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Hydroxyapophyllite |
 |
Rouse R C, Peacor D R, Dunn P J |
 |
American Mineralogist 63 (1978) 196-202 |
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Hydroxyapophyllite, a new mineral, and a redefinition of the apophyllite group |
|
II. Crystal structure |
|
Note: sample is from Kimberley, South Africa |
|
_database_code_amcsd 0000616 |
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8.979 8.979 15.830 90 90 90 P4/mnc |
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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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K 0 0 .5 .0058 .0058 .00370 0 0 0 |
|
Ca .1108 .2475 0 .0024 .0024 .00077 .00004 0 0 |
|
Si .2265 .0864 .18964 .0020 .0020 .00074 .00000 -.0002 -.0001 |
|
O1 .8637 .3637 .25 .0027 .0027 .00090 .0008 .0005 -.0005 |
|
O2 .0864 .1890 .2166 .0028 .0042 .00160 .0010 -.0003 -.0007 |
|
O3 .2657 .1025 .0925 .0037 .0041 .00090 .0000 -.0002 -.0001 |
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O4 .2152 .4504 .0889 .0089 .0043 .00130 -.0001 .0001 -.0006 |
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OH 0 0 0 .0013 .0013 .00220 0 0 0 |
|
H1 .453 .135 .106 6.8 |
|
H2 .214 .432 .134 .6 |
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| |
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Apophyllite-(KOH) |
|
Rouse R C, Peacor D R, Dunn P J |
|
American Mineralogist 63 (1978) 196-202 |
|
Hydroxyapophyllite, a new mineral, and a redefinition of the apophyllite group |
|
II. Crystal structure |
|
Note: sample is from Kimberley, South Africa |
|
_database_code_amcsd 0000617 |
|
8.979 8.979 15.830 90 90 90 P4/mnc |
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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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K 0 0 .5 .0058 .0058 .00370 0 0 0 |
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Ca .1108 .2475 0 .0024 .0024 .00077 .00004 0 0 |
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Si .2265 .0864 .18964 .0020 .0020 .00074 .00000 -.0002 -.0001 |
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O1 .8637 .3637 .25 .0027 .0027 .00090 .0008 .0005 -.0005 |
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O2 .0864 .1890 .2166 .0028 .0042 .00160 .0010 -.0003 -.0007 |
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O3 .2657 .1025 .0925 .0037 .0041 .00090 .0000 -.0002 -.0001 |
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O4 .2152 .4504 .0889 .0089 .0043 .00130 -.0001 .0001 -.0006 |
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OH 0 0 0 .0013 .0013 .00220 0 0 0 |
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H1 .453 .135 .106 6.8 |
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H2 .214 .432 .134 .6 |
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| |
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Hedyphane |
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Rouse R C, Dunn P J, Peacor D R |
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American Mineralogist 69 (1984) 920-927 |
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Hedyphane from Franklin, New Jersey and Langban, Sweden: Cation ordering in an |
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arsenate apatite |
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sample H90417 from Langban, Sweden |
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_database_code_amcsd 0000957 |
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10.140 10.140 7.185 90 90 120 P6_3/m |
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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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Ca 1/3 2/3 .009 0.0007 0.0007 0.0019 0.0003 0 0 |
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Pb .2581 .0142 .25 0.0018 0.0027 0.0069 0.0010 0 0 |
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As .4021 .3895 .25 0.0008 0.0008 0.0040 0.0001 0 0 |
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O1 .364 .523 .25 -.0010 0.0011 0.0072 0.0001 0 0 |
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O2 .616 .474 .25 0.0037 0.0055 0.0015 0.0032 0 0 |
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O3 .365 .276 .065 0.0119 0.0051 0.0163 0.0073 -.0133 -.0079 |
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Cl 0 0 0 0.0058 0.0058 0.0030 0.0029 0 0 |
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Goosecreekite |
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Rouse R C, Peacor D R |
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American Mineralogist 71 (1986) 1494-1501 |
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Crystal structure of the zeolite mineral goosecreekite, CaAl2Si6O16.5H2O |
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_database_code_amcsd 0001062 |
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7.401 17.439 7.293 90 105.44 90 P2_1 |
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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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Ca .6557 .2721 .1969 .0080 .0014 .0094 -.0004 .0005 .0001 |
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Si1 .3374 .4732 .6282 .0069 .0007 .0072 -.0004 .0034 .0001 |
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Si2 .3168 .1294 .5997 .0052 .0010 .0062 -.0001 .0023 -.0002 |
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Si3 .0219 .2599 .5249 .0057 .0006 .0062 -.0001 .0018 .0002 |
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Si4 .1044 .0578 .8612 .0048 .0010 .0055 -.0005 .0017 -.0002 |
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Si5 .0892 .3877 .8325 .0061 .0009 .0051 -.0002 .0023 -.0002 |
