239 .001458 -.000040 .000244 -.000439 |
|
OH16 .0960 .9956 .3225 .001931 .001394 .001648 .000000 .000081 -.000219 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Tinzenite |
|
Belokoneva E L, Goryunova A N, Pletnev P A, Spiridonov E M |
| |
Crystallography Reports 46 (2001) 30-32 |
|
Crystal structure of high-manganese tinzenite from the Falotta deposit |
|
in Switzerland |
|
Locality: Falotta deposit, Switzerland |
|
_database_code_amcsd 0012369 |
|
7.154 9.126 8.949 91.88 98.80 77.05 P-1 |
|
atom x y z occ Biso |
|
Ca1 .74863 .34796 .39567 .925 .79 |
|
Mn1 .74863 .34796 .39567 .075 .79 |
|
Ca2 .18243 .09821 .08194 .495 .765 |
|
Mn2 .18243 .09821 .08194 .505 .765 |
|
Mn .76444 .59653 .10811 .88 .761 |
|
Mg .76444 .59653 .10811 .03 .761 |
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Fe2+ .76444 .59653 .10811 .09 .761 |
|
Al1 .0505 .80208 .25116 .90 .51 |
|
Fe3+1 .0505 .80208 .25116 .10 .51 |
|
Al2 .3501 .93754 .41979 .98 .50 |
|
Fe3+2 .3501 .93754 .41979 .02 .50 |
|
Si1 .2106 .44713 .23749 .48 |
|
Si2 .2196 .27535 .52642 .42 |
|
Si3 .7066 .25565 .01412 .49 |
|
Si4 .6376 .02065 .22794 .46 |
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B .4594 .6334 .2853 .46 |
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O1 .0589 .6029 .1860 .63 |
|
O2 .2296 .3288 .1040 .94 |
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O3 .4203 .4841 .3130 .67 |
|
O4 .1320 .3796 .3768 .89 |
|
O5 .0240 .2408 .5669 .66 |
|
O6 .3287 .3790 .6495 .58 |
|
O7 .3815 .1279 .4968 .57 |
|
O8 .5450 .3455 .8789 .60 |
|
O9 .8845 .1498 .9394 .68 |
|
O10 .7752 .3674 .1410 .84 |
|
O11 .6038 .1382 .0877 .94 |
|
O12 .4302 .9849 .2394 .73 |
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O13 .7202 .0981 .3841 .59 |
|
O14 .7883 .8733 .1729 .71 |
|
O15 .3235 .7468 .3533 .55 |
|
OH16 .0936 .9985 .3205 .63 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
La3Ga5SiO14 |
| |
Belokoneva E L, Stefanovich S Y, Pisarevskii Y V, Mosunov A V |
| |
Russian Journal of Inorganic Chemistry 45 (2000) 1642-1651 |
|
Refined structures of La3Ga5SiO14 and Pb3Ga2Ge4O14 and the crystal-chemical regularities |
|
in the structure and properties of compounds of the langasite family |
|
_database_code_amcsd 0015403 |
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8.176 8.176 5.108 90 90 120 P321 |
|
atom x y z occ Biso |
|
La .41874 0 0 675 |
|
Ga1 0 0 0 .95 |
|
Ga2 1/3 2/3 .4682 .5 .56 |
|
Si2 1/3 2/3 .4682 .5 .56 |
|
Ga3 .7653 0 .5 .73 |
|
O1 1/3 2/3 .803 1.4 |
|
O2 .4652 .3116 .684 1.6 |
|
O3 .2211 .0801 .237 1.7 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pb3Ga2Ge4O14 |
| |
Belokoneva E L, Stefanovich S Y, Pisarevskii Y V, Mosunov A V |
| |
Russian Journal of Inorganic Chemistry 45 (2000) 1642-1651 |
|
Refined structures of La3Ga5SiO14 and Pb3Ga2Ge4O14 and the crystal-chemical regularities |
|
in the structure and properties of compounds of the langasite family |
|
_database_code_amcsd 0015404 |
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8.417 8.417 5.014 90 90 120 P321 |
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atom x y z occ Biso |
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Pb .4050 0 0 1.33 |
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Ga1 0 0 0 .4 .55 |
