American Mineralogist Crystal Structure Database

44 matching records for this search.

(K.67Th.33)TiO3
 
Chakhmouradian A R, Mitchell R H
Download am/vol86/AM86_1076.pdf
American Mineralogist 86 (2001) 1076-1080
Crystal structure of novel high-pressure perovskite K2/3Th1/3TiO3,
a possible host for Th in the upper mantle
_database_code_amcsd 0002671
3.9007 3.9007 7.8099 90 90 90 P4/mmm
atom  x  y    z occ Biso
K1    0  0    0 .90  .60
Th1   0  0    0 .10  .60
K2    0  0   .5 .48  .60
Th2   0  0   .5 .52  .60
Ti   .5 .5 .249      1.0
O1   .5 .5    0       .6
O2   .5 .5   .5       .6
O3    0 .5 .267       .6
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View JMOL 3-D Structure (permalink)
 
Loparite-(Ce)
Download hom/loparitece.pdf
Mitchell R H, Burns P C, Chakhmouradian A R
Download cm/vol38/CM38_145.pdf
The Canadian Mineralogist 38 (2000) 145-152
The crystal structures of loparite-(Ce)
Sample: Loparite K
Locality: Khibina complex, Russia
_database_code_amcsd 0005639
5.5108 5.5084 7.7964 90 90 90 Pbnm
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na   -.0034  .5003    .25 .54 .0179
La   -.0034  .5003    .25 .09 .0179
Ce   -.0034  .5003    .25 .17 .0179
Pr   -.0034  .5003    .25 .01 .0179
Nd   -.0034  .5003    .25 .03 .0179
Ca   -.0034  .5003    .25 .09 .0179
Sr   -.0034  .5003    .25 .04 .0179
Ti        0      0      0 .76 .0117  .0097  .0142  .0112  .0019      0 -.0013
Nb        0      0      0 .23 .0117  .0097  .0142  .0112  .0019      0 -.0013
Ta        0      0      0 .01 .0117  .0097  .0142  .0112  .0019      0 -.0013
O1    .0508 -.0016    .25     .0344  .0242  .0622  .0166 -.0033      0      0
O2    .2428  .2510 -.0181     .0597  .0610  .0530  .0652 -.0435 -.0049  .0149
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Loparite-(Ce)
Download hom/loparitece.pdf
Mitchell R H, Burns P C, Chakhmouradian A R
Download cm/vol38/CM38_145.pdf
The Canadian Mineralogist 38 (2000) 145-152
The crystal structures of loparite-(Ce)
Sample: Loparite L
Locality: Lovozero complex, Russia
_database_code_amcsd 0005640
5.5022 5.5084 7.7767 90 90 90 I4/mcm
atom     x     y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na       0    .5 .25 .46 .0197  .0196  .0196  .0200      0      0      0
La       0    .5 .25 .09 .0197  .0196  .0196  .0200      0      0      0
Ce       0    .5 .25 .18 .0197  .0196  .0196  .0200      0      0      0
Pr       0    .5 .25 .02 .0197  .0196  .0196  .0200      0      0      0
Nd       0    .5 .25 .05 .0197  .0196  .0196  .0200      0      0      0
Ca       0    .5 .25 .13 .0197  .0196  .0196  .0200      0      0      0
Sr       0    .5 .25 .05 .0197  .0196  .0196  .0200      0      0      0
Ti       0     0   0 .87 .0122  .0127  .0127  .0113      0      0      0
Nb       0     0   0 .13 .0122  .0127  .0127  .0113      0      0      0
O1       0     0 .25     .0641  .0856  .0856  .0210      0      0      0
O2   .2828 .7828   0     .0438  .0261  .0261  .0792  .0053      0      0
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Loparite-(Ce)
Download hom/loparitece.pdf
Mitchell R H, Burns P C, Chakhmouradian A R
Download cm/vol38/CM38_145.pdf
The Canadian Mineralogist 38 (2000) 145-152
The crystal structures of loparite-(Ce)
Sample: Loparite BM
Locality: Bearpaw Mountains, Montana, USA
_database_code_amcsd 0005641
5.5076 5.5076 7.7767 90 90 90 I4/mcm
atom     x     y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na       0    .5 .25 .31 .0136  .0146  .0146  .0114      0      0      0
La       0    .5 .25 .10 .0136  .0146  .0146  .0114      0      0      0
Ce       0    .5 .25 .15 .0136  .0146  .0146  .0114      0      0      0
Nd       0    .5 .25 .03 .0136  .0146  .0146  .0114      0      0      0
Ca       0    .5 .25 .07 .0136  .0146  .0146  .0114      0      0      0
Sr       0    .5 .25 .30 .0136  .0146  .0146  .0114      0      0      0
Th       0    .5 .25 .01 .0136  .0146  .0146  .0114      0      0      0
Ti       0     0   0 .94 .0073  .0075  .0075  .0067      0      0      0