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Si6 .2394 .0045 .2768 .0049 .0008 .0057 -.0001 .0012 .0003 |
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Al1 .7482 .1285 .5887 .0045 .0008 .0059 .0001 .0013 .0004 |
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Al2 .0682 .3982 .2632 .0063 .0006 .0056 .0002 .0020 .0000 |
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O1 .7228 .0612 .4105 .0131 .0012 .0105 -.0001 .0047 .0003 |
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O2 .5336 .1478 .6346 .0098 .0014 .0108 .0003 .0043 -.0008 |
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O3 .8372 .2097 .5064 .0072 .0007 .0088 -.0008 .0030 .0008 |
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O4 .9065 .1001 .7936 .0106 .0012 .0086 -.0005 .0030 .0001 |
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O5 .2607 .4392 .8023 .0091 .0014 .0087 -.0007 .0025 .0001 |
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O6 .2666 .4226 .4408 .0101 .0007 .0087 .0002 .0035 .0006 |
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O7 .5594 .4662 .7062 .0112 .0016 .0118 -.0008 .0044 -.0005 |
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O8 .2017 .2065 .5155 .0087 .0010 .0109 .0001 .0049 .0000 |
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O9 .2657 .1069 .7949 .0096 .0011 .0090 -.0008 .0039 -.0008 |
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O10 .2515 .0596 .4581 .0120 .0016 .0071 -.0003 .0042 .0000 |
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O11 .0811 .3051 .7261 .0119 .0011 .0063 -.0003 .0016 -.0002 |
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O12 .9698 .3179 .3431 .0111 .0011 .0076 .0002 .0055 .0007 |
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O13 .9052 .4718 .2174 .0139 .0014 .0120 .0005 .0086 .0011 |
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O14 .1728 .0585 .0904 .0135 .0011 .0116 -.0006 .0069 -.0001 |
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O15 .1202 .3741 .0505 .0110 .0010 .0130 -.0002 .0060 .0002 |
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O16 .9022 .4346 .7315 .0094 .0013 .0139 .0007 .0032 .0000 |
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H2O1 .3512 .2234 .0964 .0164 .0033 .0385 -.0029 .0119 -.0048 |
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H2O2 .6565 .2989 .8717 .0350 .0037 .0172 .0016 .0118 .0018 |
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H2O3 .5102 .3063 .4504 .0210 .0028 .0147 .0005 .0054 .0004 |
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H2O4 .7574 .1530 .1048 .0338 .0018 .0169 .0027 .0127 .0008 |
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H2O5 .5650 .4074 .1595 .0117 .0019 .0333 -.0001 .0072 .0007 |
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Tiptopite |
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Peacor D R, Rouse R C, Ahn J-H |
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American Mineralogist 72 (1987) 816-820 |
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Crystal structure of tiptopite, a framework beryllophosphate isotypic with basic |
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cancrinite |
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Note: U(1,2) for OH5 has been altered to match symmetry constraints. |
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_database_code_amcsd 0001111 |
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11.655 11.655 4.692 90 90 120 P6_3 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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P .0851 .4167 .75 .009 .011 .007 .006 .007 .006 |
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Be .338 .418 .746 .007 .012 .009 .003 -.003 -.017 |
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O1 .1902 .3843 .6518 .016 .012 .017 .006 .003 .001 |
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O2 .1378 .5647 .7027 .015 .011 .009 .005 -.004 -.008 |
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O3 .0547 .3801 .0688 .018 .022 .008 .009 .006 .000 |
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O4 .3302 .3741 .0862 .013 .016 .009 .010 -.002 -.004 |
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K1 1/3 2/3 .253 .044 .044 .019 .022 0 0 |
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Li2 .2207 .1137 .7486 .48 .051 .036 .036 .026 .003 -.010 |
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Na2 .2207 .1137 .7486 .28 .051 .036 .036 .026 .003 -.010 |
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Ca2 .2207 .1137 .7486 .12 .051 .036 .036 .026 .003 -.010 |
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OH5 0 0 .253 .009 .009 .090 .0045 0 0 |
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OH6 .064 .130 .378 .25 .02 |
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OH7 .066 .130 .097 .25 .02 |
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OH8 .168 .322 .236 .17 .02 |
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|
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Canaphite |
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Rouse R C, Peacor D R, Freed R L |
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American Mineralogist 73 (1988) 168-171 |
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Pyrophosphate groups in the structure of canaphite, CaNa2P2O7.4(H2O): The |
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first occurrence of a condensed phosphate as a mineral |
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_database_code_amcsd 0001137 |
