Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: HRPXRD, T = 25 C
_database_code_amcsd 0006167
10.60791 10.60791 5.88603 90 90 120 P6_3/m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 1/3 2/3 .25 .0094 .0114 .0114 .0051 .0057 0 0
Ca2 .1332 .8323 .25 .0081 .0132 .0108 .0053 .0093 0 0
B .2180 .7629 .75 .0047 .014 .0032 .0026 .0064 0 0
Mn 0 .5 0 .0060 .0053 .0046 .0054 .0002 -.0024 .0028
C 0 0 .0772 .5 .0392 .046 .046 .025 .0229 0 0
O1 .0932 .4735 .25 .0094 .0212 .0036 .0017 .0004 0 0
O2 .3211 .9191 .75 .0138 .0201 .0230 .0157 .0254 0 0
O3 .3037 .4704 .5399 .0171 .0104 .0309 .0055 .0123 -.0015 -.0009
OC .0531 .9044 .5745 .5 .0557 .0017 .0484 .0466 -.0296 -.0130 .0385
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 25 C
_database_code_amcsd 0006168
10.60074 10.60074 5.88402 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0105
Ca2 .1319 .8316 .25 .0105
B .2170 .7725 .75 .0024
Mn 0 .5 0 .0020
C 0 0 .0630 .5 .0024
O1 .0919 .4734 .25 .0231
O2 .3198 .9194 .75 .0231
O3 .3085 .4758 .5395 .0231
OC .0587 .9152 .5705 .5 .0231
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 59 C
_database_code_amcsd 0006169
10.60643 10.60643 5.88761 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0119
Ca2 .1320 .8317 .25 .0119
B .2166 .7717 .75 .0036
Mn 0 .5 0 .0030
C 0 0 .0601 .5 .0036
O1 .0923 .4738 .25 .0239
O2 .3200 .9195 .75 .0239
O3 .3082 .4755 .5398 .0239
OC .0590 .9155 .5706 .5 .0239
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 93 C
_database_code_amcsd 0006170
10.61129 10.61129 5.89062 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0133
Ca2 .1323 .8319 .25 .0133
B .2169 .7728 .75 .0037
Mn 0 .5 0 .0037
C 0 0 .0610 .5 .0037
O1 .0921 .4738 .25 .0255
O2 .3198 .9196 .75 .0255
O3 .3083 .4755 .5401 .0255
OC .0589 .9153 .5697 .5 .0255
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 145 C
_database_code_amcsd 0006171
10.61864 10.61864 5.89528 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0148
Ca2 .1323 .8319 .25 .0148
B .2164 .7720 .75 .0043
Mn 0 .5 0 .0046
C 0 0 .0587 .5 .0043
O1 .0926 .4743 .25 .0270
O2 .3199 .9196 .75 .0270
O3 .3081 .4753 .5400 .0270
OC .0591 .9156 .5692 .5 .0270
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 196 C
_database_code_amcsd 0006172
10.62601 10.62601 5.90008 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0158
Ca2 .1325 .8322 .25 .0158
B .2178 .7740 .75 .0057
Mn 0 .5 0 .0049
C 0 0 .0565 .5 .0057
O1 .0926 .4744 .25 .0288
O2 .3198 .9196 .75 .0288
O3 .3083 .4753 .5406 .0288
OC .0593 .9152 .5680 .5 .0288
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 247 C
_database_code_amcsd 0006173
10.63402 10.63402 5.90520 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0183
Ca2 .1330 .8323 .25 .0183
B .2161 .7728 .75 .0068
Mn 0 .5 0 .0064
C 0 0 .0581 .5 .0068
O1 .0927 .4747 .25 .0304
O2 .31890 .9191 .75 .0304
O3 .3079 .4749 .5409 .0304
OC .0591 .9160 .5669 .5 .0304
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 298 C
_database_code_amcsd 0006174
10.64342 10.64342 5.91056 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0199
Ca2 .1332 .8323 .25 .0199
B .2167 .7741 .75 .0097
Mn 0 .5 0 .0073
C 0 0 .0549 .5 .0097