Nb       0     0   0 .05 .0073  .0075  .0075  .0067      0      0      0
O1       0     0 .25     .0404  .0554  .0554  .0106      0      0      0
O2   .2684 .7684   0     .0273  .0169  .0169  .0480  .0019      0      0
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Henrymeyerite
Download hom/henrymeyerite.pdf
Mitchell R H, Yakovenchuk V N, Chakhmouradian A R, Burns P C,
Pakhomovsky Y A
Download cm/vol38/CM38_617.pdf
The Canadian Mineralogist 38 (2000) 617-626
Henrymeyerite, a new hollandite-type Ba-Fe titanate from the
Kovdor Complex, Russia
Locality: Kovdor Complex, Russia
_database_code_amcsd 0005647
10.219 10.219 2.963 90 90 90 I4/m
atom      x      y  z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ba        0      0 .5 .86  .0290  .0290  .0310      0      0      0
Na        0      0 .5 .09  .0290  .0290  .0310      0      0      0
K         0      0 .5 .01  .0290  .0290  .0310      0      0      0
La        0      0 .5 .02  .0290  .0290  .0310      0      0      0
Ce        0      0 .5 .02  .0290  .0290  .0310      0      0      0
Ti   .34985 .16604  0 .86  .0090  .0121  .0060  .0021      0      0
Fe   .34985 .16604  0 .13  .0090  .0121  .0060  .0021      0      0
O1    .1558  .2037  0       .010   .015   .009   .000      0      0
O2    .5390  .1672  0       .010   .013   .013   .000      0      0
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Fluorcaphite
Download hom/fluorcaphite.pdf
Chakhmouradian A R, Hughes J M, Rakovan J F
Download cm/vol43/CM43_735.pdf
The Canadian Mineralogist 43 (2005) 735-746
Fluorcaphite, a second occurrence and detailed structural analysis:
Simultaneous accommodation of Ca, Sr, Na, LREE in the apatite atomic arrangement
Sample: Mt. Selsurt, Lovozero, Russia
_database_code_amcsd 0006014
9.4456 9.4456 6.9520 90 90 120 P6_3
atom      x       y      z  occ   Uiso
Ca1     2/3     1/3  .0000 .480  .0147
Sr1     2/3     1/3  .0000 .115  .0147
Na1     2/3     1/3  .0000 .290  .0147
Ce1     2/3     1/3  .0000 .110  .0147
La1     2/3     1/3  .0000 .005  .0147
Ca1'    2/3     1/3  .5013 .575  .0114
Na1'    2/3     1/3  .5013 .295  .0114
Ce1'    2/3     1/3  .5013 .110  .0114
Nd1'    2/3     1/3  .5013 .020  .0114
Sr2  .76156  .01185    .25 .492 .01133
Ca2  .76156  .01185    .25 .465 .01133
La2  .76156  .01185    .25 .043 .01133
P    .60116 -.36970  .2522      .00992
O1   .84353  .32851  .2549       .0167
O2   .41362 -.46562  .2537       .0197
O3    .6532  -.2591  .0736       .0206
O3'   .6651  -.2573  .4271       .0244
F         0       0   .248 .958  .0372
OH        0       0   .248 .042  .0372
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Fluorcaphite
Download hom/fluorcaphite.pdf
Chakhmouradian A R, Hughes J M, Rakovan J F
Download cm/vol43/CM43_735.pdf
The Canadian Mineralogist 43 (2005) 735-746
Fluorcaphite, a second occurrence and detailed structural analysis:
Simultaneous accommodation of Ca, Sr, Na, LREE in the apatite atomic arrangement
Sample: Mt. Koashva, Khibina complex, Kola Peninsula, northwestern Russia
_database_code_amcsd 0006015
9.4853 9.4853 6.9862 90 90 120 P6_3
atom      x       y      z  occ   Uiso
Ca1     2/3     1/3 -.0017 .585  .0148
Sr1     2/3     1/3 -.0017 .210  .0148
Na1     2/3     1/3 -.0017 .195  .0148
La1     2/3     1/3 -.0017 .010  .0148
Ca1'    2/3     1/3  .5013 .880  .0124
Ce1'    2/3     1/3  .5013 .065  .0124
Nd1'    2/3     1/3  .5013 .015  .0124
Pr1'    2/3     1/3  .5013 .040  .0124
Sr2  .76099  .01279    .25 .278 .01182
Ca2  .76099  .01279    .25 .610 .01182
La2  .76099  .01279    .25 .055 .01182
Ce2  .76099  .01279    .25 .040 .01182
Nd2  .76099  .01279    .25 .017 .01182
P    .60118 -.36967  .2522       .0102
O1    .8441   .3286  .2561       .0176
O2    .4143  -.4654  .2493       .0221
O3    .6518  -.2608  .0726        .020
O3'   .6665  -.2556  .4250        .030
F         0       0   .246 .749   .052
OH        0       0   .246 .251   .052
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Marianoite
 
