American Mineralogist Crystal Structure Database

10 matching records for this search.

Braunite
Download hom/braunite.pdf
de Villiers J P R
Download am/vol65/AM65_756.pdf
American Mineralogist 65 (1980) 756-765
The crystal structure of braunite II and its relation to bixbyite and braunite
Locality: Wessels mine, near Hotazel, South Africa
_database_code_amcsd 0000788
9.431 9.431 37.774 90 90 90 *I4_1/acd
0 -.25 .125
atom      x     y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca        0   .25    .125     0.0044 0.0044 0.0055 -.0003      0      0
Mn1       0   .25 -.00918 .83 0.0074 0.0103 0.0063 0.0029      0      0
Fe1       0   .25 -.00918 .17 0.0074 0.0103 0.0063 0.0029      0      0
Mn2   .2097     0     .25 .83 0.0063 0.0094 0.0074      0      0 0.0025
Fe2   .2097     0     .25 .17 0.0063 0.0094 0.0074      0      0 0.0025
Mn3   .2408 .4908    .125 .83 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005
Fe3   .2408 .4908    .125 .17 0.0073 0.0073 0.0063 0.0001 -.0005 0.0005
Mn4   .0312 .0006  .06290 .83 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017
Fe4   .0312 .0006  .06290 .17 0.0057 0.0069 0.0077 0.0007 0.0005 -.0017
Mn5  -.0096 .0044  .18772 .83 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002
Fe5  -.0096 .0044  .18772 .17 0.0046 0.0060 0.0062 -.0006 -.0002 -.0002
Si        0   .25    .375     0.0049 0.0049 0.0057      0      0      0
O1    .1197 .1715   .0256     0.0108 0.0106 0.0067 0.0030 -.0011 0.0008
O2    .3314 .4010   .0311     0.0071 0.0076 0.0066 -.0007 0.0012 0.0013
O3    .3982 .1227   .0412     0.0037 0.0097 0.0112 -.0007 0.0019 0.0044
O4    .1178 .4071   .0897     0.0057 0.0057 0.0061 -.0013 -.0022 0.0028
O5    .1701 .1121   .0909     0.0067 0.0083 0.0052 0.0006 -.0012 0.0021
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
Download am/vol60/AM60_1098.pdf
American Mineralogist 60 (1975) 1098-1104
The crystal structure of braunite with reference to its solid-solution behavior
_database_code_amcsd 0000484
9.432 9.432 18.703 90 90 90 *I4_1/acd
0 -.25 .125
atom      x     y     z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mn1       0   .25  .125 .86  .0124  .0124  .0076 -.0063      0      0
Mg1       0   .25  .125 .13  .0124  .0124  .0076 -.0063      0      0
Ca1       0   .25  .125 .01  .0124  .0124  .0076 -.0063      0      0
Mn2       0     0     0 .97  .0055  .0064  .0048 -.0017 -.0008  .0001
Fe1       0     0     0 .03  .0055  .0064  .0048 -.0017 -.0008  .0001
Mn3  .03365     0   .25 .97  .0052  .0061  .0057      0      0  .0010
Fe2  .03365     0   .25 .03  .0052  .0061  .0057      0      0  .0010
Mn4  .23250 .4825  .125 .97  .0059  .0059  .0047 -.0006  .0004 -.0004
Fe3  .23250 .4825  .125 .03  .0059  .0059  .0047 -.0006  .0004 -.0004
Si        0   .25  .375      .0052  .0052  .0052      0      0      0
O1    .1494 .3549 .0544      .0113  .0082  .0076 -.0008  .0006 -.0013
O2    .1451 .0730 .0568      .0090  .0074  .0066 -.0009 -.0007  .0007
O3    .4219 .1340 .0747      .0104  .0089  .0081  .0006 -.0011 -.0014
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Braunite
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Moore P B, Araki T
Download am/vol61/AM61_1226.pdf
American Mineralogist 61 (1976) 1226-1240
Braunite: its structure and relationship to bixbyite, and some insights on the
genealogy of fluorite derivative structures
_database_code_amcsd 0000543
9.408 9.408 18.668 90 90 90 *I4_1/acd
0 -.25 .125
atom     x     y     z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mn1      0   .25  .125 .00350 .00350 .00040 -.00240       0       0
Mn2      0     0     0 .00149 .00176 .00038 -.00033 -.00014  .00003
Mn3    .25 .2157     0 .00170 .00137 .00041       0  .00012       0
Mn4  .2318 .4818  .125 .00155 .00155 .00038 -.00017 -.00002  .00002
Si       0   .25  .375 .00130 .00130 .00048       0       0       0
O1   .1487 .8537 .9453 .00238 .00188 .00055  .00017 -.00005 -.00002
O2   .1457 .0734 .0569 .00155 .00146 .00058 -.00023 -.00080  .00031
O3   .0787 .1347 .9250 .00226 .00155 .00067  .00007 -.00023  .00006
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Braunite
Download hom/braunite.pdf
Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample in air: P = 0.0001 GPa
_database_code_amcsd 0008123
9.4264 9.4264 18.6962 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.09 .00316 .00316 .00074 -.00115       0      0
Mn2       0      0      0  .79 .00213 .00220 .00059 -.00030 -.00011 .00005
Mn3     1/4 .21663      0  .79 .00211 .00206 .00063       0  .00008      0
Mn4  .23282 .48282    1/8  .77 .00207 .00207 .00059 -.00011  .00003 .00003
Si        0    1/4    3/8  .70 .00170 .00170 .00063       0       0      0
O1   .15074 .85526 .94565  .99 .00264 .00249 .00081 -.00018 -.00005 .00020
