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Braunite |
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de Villiers J P R |
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American Mineralogist 65 (1980) 756-765 |
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The crystal structure of braunite II and its relation to bixbyite and braunite |
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Locality: Wessels mine, near Hotazel, South Africa |
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_database_code_amcsd 0000788 |
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9.431 9.431 37.774 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 0 .25 .125 0.0044 0.0044 0.0055 -.0003 0 0 |
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Mn1 0 .25 -.00918 .83 0.0074 0.0103 0.0063 0.0029 0 0 |
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Fe1 0 .25 -.00918 .17 0.0074 0.0103 0.0063 0.0029 0 0 |
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Mn2 .2097 0 .25 .83 0.0063 0.0094 0.0074 0 0 0.0025 |
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Fe2 .2097 0 .25 .17 0.0063 0.0094 0.0074 0 0 0.0025 |
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Mn3 .2408 .4908 .125 .83 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005 |
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Fe3 .2408 .4908 .125 .17 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005 |
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Mn4 .0312 .0006 .06290 .83 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017 |
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Fe4 .0312 .0006 .06290 .17 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017 |
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Mn5 -.0096 .0044 .18772 .83 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002 |
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Fe5 -.0096 .0044 .18772 .17 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002 |
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Si 0 .25 .375 0.0049 0.0049 0.0057 0 0 0 |
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O1 .1197 .1715 .0256 0.0108 0.0106 0.0067 0.0030 -.0011 0.0008 |
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O2 .3314 .4010 .0311 0.0071 0.0076 0.0066 -.0007 0.0012 0.0013 |
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O3 .3982 .1227 .0412 0.0037 0.0097 0.0112 -.0007 0.0019 0.0044 |
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O4 .1178 .4071 .0897 0.0057 0.0057 0.0061 -.0013 -.0022 0.0028 |
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O5 .1701 .1121 .0909 0.0067 0.0083 0.0052 0.0006 -.0012 0.0021 |
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O6 .3874 .3361 .1004 0.0077 0.0095 0.0064 0.0001 -.0003 -.0003 |
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Braunite |
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de Villiers J P R |
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American Mineralogist 60 (1975) 1098-1104 |
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The crystal structure of braunite with reference to its solid-solution behavior |
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_database_code_amcsd 0000484 |
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9.432 9.432 18.703 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn1 0 .25 .125 .86 .0124 .0124 .0076 -.0063 0 0 |
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Mg1 0 .25 .125 .13 .0124 .0124 .0076 -.0063 0 0 |
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Ca1 0 .25 .125 .01 .0124 .0124 .0076 -.0063 0 0 |
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Mn2 0 0 0 .97 .0055 .0064 .0048 -.0017 -.0008 .0001 |
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Fe1 0 0 0 .03 .0055 .0064 .0048 -.0017 -.0008 .0001 |
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Mn3 .03365 0 .25 .97 .0052 .0061 .0057 0 0 .0010 |
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Fe2 .03365 0 .25 .03 .0052 .0061 .0057 0 0 .0010 |
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Mn4 .23250 .4825 .125 .97 .0059 .0059 .0047 -.0006 .0004 -.0004 |
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Fe3 .23250 .4825 .125 .03 .0059 .0059 .0047 -.0006 .0004 -.0004 |
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Si 0 .25 .375 .0052 .0052 .0052 0 0 0 |
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O1 .1494 .3549 .0544 .0113 .0082 .0076 -.0008 .0006 -.0013 |
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O2 .1451 .0730 .0568 .0090 .0074 .0066 -.0009 -.0007 .0007 |
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O3 .4219 .1340 .0747 .0104 .0089 .0081 .0006 -.0011 -.0014 |
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Braunite |
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Moore P B, Araki T |
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American Mineralogist 61 (1976) 1226-1240 |
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Braunite: its structure and relationship to bixbyite, and some insights on the |
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genealogy of fluorite derivative structures |
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_database_code_amcsd 0000543 |
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9.408 9.408 18.668 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 .125 .00350 .00350 .00040 -.00240 0 0 |
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Mn2 0 0 0 .00149 .00176 .00038 -.00033 -.00014 .00003 |
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Mn3 .25 .2157 0 .00170 .00137 .00041 0 .00012 0 |
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Mn4 .2318 .4818 .125 .00155 .00155 .00038 -.00017 -.00002 .00002 |