Chakhmouradian A R, Mitchell R H, Burns P C, Mikhailova Y, Reguir E P
Download cm/vol46/CM46_1023.pdf
The Canadian Mineralogist 46 (2008) 1023-1032
Marianoite, a new member of the cuspidine group from the Prairie Lake
silicocarbonatite, Ontario
Note: ordering of elements in M1 and M2 could not be determined
Locality: Prairie Lake silicocarbonatite, Ontario, Canada
_database_code_amcsd 0019475
10.8459 10.2260 7.2727 90 109.332 90 P2_1
atom     x     y     z  occ  Uiso
Na1  .1306 .5813 .4467      .0135
Na2  .6243 .2359 .6912      .0145
Ca1  .3530 .3468 .8003      .0117
Ca2  .1316 .5790 .9463      .0138
Ca3  .6551 .8490 .7006      .0129
Ca4  .1537 .9684 .4478      .0154
NbM1 .3661 .7193 .8045 .485 .0067
ZrM1 .3661 .7193 .8045  .45 .0067
TiM1 .3661 .7193 .8045 .045 .0067
FeM1 .3661 .7193 .8045  .04 .0067
MgM1 .3661 .7193 .8045 .015 .0067
HfM1 .3661 .7193 .8045 .005 .0067
NbM2 .8413 .4574 .0535 .485 .0093
ZrM2 .8413 .4574 .0535  .45 .0093
TiM2 .8413 .4574 .0535 .045 .0093
FeM2 .8413 .4574 .0535  .04 .0093
MgM2 .8413 .4574 .0535 .015 .0093
HfM2 .8413 .4574 .0535 .005 .0093
Si1  .5721 .5315 .6359      .0083
Si2  .4204 .0399 .8038      .0088
Si3  .9345 .7792 .1238      .0084
Si4  .0597 .2809 .4365      .0105
O1   .4793 .4073 .6178      .0116
O2   .0104 .1383 .3495      .0170
O3   .5183 .6652 .6990      .0188
O4   .4949 .1653 .9178      .0138
O5   .4910 .9025 .8791      .0122
O6   .9724 .4038 .3210      .0164
O7   .7237 .5027 .7729      .0160
O8   .2671 .0427 .7912      .0151
O9   .2062 .3067 .4793      .0227
O10  .9603 .6298 .0741      .0148
O11  .0390 .8813 .0875      .0192
O12  .2540 .7829 .9537      .0157
O13  .0223 .2923 .6374      .0175
O14  .5878 .5622 .4213      .0220
O15  .7928 .8362 .0224      .0154
O16  .2853 .5593 .7754      .0137
O17  .2748 .7841 .5635      .0131
F    .2598 .5563 .2536      .0091
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Hibschite
Download hom/hibschite.pdf
Chakhmouradian A R, Cooper M A, Medici L, Hawthorne F C, Adar F
Download cm/vol46/CM46_1033.pdf
The Canadian Mineralogist 46 (2008) 1033-1042
Fluorine-rich hibschite from silicocarbonatite, Afrikanda Complex, Russia:
Crystal chemistry and conditions of crystallization
Locality: silicocarbonatite, Afrikanda Complex, Russia
_database_code_amcsd 0019474
12.037 12.037 12.037 90 90 90 Ia3d
atom     x     y      z occ  Uiso
Ca       0   .25   .125     .0164
AlY      0     0      0 .97 .0154
FeY      0     0      0 .03 .0154
SiZ   .375     0    .25 .68  .011
O    .0460 .1493 -.0359 .68  .020
OH   .0460 .1493 -.0359 .22  .020
F    .0460 .1493 -.0359 .10  .020
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Isolueshite
 