O2   .14441 .07326 .05673  .97 .00261 .00283 .00070 -.00021 -.00012 .00005
O3   .07780 .13403 .92521 1.03 .00244 .00320 .00077  .00027 -.00003 .00018
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Braunite
Download hom/braunite.pdf
Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample in Diamond Anvil Cell without pressure medium: P = 0.0001 GPa
_database_code_amcsd 0008124
9.4266 9.4266 18.6952 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.16 .00354 .00354 .00069 -.00145       0      0
Mn2       0      0      0  .84 .00219 .00253 .00060 -.00024 -.00006 .00005
Mn3     1/4 .21626      0  .83 .00229 .00252 .00057       0  .00015      0
Mn4  .23261 .48261    1/8  .80 .00227 .00227 .00056 -.00027  .00004 .00004
Si        0    1/4    3/8  .83 .00212 .00212 .00070       0       0      0
O1   .14972 .85504 .94605 1.08
O2   .14524 .07341 .05680 1.02
O3   .07798 .13404 .92544 1.00
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Braunite
Download hom/braunite.pdf
Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 1.38 GPa
_database_code_amcsd 0008125
9.4007 9.4007 18.6574 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mn1       0    1/4    1/8 1.16 .00370 .00370 .00079 -.00098       0       0
Mn2       0      0      0  .87 .00263 .00234 .00062 -.00038 -.00007 -.00002
Mn3     1/4 .21611      0  .81 .00214 .00244 .00057       0  .00001       0
Mn4  .23242 .48242    1/8  .81 .00234 .00234 .00056 -.00015  .00005  .00005
Si        0    1/4    3/8  .82 .00225 .00225 .00062       0       0       0
O1   .14963 .85538 .94580 1.06
O2   .14506 .07319 .05720  .96
O3   .07862 .13392 .92569  .94
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Braunite
Download hom/braunite.pdf
Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 2.66 GPa
_database_code_amcsd 0008126
9.3786 9.3786 18.6234 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.18 .00352 .00352 .00077 -.00101      0      0
Mn2       0      0      0  .90 .00241 .00255 .00069 -.00043 .00009 .00004
Mn3     1/4 .21589      0  .87 .00237 .00228 .00071       0 .00012      0
Mn4  .23263 .48263    1/8  .84 .00226 .00226 .00066 -.00016 .00016 .00016
Si        0    1/4    3/8  .94 .00251 .00251 .00077       0      0      0
O1   .14971 .85484 .94579  .92
O2   .14422 .07201 .05673 1.04
O3   .07885 .13328 .92554 1.10
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Braunite
Download hom/braunite.pdf
Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 4.51 GPa
_database_code_amcsd 0008127
9.3480 9.3480 18.5739 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.24 .00366 .00366 .00083 -.00032      0      0
Mn2       0      0      0  .86 .00272 .00221 .00061 -.00083 .00012 .00001
Mn3     1/4 .21626      0  .77 .00132 .00241 .00072       0 .00000      0
Mn4  .23269 .48269    1/8  .92 .00275 .00275 .00061  .00008 .00026 .00026
Si        0    1/4    3/8 1.06 .00313 .00313 .00072       0      0      0
O1   .14947 .85480 .94564  .76
O2   .14438 .07212 .05728 1.16
O3   .07936 .13283 .92549  .93
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Braunite
Download hom/braunite.pdf
Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 5.63 GPa
_database_code_amcsd 0008128
9.3309 9.3309 18.5455 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.20 .00322 .00322 .00094 -.00051       0      0
Mn2       0      0      0  .88 .00218 .00248 .00073 -.00065 -.00013 .00006
Mn3     1/4 .21645      0  .77 .00220 .00179 .00068       0  .00028      0
Mn4  .23277 .48277    1/8  .90 .00249 .00249 .00071 -.00003  .00004 .00004
Si        0    1/4    3/8  .94 .00240 .00240 .00083       0       0      0
O1   .15033 .85425 .94610  .95
O2   .14437 .07238 .05742  .93
O3   .08029 .13196 .92564  .98
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Braunite
Download hom/braunite.pdf
Miletich R, Allan D R, Angel R J
 
Physics and Chemistry of Minerals 25 (1998) 183-192
Structural control of polyhedral compression in synthetic braunite,
Mn2+Mn3+6O8SiO4
Sample: P = 7.69 GPa
_database_code_amcsd 0008129
9.2998 9.2998 18.4957 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3) B(2,3)
Mn1       0    1/4    1/8 1.14 .00354 .00354 .00072 -.00073       0      0
Mn2       0      0      0  .85 .00214 .00298 .00056 -.00043 -.00004 .00010
Mn3     1/4 .21651      0  .81 .00226 .00230 .00063       0  .00025      0
Mn4  .23225 .48225    1/8  .89 .00278 .00278 .00055  .00008  .00007 .00007
Si        0    1/4    3/8  .77 .00232 .00232 .00052       0       0      0
O1   .14978 .85459 .94608  .91
O2   .14455 .07296 .05744  .98
O3   .08100 .13172 .92504 1.21
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Total number of retrieved datasets: 10
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