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Si 0 .25 .375 .00130 .00130 .00048 0 0 0 |
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O1 .1487 .8537 .9453 .00238 .00188 .00055 .00017 -.00005 -.00002 |
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O2 .1457 .0734 .0569 .00155 .00146 .00058 -.00023 -.00080 .00031 |
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O3 .0787 .1347 .9250 .00226 .00155 .00067 .00007 -.00023 .00006 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Braunite |
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Miletich R, Allan D R, Angel R J |
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Physics and Chemistry of Minerals 25 (1998) 183-192 |
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Structural control of polyhedral compression in synthetic braunite, |
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Mn2+Mn3+6O8SiO4 |
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Sample in air: P = 0.0001 GPa |
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_database_code_amcsd 0008123 |
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9.4264 9.4264 18.6962 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 1/8 1.09 .00316 .00316 .00074 -.00115 0 0 |
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Mn2 0 0 0 .79 .00213 .00220 .00059 -.00030 -.00011 .00005 |
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Mn3 .25 .21663 0 .79 .00211 .00206 .00063 0 .00008 0 |
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Mn4 .23282 .48282 1/8 .77 .00207 .00207 .00059 -.00011 .00003 .00003 |
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Si 0 .25 3/8 .70 .00170 .00170 .00063 0 0 0 |
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O1 .15074 .85526 .94565 .99 .00264 .00249 .00081 -.00018 -.00005 .00020 |
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O2 .14441 .07326 .05673 .97 .00261 .00283 .00070 -.00021 -.00012 .00005 |
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O3 .07780 .13403 .92521 1.03 .00244 .00320 .00077 .00027 -.00003 .00018 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Braunite |
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Miletich R, Allan D R, Angel R J |
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Physics and Chemistry of Minerals 25 (1998) 183-192 |
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Structural control of polyhedral compression in synthetic braunite, |
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Mn2+Mn3+6O8SiO4 |
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Sample in Diamond Anvil Cell without pressure medium: P = 0.0001 GPa |
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_database_code_amcsd 0008124 |
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9.4266 9.4266 18.6952 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 1/8 1.16 .00354 .00354 .00069 -.00145 0 0 |
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Mn2 0 0 0 .84 .00219 .00253 .00060 -.00024 -.00006 .00005 |
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Mn3 .25 .21626 0 .83 .00229 .00252 .00057 0 .00015 0 |
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Mn4 .23261 .48261 1/8 .80 .00227 .00227 .00056 -.00027 .00004 .00004 |
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Si 0 .25 3/8 .83 .00212 .00212 .00070 0 0 0 |
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O1 .14972 .85504 .94605 1.08 |
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O2 .14524 .07341 .05680 1.02 |
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O3 .07798 .13404 .92544 1.00 |
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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) |
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Braunite |
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Miletich R, Allan D R, Angel R J |
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Physics and Chemistry of Minerals 25 (1998) 183-192 |
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Structural control of polyhedral compression in synthetic braunite, |
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Mn2+Mn3+6O8SiO4 |
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Sample: P = 1.38 GPa |
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_database_code_amcsd 0008125 |
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9.4007 9.4007 18.6574 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 1/8 1.16 .00370 .00370 .00079 -.00098 0 0 |
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Mn2 0 0 0 .87 .00263 .00234 .00062 -.00038 -.00007 -.00002 |
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Mn3 .25 .21611 0 .81 .00214 .00244 .00057 0 .00001 0 |
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Mn4 .23242 .48242 1/8 .81 .00234 .00234 .00056 -.00015 .00005 .00005 |
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Si 0 .25 3/8 .82 .00225 .00225 .00062 0 0 0 |
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O1 .14963 .85538 .94580 1.06 |
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O2 .14506 .07319 .05720 .96 |
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O3 .07862 .13392 .92569 .94 |
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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) |
| |
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Braunite |
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Miletich R, Allan D R, Angel R J |
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Physics and Chemistry of Minerals 25 (1998) 183-192 |
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Structural control of polyhedral compression in synthetic braunite, |