Krivovichev S V, Chakhmouradian A R, Mitchell R H, Filatov S K, Chukanov N V
 
European Journal of Mineralogy 12 (2000) 597-607
Crystal structure of isolueshite and its synthetic compositional analogue
Sample: isolueshite
_database_code_amcsd 0006836
3.909 3.909 3.909 90 90 90 Pm-3m
atom    x   y   z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na      0   0   0 .75 .0182  .0182  .0182  .0182      0      0      0
La      0   0   0 .19 .0182  .0182  .0182  .0182      0      0      0
Ca      0   0   0 .06 .0182  .0182  .0182  .0182      0      0      0
Nb    1/2 1/2 1/2  .5 .0134  .0134  .0134  .0134      0      0      0
Ti    1/2 1/2 1/2  .5 .0134  .0134  .0134  .0134      0      0      0
O    .579   0 1/2 .25  .029   .025   .012   .050      0      0      0
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Isolueshite
 
Krivovichev S V, Chakhmouradian A R, Mitchell R H, Filatov S K, Chukanov N V
 
European Journal of Mineralogy 12 (2000) 597-607
Crystal structure of isolueshite and its synthetic compositional analogue
Sample: synthetic (Na.75La.25)(Nb.5Ti.5)O3
_database_code_amcsd 0006837
7.7842 7.8033 7.7828 90 90 90 Cmcm
atom    x    y    z occ Biso
NaA1    0 .002  1/4 .75 1.47
LaA1    0 .002  1/4 .25 1.47
NaA2    0 .499  1/4 .75 1.47
LaA2    0 .499  1/4 .25 1.47
NbB   1/4  1/4    0  .5 1.42
TiB   1/4  1/4    0  .5 1.42
O1   .215    0    0      2.7
O2      0 .232 .005      1.7
O3   .298 .237  1/4       .6
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Loparite
 
Mitchell R H, Chakhmouradian A R
 
Physics and Chemistry of Minerals 26 (1999) 396-405
Solid solubility in the system NaLREETi2O6 - ThTi2O6
(LREE, light rare-earth elements): experimental and analytical data
_database_code_amcsd 0008220
5.4652 5.4652 7.7476 90 90 90 I4/mcm
atom    x    y   z occ Biso
Na      0   .5 .25 .45  .85
La      0   .5 .25 .34  .85
Th      0   .5 .25 .13  .85
Ti      0    0   0      .74
O1      0    0 .25      2.8
O2   .224 .724   0      1.7
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Thorutite
Download hom/thorutite.pdf
Mitchell R H, Chakhmouradian A R
 