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GeGa1 0 0 0 .6 .55 |
|
Ge1 1/3 2/3 .5142 .67 |
|
Ga2 .7586 0 .5 .533 .57 |
|
Ge2 .7586 0 .5 .467 .57 |
|
O1 1/3 2/3 .172 1.9 |
|
O2 .456 .288 .342 1.7 |
|
O3 .210 .088 .771 .9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Eskolaite |
|
Belokoneva E L, Shcherbakova Y K |
| |
Russian Journal of Inorganic Chemistry 48 (2003) 861-869 |
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Electron density in synthetic eskolaite Cr2O3 with a corundum structure |
|
and its relation to antiferromagnetic properties |
|
Locality: synthetic |
|
_database_code_amcsd 0017802 |
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4.953 4.953 13.578 90 90 120 R-3c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cr 0 0 .34745 .0025 .0025 .0023 .00125 0 0 |
|
O .69410 0 .25 .0040 .0040 .0041 .0020 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Nifontovite |
|
Simonov M A, Egorov-Tismenko Y K, Kazanskaya E V, Belokoneva E L, Belov N V |
| |
Soviet Physics Doklady 23 (1978) 159-161 |
|
The hydrogen bonds in the crystal structure of the niphontovite |
|
Ca2/B5O3(OH)6/2*2H2O |
|
_database_code_amcsd 0015605 |
|
13.119 13.445 9.526 90 90 118.40 B2/b |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 .25 .24378 .51 .000788 .000965 .001543 .000421 0 0 |
|
Ca2 .33830 .57045 .90893 .56 .001070 .000947 .001791 .000550 -.000091 -.000067 |
|
B1 .2606 .1680 .3402 .59 .001145 .000965 .001873 .000586 .000114 .000000 |
|
B2 .0916 .1577 .4734 .53 .000976 .000786 .001653 .000385 .000068 .000067 |
|
B3 .2428 .3430 .3488 .54 .001014 .000751 .001846 .000366 .000000 .000067 |
|
O1 .1782 .1193 .4581 .62 .001201 .000983 .002094 .000623 .000455 .000466 |
|
O2 .1384 .2770 .4367 .54 .000939 .000661 .002094 .000348 .000318 .000111 |
|
O3 .3050 .4586 .4095 .72 .001521 .000661 .002369 .000256 -.000136 -.000111 |
|
O4 .0107 .4054 .3771 .74 .001445 .000929 .002507 .000476 .000637 .000178 |
|
O5 .3180 .2910 .3440 .59 .000864 .000786 .002479 .000403 .000250 .000155 |
|
O6 .3435 .1230 .3425 .82 .001690 .001734 .002755 .001319 .000045 .000111 |
|
O7 .4595 .3663 .1156 .74 .001164 .001555 .001625 .000476 -.000296 -.000244 |
|
O8 .2037 .1187 .2046 1.00 .002027 .002413 .002039 .001392 -.000500 -.000999 |
|
O9 .0186 .1396 .0460 1.22 .001915 .002020 .003857 .000623 .000660 -.000599 |
|
O10 .1994 .3514 .2061 .72 .001352 .001626 .001625 .000788 .000000 .000155 |
|
H1 .813 .006 .141 6.6 |
|
H2 .977 .029 .376 8.2 |
|
H3 .415 .172 .405 9.8 |
|
H4 .596 .171 .197 5.9 |
|
H5 .142 .130 .161 9.1 |
|
H6 .554 .157 .471 5.7 |
|
H7 .964 .075 .032 4.2 |
|
H8 .766 .150 .136 8.8 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Clinokurchatovite |
|
Simonov M A, Egorov-Tismenko Y K, Yamnova M A, Belokoneva E L, Belov N V |
| |
Soviet Physics Doklady 25 (1980) 1125-1128 |
|
Crystal structure of natural monoclinic kurchatovite |
|
Ca2(Mg0.86Fe0.14)(Mg0.92Fe0.08)[B2O5]2 |
|
_database_code_amcsd 0015608 |
|
12.45 5.514 11.145 90 90 104.13 P2_1/b |
|
atom x y z occ Biso |
|
Ca1 .58981 .93362 .37295 .6 |
|
Ca2 .09302 .46114 .38168 .63 |
|
Mg1 .26278 .5108 .12778 .86 .31 |
|
Fe1 .26278 .5108 .12778 .14 .31 |
|
Mg2 .76430 .0096 .12796 .92 .28 |
|
Fe2 .76430 .0096 .12796 .08 .28 |
|
B1 .8272 .0384 .3833 .58 |
|
B2 .3263 .5284 .3758 .6 |