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Mn2+Mn3+6O8SiO4 |
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Sample: P = 2.66 GPa |
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_database_code_amcsd 0008126 |
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9.3786 9.3786 18.6234 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 1/8 1.18 .00352 .00352 .00077 -.00101 0 0 |
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Mn2 0 0 0 .90 .00241 .00255 .00069 -.00043 .00009 .00004 |
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Mn3 .25 .21589 0 .87 .00237 .00228 .00071 0 .00012 0 |
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Mn4 .23263 .48263 1/8 .84 .00226 .00226 .00066 -.00016 .00016 .00016 |
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Si 0 .25 3/8 .94 .00251 .00251 .00077 0 0 0 |
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O1 .14971 .85484 .94579 .92 |
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O2 .14422 .07201 .05673 1.04 |
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O3 .07885 .13328 .92554 1.10 |
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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) |
| |
|
Braunite |
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Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
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Structural control of polyhedral compression in synthetic braunite, |
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Mn2+Mn3+6O8SiO4 |
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Sample: P = 4.51 GPa |
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_database_code_amcsd 0008127 |
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9.3480 9.3480 18.5739 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 1/8 1.24 .00366 .00366 .00083 -.00032 0 0 |
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Mn2 0 0 0 .86 .00272 .00221 .00061 -.00083 .00012 .00001 |
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Mn3 .25 .21626 0 .77 .00132 .00241 .00072 0 .00000 0 |
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Mn4 .23269 .48269 1/8 .92 .00275 .00275 .00061 .00008 .00026 .00026 |
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Si 0 .25 3/8 1.06 .00313 .00313 .00072 0 0 0 |
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O1 .14947 .85480 .94564 .76 |
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O2 .14438 .07212 .05728 1.16 |
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O3 .07936 .13283 .92549 .93 |
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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) |
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
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Structural control of polyhedral compression in synthetic braunite, |
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Mn2+Mn3+6O8SiO4 |
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Sample: P = 5.63 GPa |
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_database_code_amcsd 0008128 |
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9.3309 9.3309 18.5455 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 1/8 1.20 .00322 .00322 .00094 -.00051 0 0 |
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Mn2 0 0 0 .88 .00218 .00248 .00073 -.00065 -.00013 .00006 |
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Mn3 .25 .21645 0 .77 .00220 .00179 .00068 0 .00028 0 |
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Mn4 .23277 .48277 1/8 .90 .00249 .00249 .00071 -.00003 .00004 .00004 |
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Si 0 .25 3/8 .94 .00240 .00240 .00083 0 0 0 |
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O1 .15033 .85425 .94610 .95 |
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O2 .14437 .07238 .05742 .93 |
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O3 .08029 .13196 .92564 .98 |
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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) |
| |
|
Braunite |
|
Miletich R, Allan D R, Angel R J |
| |
Physics and Chemistry of Minerals 25 (1998) 183-192 |
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Structural control of polyhedral compression in synthetic braunite, |
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Mn2+Mn3+6O8SiO4 |
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Sample: P = 7.69 GPa |
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_database_code_amcsd 0008129 |
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9.2998 9.2998 18.4957 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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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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Mn1 0 .25 1/8 1.14 .00354 .00354 .00072 -.00073 0 0 |
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Mn2 0 0 0 .85 .00214 .00298 .00056 -.00043 -.00004 .00010 |
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Mn3 .25 .21651 0 .81 .00226 .00230 .00063 0 .00025 0 |
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Mn4 .23225 .48225 1/8 .89 .00278 .00278 .00055 .00008 .00007 .00007 |
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Si 0 .25 3/8 .77 .00232 .00232 .00052 0 0 0 |
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O1 .14978 .85459 .94608 .91 |
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O2 .14455 .07296 .05744 .98 |
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O3 .08100 .13172 .92504 1.21 |
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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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