Physics and Chemistry of Minerals 26 (1999) 396-405
Solid solubility in the system NaLREETi2O6 - ThTi2O6
(LREE, light rare-earth elements): experimental and analytical data
_database_code_amcsd 0008221
9.8140 3.8228 7.0313 90 118.82 90 C2/m
atom     x y     z Biso
Th       0 0     0  .81
Ti   .8236 0 .3948  .78
O1    .980 0  .315   .6
O2    .660 0  .115  1.6
O3    .283 0  .410  1.2
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Tausonite
Download hom/tausonite.pdf
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: synchrotron XRD data
_database_code_amcsd 0008445
5.49755 5.49755 7.78810 90 90 90 I4/mcm
atom     x     y   z occ Biso
SrA      0    .5 .25  .5  .28
NaA      0    .5 .25 .25  .28
LaA      0    .5 .25 .25  .28
Ti       0     0   0      .22
O1       0     0 .25      .26
O2   .2248 .7248   0      .26
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Tausonite
Download hom/tausonite.pdf
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.00
_database_code_amcsd 0008446
3.90528 3.90528 3.90528 90 90 90 Pm-3m
atom  x  y  z
SrA  .5 .5 .5
Ti    0  0  0
O    .5  0  0
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Tausonite
Download hom/tausonite.pdf
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.05
_database_code_amcsd 0008447
3.90427 3.90427 3.90427 90 90 90 Pm-3m
atom  x  y  z occ
SrA  .5 .5 .5 .90
NaA  .5 .5 .5 .05
LaA  .5 .5 .5 .05
Ti    0  0  0
O    .5  0  0
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Tausonite
Download hom/tausonite.pdf
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.10
_database_code_amcsd 0008448
3.90170 3.90170 3.90170 90 90 90 Pm-3m
atom  x  y  z occ
SrA  .5 .5 .5 .80
NaA  .5 .5 .5 .10
LaA  .5 .5 .5 .10
Ti    0  0  0
O    .5  0  0
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Tausonite
Download hom/tausonite.pdf
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.15
_database_code_amcsd 0008449
5.5116 5.5116 7.8036 90 90 90 I4/mcm
atom    x    y   z occ
SrA     0   .5 .25 .70
NaA     0   .5 .25 .15
LaA     0   .5 .25 .15
Ti      0    0   0
O1      0    0 .25
O2   .239 .739   0
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Tausonite
Download hom/tausonite.pdf
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.20
_database_code_amcsd 0008450
5.5073 5.5073 7.8018 90 90 90 I4/mcm
atom    x    y   z occ
SrA     0   .5 .25 .60
NaA     0   .5 .25 .20
LaA     0   .5 .25 .20
Ti      0    0   0
O1      0    0 .25
O2   .235 .735   0
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Tausonite
Download hom/tausonite.pdf
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.25
_database_code_amcsd 0008451
5.5016 5.5016 7.7976 90 90 90 I4/mcm
atom    x    y   z occ Biso
SrA     0   .5 .25  .5  .93
NaA     0   .5 .25 .25  .93
LaA     0   .5 .25 .25  .93
Ti      0    0   0      .84
O1      0    0 .25      2.2
O2   .233 .733   0       .6
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Loparite
 
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.30
_database_code_amcsd 0008452
5.5025 5.5025 7.7701 90 90 90 I4/mcm
atom    x    y   z occ
SrA     0   .5 .25 .40
NaA     0   .5 .25 .30
LaA     0   .5 .25 .30
Ti      0    0   0
O1      0    0 .25
O2   .229 .729   0
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Loparite
 
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.35
_database_code_amcsd 0008453
5.4912 5.4912 7.7839 90 90 90 I4/mcm
atom    x    y   z occ
SrA     0   .5 .25 .30
NaA     0   .5 .25 .35
LaA     0   .5 .25 .35
Ti      0    0   0
O1      0    0 .25
O2   .226 .726   0
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Loparite
 
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.40
_database_code_amcsd 0008454
5.4882 5.4882 13.442 90 90 120 R-3c
atom    x y   z occ Biso
SrA     0 0 .25 .20  .89
NaA     0 0 .25 .40  .89
LaA     0 0 .25 .40  .89
Ti      0 0   0      1.0
O    .533 0 .25      1.3
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Loparite
 
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.45
_database_code_amcsd 0008455
5.4855 5.4855 13.440 90 90 120 R-3c
atom    x y   z occ
SrA     0 0 .25 .10
NaA     0 0 .25 .45
LaA     0 0 .25 .45
Ti      0 0   0
O    .535 0 .25
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Loparite
 
