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Boracite |
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Sueno S, Clark J R, Papike J J, Konnert J A |
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American Mineralogist 58 (1973) 691-697 |
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Crystal-structure refinement of cubic boracite |
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T = 400 C |
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12.0986 12.0986 12.0986 90 90 90 F-43c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 .25 .25 .0111 .0015 .0015 0 0 0 |
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B1 .25 0 0 .0007 .0011 .0011 0 0 0 |
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B2 .0808 .0808 .0808 .0019 .0019 .0019 .0010 .0010 .0010 |
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O1 0 0 0 .0018 .0018 .0018 0 0 0 |
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O2 .0987 .0214 .1821 .0011 .0016 .0011 .0005 .0003 .0004 |
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Cl .25 .25 .25 .0054 .0054 .0054 0 0 0 |
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Boracite |
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Dowty E, Clark J R |
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Zeitschrift fur Kristallographie 138 (1973) 64-99 |
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Crystal-structure refinements for orthorhombic boracite, |
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Mg3B7O13Cl, and a trigonal, iron-rich analogue |
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Locality: Solvayshall, Roschwitz, Germany |
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Note: [.25 .25 0] added to all atoms to move origin to screw axis |
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8.5496 8.5496 12.0910 90 90 90 Pca2_1 |
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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) |
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Mg1 .2417 .7488 .4770 .59 .0015 .0013 .0016 -.00005 .00006 -.0002 |
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Mg2 .4851 .9704 .2537 .62 .0023 .0021 .0010 .0009 .00003 -.0002 |
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Mg3 .4850 .5284 .2514 .59 .0024 .0021 .0008 -.0009 .0002 -.0001 |
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B11 .4982 .9983 .5018 .26 .0012 .0007 .0004 .0004 -.0004 -.0003 |
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B12 .2560 .2487 .2488 .43 .0012 .0012 .0010 -.0003 -.0004 .0003 |
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B13 .4981 .5023 .5016 .46 .0017 .0013 .0011 .0000 .0001 .0002 |
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B21 .2523 .4037 .4202 .46 .0011 .0007 .0015 .0002 .0001 .0007 |
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B22 .2535 .0964 .4224 .50 .0022 .0013 .0000 .0000 -.0003 .0005 |
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B23 .4053 .2499 .5735 .50 .0014 .0013 .0002 .0007 .0001 -.0005 |
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B3 .5472 .7500 .6012 .51 .0021 .0012 .0010 .0001 -.0005 .0001 |
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O1 .2673 .2493 .4914 .40 .0015 .0008 .0009 .0004 -.0003 -.0002 |
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O21 .3324 .9718 .4794 .34 .0007 .0013 .0007 -.0002 -.0002 -.0002 |
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O22 .4106 .4607 .4019 .39 .0015 .0018 .0004 -.0003 .0003 .0002 |
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O23 .3289 .1253 .3156 .41 .0013 .0014 .0008 .0002 .0000 .0002 |
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O24 .1643 .5201 .4813 .41 .0013 .0011 .0009 -.0001 -.0001 -.0003 |
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O25 .0896 .0572 .4059 .44 .0008 .0013 .0012 -.0004 .0000 .0001 |
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O26 .1770 .3653 .3172 .50 .0017 .0015 .0010 .0005 -.0002 -.0002 |
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O27 .3830 .3301 .1865 .38 .0018 .0014 .0004 -.0005 .0003 -.0003 |
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O28 .5385 .9113 .6066 .52 .0019 .0006 .0014 .0003 .0000 .0002 |
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O29 .5337 .1629 .5226 .29 .0017 .0008 .0002 -.0001 .0001 -.0003 |
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O210 .3609 .1743 .6764 .33 .0016 .0010 .0004 .0004 .0000 .0001 |
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O211 .4504 .4097 .5965 .35 .0016 .0011 .0005 -.0001 -.0001 .0000 |
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O212 .4575 .6706 .5261 .45 .0017 .0010 .0009 .0000 -.0004 -.0001 |
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Cl .2741 .7494 .2618 .92 .0035 .0028 .0016 .00006 .00008 -.00006 |
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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
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