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5.673 8.48 10.529 90 106.13 90 Pc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 0 .0124 0 .0136 .0163 .0099 .0001 .0038 .0000 |
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Na1 .2252 .3982 .9621 .0250 .0231 .0273 -.0019 -.0032 -.0006 |
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Na2 .7417 .3669 .4665 .0259 .0227 .0257 .0005 .0062 .0081 |
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P1 .1791 .2411 .2924 .0156 .0098 .0107 .0012 .0037 .0012 |
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P2 .3891 .0739 .8096 .0131 .0081 .0101 -.0027 .0054 -.0012 |
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O1 .3308 .9027 .1626 .0193 .0163 .0150 -.0035 .0069 -.0039 |
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OH2 .7769 .8527 .1165 .0166 .0223 .0177 -.0027 .0049 -.0016 |
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O3 .0736 .2224 .1462 .0225 .0161 .0182 -.0024 .0048 -.0024 |
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OH4 .1501 .5852 .1156 .0204 .0226 .0244 .0041 .0004 .0040 |
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O5 .9956 .2055 .3688 .0172 .0132 .0224 .0021 .0082 .0006 |
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O6 .3209 .3900 .3306 .0172 .0108 .0174 -.0104 -.0058 -.0079 |
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OH7 .8044 .5858 .3460 .0232 .0179 .0298 -.0019 .0033 .0054 |
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OH8 .6257 .3879 .1130 .0195 .0409 .0350 .0009 .0000 -.0134 |
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O9 .6434 .8721 .3819 .0107 .0186 .0147 .0013 -.0032 -.0010 |
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O10 .1933 .8578 .3636 .0161 .0164 .0158 -.0045 .0097 -.0034 |
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O11 .3969 .1115 .3392 .0195 .0078 .0267 .0011 .0076 -.0010 |
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|
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Holdawayite |
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Peacor D R, Rouse R C |
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American Mineralogist 73 (1988) 637-642 |
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Holdawayite, Mn6(CO3)2(OH)7(Cl,OH), a structure containing anions in |
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zeolite-like channels |
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_database_code_amcsd 0001165 |
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23.437 3.3137 16.618 90 111.15 90 C2/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mn1 .0965 0 .2971 .97 .0143 .0134 .0140 0 .0059 0 |
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Mn2 .4350 0 .2229 .0146 .0088 .0157 0 .0062 0 |
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Mn3 .8440 0 .3167 .96 .0144 .0134 .0160 0 .0062 0 |
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Mn4 .6775 0 .1729 .76 .0142 .0147 .0136 0 .0047 0 |
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Mn5 .6661 0 .4915 .96 .0209 .0127 .0126 0 .0030 0 |
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Mn6 .8374 0 .0164 .93 .0203 .0125 .0146 0 .0078 0 |
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C1 .7306 0 .3650 .0157 .0097 .0168 0 .0070 0 |
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C2 .2858 0 .1378 .0140 .0070 .0212 0 .0090 0 |
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O1 .7463 0 .2973 .0093 .0240 .0075 0 .0052 0 |
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O2 .7721 0 .4421 .0113 .0265 .0064 0 -.0012 0 |
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O3 .9187 0 .1312 .0115 .0146 .0108 0 .0078 0 |
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O4 .1255 0 .1893 .0158 .0182 .0062 0 .0050 0 |
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O5 .6311 0 .0385 .0095 .0198 .0068 0 .0007 0 |
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O6 .5353 0 .2458 .0155 .0117 .0175 0 .0023 0 |
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O7 .3658 0 .4023 .0043 .0197 .0101 0 .0002 0 |
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O8 .2984 0 .0677 .0200 .0258 .0096 0 .0094 0 |
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O9 .9331 0 .3058 .0043 .0168 .0096 0 .0005 0 |
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O10 .1064 0 .4269 .0108 .0181 .0060 0 .0051 0 |
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O11 .6732 0 .3572 .0078 .0164 .0230 0 .0113 0 |
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O12 .2288 0 .1302 .0035 .0253 .0214 0 .0038 0 |
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O13 .3291 0 .2131 .0055 .0246 .0103 0 .0010 0 |
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Cl1 0 0 0 .23 .0313 |
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Cl2 0 0 .5 .24 .0385 |
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Cl3 0 .5 .5 .26 .0306 |
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Cl4 0 .2625 .5 .17 .0212 |
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Cl5 0 .1547 0 .31 .084 |
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H1 .96 0 .36 |
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H2 .596 0 .019 |
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H3 .943 0 .106 |
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H4 .401 0 .423 |
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H5 .084 0 .453 |
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H6 .534 0 .183 |
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H7 .109 0 .148 |
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|
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Asisite |
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Rouse R C, Peacor D R, Dunn P J, Criddle A J, Stanley C J, Innes J |