O1 .0928 .4753 .25 .0318
O2 .3188 .9193 .75 .0318
O3 .3078 .4747 .5413 .0318
OC .0591 .9159 .5661 .5 .0318
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 350 C
_database_code_amcsd 0006175
10.65448 10.65448 5.91703 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0221
Ca2 .13372 .83245 .25 .0221
B .2170 .7746 .75 .0113
Mn 0 .5 0 .0086
C 0 0 .0522 .5 .0113
O1 .09273 .4756 .25 .0342
O2 .31846 .9195 .75 .0342
O3 .30799 .4747 .5417 .0342
OC .05851 .9157 .5642 .5 .0342
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 384 C
_database_code_amcsd 0006176
10.65998 10.65998 5.92041 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0224
Ca2 .1339 .8326 .25 .0224
B .2175 .7751 .75 .0102
Mn 0 .5 0 .0088
C 0 0 .0518 .5 .0102
O1 .0928 .4759 .25 .0351
O2 .3186 .9196 .75 .0351
O3 .3079 .4746 .5419 .0351
OC .0586 .9152 .5620 .5 .0351
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 401 C
_database_code_amcsd 0006177
10.66317 10.66317 5.92221 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0231
Ca2 .1341 .8326 .25 .0231
B .2171 .7750 .75 .0101
Mn 0 .5 0 .0092
C 0 0 .0518 .5 .0101
O1 .0925 .4758 .25 .0362
O2 .3185 .9195 .75 .0362
O3 .3079 .4744 .5419 .0362
OC .0582 .9154 .5608 .5 .0362
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 452 C
_database_code_amcsd 0006178
10.67026 10.67026 5.92616 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0249
Ca2 .1343 .8328 .25 .0249
B .2179 .7758 .75 .0127
Mn 0 .5 0 .0103
C 0 0 .0493 .5 .0127
O1 .0925 .4759 .25 .0378
O2 .3183 .9193 .75 .0378
O3 .3075 .4738 .5423 .0378
OC .0582 .9153 .5583 .5 .0378
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Gaudefroyite
Antao S M, Hassan I
The Canadian Mineralogist 46 (2008) 183-193
Gaudefroyite, Ca8Mn3+6[(BO3)6(CO3)2O6]: high-temperature crystal structure
Locality: Wessels mine, Kalahari manganese field, South Africa
Sample: T = 486 C
_database_code_amcsd 0006179
10.67467 10.67467 5.92984 90 90 120 P6_3/m
atom x y z occ Uiso
Ca1 1/3 2/3 .25 .0263
Ca2 .1345 .8328 .25 .0263
B .2190 .7789 .75 .0183
Mn 0 .5 0 .0117
C 0 0 .050 .5 .0183
O1 .0919 .4752 .25 .0397
O2 .3191 .9189 .75 .0397
O3 .3068 .4731 .5422 .0397
OC .0608 .9165 .5534 .5 .0397
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Gaudefroyite
Hoffmann C, Armbruster T, Kunz M
European Journal of Mineralogy 9 (1997) 7-19
Structure refinement of (001) disordered gaudefroyite Ca4Mn3[(BO3)3(CO3)O3]:
Jahn-Teller-distortion in edge-sharing chains of MnO6 octahedra
_database_code_amcsd 0006635
10.589 10.589 5.891 90 90 120 P6_3/m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 1/3 2/3 1/4 .0072 .0056 .0056 .0104 .0028 .0 .0
Ca2 .13169 .83212 1/4 .0081 .0074 .0070 .0097 .0034 .0 .0
Mn 0 1/2 0 .0046 .0042 .0046 .0041 .0016 -.00078 .00026
B .2179 .7685 3/4 .0062 .0045 .0058 .0084 .0027 .0 .0
C 0 0 .0699 .5 .0088 .009 .009 .008 .0046 .0 .0
O1 .0926 .4727 1/4 .0057 .0053 .0084 .0046 .0044 .0 .0
O2 .3169 .9160 3/4 .0097 .0099 .0059 .0114 .0026 .0 .0
O3 .3030 .4722 .5439 .0083 .0067 .0129 .0064 .0056 .0002 .0001
O4 .0534 .9134 .5738 .5 .0129 .017 .0140 .013 .0113 .0022 -.0001
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