Mitchell R H, Chakhmouradian A R, Woodward P M
 
Physics and Chemistry of Minerals 27 (2000) 583-589
Crystal chemistry of perovskite-type compounds in the
tausonite-loparite series, (Sr1-2xNaxLax)TiO3
Sample: x = 0.50
_database_code_amcsd 0008456
5.4820 5.4820 13.4104 90 90 120 R-3c
atom    x y   z occ
NaA     0 0 .25 .50
LaA     0 0 .25 .50
Ti      0 0   0
O    .539 0 .25
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Neighborite
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Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample studied by X-ray diffraction
_database_code_amcsd 0008540
5.3607 5.4873 7.6662 90 90 90 Pbnm
atom     x     y     z Biso
Na   .9895 .0441   1/4 1.89
Mg       0   1/2     0  .89
F1   .0897 .4722   1/4 1.17
F2   .7028 .2964 .0476 1.20
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Neighborite
Download hom/neighborite.pdf
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample studied by neutron diffraction
_database_code_amcsd 0008541
5.365 5.492 7.674 90 90 90 Pbnm
atom     x     y     z Biso
Na   .9896 .0452   1/4  1.6
Mg       0   1/2     0  .42
F1   .0872 .4741   1/4  .80
F2   .7030 .2953 .0464  .92
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Neighborite
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Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample studied by X-ray diffraction, x = .18
_database_code_amcsd 0008542
5.4486 5.5101 7.7623 90 90 90 Pbnm
atom     x     y     z occ Biso
Na   .9911 .0244   1/4 .82 2.09
K    .9911 .0244   1/4 .18 2.09
Mg       0   1/2     0      .94
F1   .0778 .4831   1/4      1.4
F2   .7084 .2876 .0290     1.62
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Neighborite
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Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample studied by neutron diffraction, x = .5
One of two alternative models
_database_code_amcsd 0008543
5.566 5.566 3.953 90 90 90 P4/mbm
atom     x     y   z occ Biso
Na       0   1/2 1/2  .5  1.1
K        0   1/2 1/2  .5  1.1
Mg       0     0   0      -.5
F1       0     0 1/2     1.97
F2   .2596 .7596   0     1.96
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Neighborite
Download hom/neighborite.pdf
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample studied by neutron diffraction, x = .5
One of two alternative models
_database_code_amcsd 0008544
3.9354 3.9354 3.9354 90 90 90 Pm3m
atom     x     y   z occ Biso
Na     1/2   1/2 1/2  .5  1.0
K      1/2   1/2 1/2  .5  1.0
Mg       0     0   0      -.6
F      1/2     0   0     2.05
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Na.44K.56MgF3
 
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample x = .56
_database_code_amcsd 0008545
3.9494 3.9492 3.9492 90 90 90 Pm3m
atom     x     y   z occ
Na     1/2   1/2 1/2 .44
K      1/2   1/2 1/2 .56
Mg       0     0   0
F      1/2     0   0
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Na.4K.6MgF3
 
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample x = .60
_database_code_amcsd 0008546
3.9545 3.9545 3.9545 90 90 90 Pm3m
atom     x     y   z occ
Na     1/2   1/2 1/2 .40
K      1/2   1/2 1/2 .60
Mg       0     0   0
F      1/2     0   0
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Na.33K.67MgF3
 
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample x = .67
_database_code_amcsd 0008547
3.9622 3.9622 3.9622 90 90 90 Pm3m
atom     x     y   z occ
Na     1/2   1/2 1/2 .33
K      1/2   1/2 1/2 .67
Mg       0     0   0
F      1/2     0   0
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Na.3K.7MgF3
 
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample x = .70
_database_code_amcsd 0008548
3.9659 3.9659 3.9659 90 90 90 Pm3m
atom     x     y   z occ
Na     1/2   1/2 1/2 .30
K      1/2   1/2 1/2 .70
Mg       0     0   0
F      1/2     0   0
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Na.22K.78MgF3
 
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample x = .78
_database_code_amcsd 0008549
3.9742 3.9742 3.9742 90 90 90 Pm3m
atom     x     y   z occ
Na     1/2   1/2 1/2 .22
K      1/2   1/2 1/2 .78
Mg       0     0   0
F      1/2     0   0
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Na.11K.89MgF3
 
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample x = .89
_database_code_amcsd 0008550
3.9824 3.9824 3.9824 90 90 90 Pm3m
atom     x     y   z occ
Na     1/2   1/2 1/2 .11
K      1/2   1/2 1/2 .89
Mg       0     0   0
F      1/2     0   0
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KMgF3
 
Chakhmouradian A R, Ross K, Mitchell R H, Swainson I
 
Physics and Chemistry of Minerals 28 (2001) 277-284
The crystal chemistry of synthetic potassium-bearing neighborite, (Na1-xKx)MgF3
Sample x = 1.00
_database_code_amcsd 0008551
3.9897 3.9897 3.9897 90 90 90 Pm3m
atom     x     y   z
K      1/2   1/2 1/2
Mg       0     0   0
F      1/2     0   0
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Schorlomite
Download hom/schorlomite.pdf
Chakhmouradian A R, McCammon C A
 