|
B3 .9913 .3647 .1243 .63 |
|
B4 .4892 .8412 .1199 .6 |
|
O1 .4422 .5513 .3721 .75 |
|
O2 .9433 .0723 .3902 .71 |
|
O3 .4307 .6151 .0817 .68 |
|
O4 .0953 .4133 .1696 .76 |
|
O5 .9338 .1314 .0932 .69 |
|
O6 .7750 .1730 .4555 .73 |
|
O7 .7690 .8664 .3047 .68 |
|
O8 .2822 .6744 .3023 .67 |
|
O9 .2605 .3580 .4503 .69 |
|
O10 .5956 .8817 .1592 .74 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Stillwellite-(La) |
| |
Belokoneva E L, Shuvaeva V A, Antipin M Yu, Leonyuk N I |
| |
Zhurnal Neorganicheskoi Khimii 41 (1996) 1097-1101 |
|
Crystal structure of a high-temperature modification of LaBSiO5, |
|
a synthetic analog of stillwellite |
|
Note: T = 273 K |
|
Locality: Synthetic |
|
_database_code_amcsd 0018731 |
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6.838 6.838 6.773 90 90 120 P3_1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
La .59784 .00000 0 .37 .00249 .00178 .00250 .00092 .00000 .00000 |
|
B .111 .001 .000 .47 .00285 .00285 .00327 .00142 -.00062 -.00124 |
|
Si .5825 .0000 .499 .40 .00228 .00356 .00223 .00164 .00000 .00000 |
|
O1 .343 .191 .027 .58 .00285 .00213 .00436 .00000 .00124 -.00124 |
|
O2 .191 .343 .307 .54 .00213 .00285 .00381 .00000 .00124 -.00124 |
|
O3 .603 .466 .330 .69 .00285 .00712 .00327 .00213 -.00062 -.00062 |
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O4 .466 .603 .002 .69 .00712 .00285 .00327 .00213 .00000 .00062 |
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O5 .000 .037 .833 1.87 .02281 .00784 .01090 .01140 -.01246 -.00623 |
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Stillwellite-(La) |
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Belokoneva E L, Shuvaeva V A, Antipin M Yu, Leonyuk N I |
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Zhurnal Neorganicheskoi Khimii 41 (1996) 1097-1101 |
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Crystal structure of a high-temperature modification of LaBSiO5, |
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a synthetic analog of stillwellite |
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Note: T = 473 K |
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Locality: Synthetic |
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_database_code_amcsd 0018732 |
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6.827 6.827 6.779 90 90 120 P3_121 |
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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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La .5988 0 .3333 .009 .009 .007 .010 .003 .000 .000 |
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Si .5826 0 .8333 .008 .008 .009 .009 .005 .000 -.001 |
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B .109 0 .3333 .009 .009 .010 .009 .005 -.001 -.001 |
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O1 .8497 .6564 .0282 .011 .013 .008 .017 .008 -.007 -.002 |
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O2 .8654 .3961 .3292 .018 .021 .012 .012 .000 .000 .002 |
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O3 .037 0 .8333 .031 .022 .061 .024 .031 .015 .031 |
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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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