Physics and Chemistry of Minerals 32 (2005) 277-289
Schorlomite: a discussion of the crystal chemistry, formula,
and inter-species boundaries
Garnet
Sample: Afrikanda, Kola Peninsula, Russia
_database_code_amcsd 0008963
12.1464 12.1464 12.1464 90 90 90 Ia3d
atom      x     y      z   occ  Uiso
CaX    .125     0    .25 .9663 .0110
Fe2+X  .125     0    .25 .0193 .0110
NaX    .125     0    .25 .0077 .0110
MnX    .125     0    .25 .0067 .0110
Ti4+Y     0     0      0 .4795 .0074
Fe3+Y     0     0      0  .278 .0074
Fe2+Y     0     0      0 .0985 .0074
MgY       0     0      0  .078 .0074
ZrY       0     0      0  .040 .0074
AlY       0     0      0 .0245 .0074
NbY       0     0      0 .0015 .0074
SiZ    .375     0    .25 .7673 .0077
Fe3+Z  .375     0    .25 .1657 .0077
AlZ    .375     0    .25  .057 .0077
HZ     .375     0    .25 .0397 .0077
O     .0373 .0483 .65348       .0122
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Schorlomite
Download hom/schorlomite.pdf
Chakhmouradian A R, McCammon C A
 
Physics and Chemistry of Minerals 32 (2005) 277-289
Schorlomite: a discussion of the crystal chemistry, formula,
and inter-species boundaries
Garnet
Sample: Magnet Cove alkaline complex, Hot Springs County, Arkansas
_database_code_amcsd 0008964
12.1524 12.1524 12.1524 90 90 90 Ia3d
atom       x      y      z   occ  Uiso
CaX     .125      0    .25 .9717 .0097
Fe2+X   .125      0    .25 .0103 .0097
NaX     .125      0    .25 .0067 .0097
MnX     .125      0    .25 .0113 .0097
Ti4+Y      0      0      0  .527 .0059
Fe3+Y      0      0      0  .265 .0059
Fe2+Y      0      0      0  .100 .0059
MgY        0      0      0  .079 .0059
ZrY        0      0      0  .028 .0059
NbY        0      0      0  .001 .0059
SiZ     .375      0    .25 .7543 .0060
Fe3+Z   .375      0    .25 .1933 .0060
AlZ     .375      0    .25 .0523 .0060
O     .03706 .04822 .65335       .0112
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Simmonsite
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Ross K C, Mitchell R H, Chakhmouradian A R
 
Journal of Solid State Chemistry 172 (2003) 95-101
The crystal structure of synthetic simmonsite, Na2LiAlF6
Locality: synthetic
_database_code_amcsd 0014032
5.2842 5.3698 7.5063 90 89.98 90 P2_1/n
atom     x     y     z Biso
Na   .5010 .5389 .2506  2.1
Li      .5     0    .5  1.0
Al      .5     0     0  1.4
F1   .2200 .1930 .9620  1.4
F2   .3072 .7215 .9585  1.5
F3   .4239 .9796 .2310  1.4
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Cryolite
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Ross K C, Mitchell R H, Chakhmouradian A R
 
Journal of Solid State Chemistry 172 (2003) 95-101
The crystal structure of synthetic simmonsite, Na2LiAlF6
Locality: natural
_database_code_amcsd 0014033
5.4058 5.5926 7.7699 90 90.195 90 P2_1/n
atom     x     y      z Biso
Na2  .5119 .9489  .2488  2.4
Na1      0     0     .5  1.4
Al       0     0      0   .9
F1   .1036 .0442  .2196  1.3
F2   .7257 .1741  .0425  1.9
F3   .1693 .2683 -.0609  1.8
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Cryolite
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Ross K C, Mitchell R H, Chakhmouradian A R
 
Journal of Solid State Chemistry 172 (2003) 95-101
The crystal structure of synthetic simmonsite, Na2LiAlF6
Locality: synthetic
_database_code_amcsd 0014034
5.4054 5.5934 7.7672 90 89.81 90 P2_1/n
atom     x     y     z Biso
Na2  .5138 .5520 .2518  2.3
Na1     .5     0    .5  1.6
Al1     .5     0     0  1.8
F1   .2255 .1765 .9530  1.6
F2   .3353 .7285 .9362  1.4
F3   .3970 .9564 .2182  1.4
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Cerianite-(Ce)
Download hom/cerianitece.pdf
Zaitsev A N, Chakhmouradian A R, Siidra O I, Spratt J, Williams C T,
Stanley C J, Petrov S V, Britvin S N, Polyakova E A
 
Mineralogical Magazine 75 (2011) 2813-2822
Fluorine-, yttrium- and lanthanide-rich cerianite-(Ce) from carbonatitic rocks of the
Kerimasi volcano and surrounding explosion craters, Gregory Rift, northern Tanzania
Locality: Gregory Rift, northern Tanzania
_database_code_amcsd 0018569
5.4203 5.4203 5.4203 90 90 90 Fm-3m
atom   x   y   z occ  Uiso
CeA    0   0  .5 .62 .0093
YA     0   0  .5 .20 .0093
NdA    0   0  .5 .06 .0093
LaA    0   0  .5 .03 .0093
PrA    0   0  .5 .01 .0093
SmA    0   0  .5 .01 .0093
GdA    0   0  .5 .02 .0093
DyA    0   0  .5 .02 .0093
ErA    0   0  .5 .01 .0093
YbA    0   0  .5 .02 .0093
OX   .25 .25 .25 .84 .0128
FX   .25 .25 .25 .12 .0128
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Magbasite
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Welch M D, Mitchell R H, Kampf A R, Chakhmouradian, Smith D, Carter M
 
Mineralogical Magazine 78 (2014) 29-45
Crystal structure and topological affinities of magbasite,
KBaFe3+Mg7Si8O22(OH)2F6: a trellis structure related to amphibole and carpholite
Locality: Eldor carbonatite complex, Labrador Trough, Quebec, Canada
_database_code_amcsd 0020127
18.9506 22.5045 5.2780 90 90 90 Cmma
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA       .5    .25  .1671      .0218  .0253  .0194  .0209      0      0      0
BaB     .25      0      0      .0142  .0231 .00886 .01064      0      0      0
Fe1     .25 .17858      0 .026 .0082  .0097  .0075  .0075      0  .0003      0
Mg1     .25 .17858      0 .974 .0082  .0097  .0075  .0075      0  .0003      0
Mg2     .25 .10953     .5 .967 .0086  .0102  .0078  .0078      0  .0013      0
Fe2     .25 .10953     .5 .033 .0086  .0102  .0078  .0078      0  .0013      0
Mg3     .25    .25     .5 .997 .0074  .0090  .0066  .0065      0 -.0007      0
Fe3     .25    .25     .5 .003 .0074  .0090  .0066  .0065      0 -.0007      0
Mg4  .08910      0     .5 .694 .0099  .0113  .0099  .0084 -.0021      0      0
Fe4  .08910      0     .5 .306 .0099  .0113  .0099  .0084 -.0021      0      0
Al5       0      0      0 .100 .0078  .0099  .0068  .0067      0      0  .0000
Fe5       0      0      0 .900 .0078  .0099  .0068  .0067      0      0  .0000
Si1  .10920 .18227 .33473      .0069  .0081  .0059  .0067 -.0002  .0001 -.0001
Si2  .39170 .11413 .16654      .0072  .0083  .0064  .0068  .0007  .0000  .0002
O2   .07852    .25  .3314      .0110  .0112  .0059  .0159      0 -.0004      0
O3   .19395 .18251  .3343      .0084  .0090  .0081  .0082 -.0007 -.0000 -.0006
O4   .30704 .11463  .1727      .0091  .0094  .0088  .0090  .0009  .0005  .0004
O5   .42215 .15204  .4110      .0109  .0106  .0120  .0100 -.0001  .0005 -.0032
O6   .07865 .15062  .0815      .0101  .0102  .0113  .0088 -.0001 -.0001 -.0029
O7   .42252 .04791  .1718      .0101  .0121  .0077  .0104  .0026  .0007  .0007
O1        0 .04359  .3220      .0109  .0159  .0060  .0108      0      0 -.0012
H         0   .077   .313        .05
F1   .30215    .25  .1643      .0113  .0130  .0103  .0106      0  .0012      0
F2   .17678 .05164  .3728      .0161  .0191  .0141  .0153 -.0043  .0013 -.0026
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