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American Mineralogist 73 (1988) 643-650 |
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Asisite, a silicon-bearing lead oxychloride from the Kombat mine, South West |
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Africa (Namibia) |
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_database_code_amcsd 0001166 |
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3.897 3.897 22.81 90 90 90 I4/mmm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 0 0 .0838 .020 .020 .007 0 0 0 |
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Pb2 0 0 .3047 .75 .020 .020 .010 0 0 0 |
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Cl 0 0 .5 .060 .060 .0300 0 0 0 |
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O 0 .5 .144 .074 |
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|
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| |
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Franklinfurnaceite |
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Peacor D R, Rouse R C, Bailey S W |
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American Mineralogist 73 (1988) 876-887 |
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Crystal structure of franklinfurnaceite: A tri-dioctahedral zincosilicate |
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intermediate between chlorite and mica |
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_database_code_amcsd 0001192 |
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5.483 9.39 14.51 90 97.04 90 C2 |
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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 .4462 .0087 .3309 .007 .008 .009 .000 -.001 .001 |
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Mn1 0 0 0 .55 .005 .006 .013 0 .000 0 |
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Mg1 0 0 0 .3 .005 .006 .013 0 .000 0 |
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Zn1 0 0 0 .15 .005 .006 .013 0 .000 0 |
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Mn2 0 .3230 0 .007 .005 .010 0 .000 0 |
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Mn3 0 .6707 0 .95 .005 .007 .013 0 -.002 0 |
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Mg3 0 .6707 0 .05 .005 .007 .013 0 -.002 0 |
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Fe4 0 .1757 .5 .75 .006 .008 .010 0 -.002 0 |
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Al4 0 .1757 .5 .25 .006 .008 .010 0 -.002 0 |
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Mn5 0 .8412 .5 .55 .007 .007 .009 0 -.001 0 |
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Mg5 0 .8412 .5 .3 .007 .007 .009 0 -.001 0 |
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Zn5 0 .8412 .5 .15 .007 .007 .009 0 -.001 0 |
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Zn .9041 .1742 .1993 .007 .008 .009 .000 -.001 -.001 |
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Si .9066 .8404 .2043 .005 .006 .004 .001 -.001 -.001 |
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O1 .3726 .3381 .0907 .006 .010 .018 .001 .002 -.002 |
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O2 .3617 .6779 .0661 .005 .015 .006 -.003 -.003 .002 |
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O3 .1382 .3309 .2440 .010 .006 .011 .000 -.002 -.003 |
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O4 .0820 .7054 .2446 .009 .011 .007 .007 .001 .003 |
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O5 .0439 -.0110 .2442 .009 .009 .013 -.003 -.007 .002 |
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OH1 .2764 .1861 .4184 .019 .018 .008 .004 .002 -.002 |
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OH2 .3021 .8199 .4190 .006 .011 .005 -.002 .000 .003 |
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OH3 .3711 -.0190 .0701 .007 .019 .010 -.001 -.009 .000 |
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OH4 .8441 .0154 .4167 .006 .016 .016 .005 -.008 -.002 |
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|
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|
| |
|
Pahasapaite |
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Rouse R C, Peacor D R, Merlino S |
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American Mineralogist 74 (1989) 1195-1202 |
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Crystal structure of pahasapaite, a beryllophosphate mineral with a |
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distorted zeolite rho framework |
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Locality: Tip Top mine, Custer, South Dakota, USA |
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_database_code_amcsd 0001280 |
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13.781 13.781 13.781 90 90 90 I23 |
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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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Ca1 .3615 .0357 .0301 .229 0.057 0.042 0.040 -0.012 -0.015 0.013 |
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Li1 .3615 .0357 .0301 .150 0.057 0.042 0.040 -0.012 -0.015 0.013 |
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K1 .3615 .0357 .0301 .050 0.057 0.042 0.040 -0.012 -0.015 0.013 |
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Na1 .3615 .0357 .0301 .008 0.057 0.042 0.040 -0.012 -0.015 0.013 |
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Li2 .3013 .3013 .3013 0.024 0.024 0.024 0.002 0.002 0.002 |
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P .2771 .1240 .4224 0.009 0.008 0.010 0.000 0.003 0.000 |
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Be .4207 .1210 .2675 0.012 0.006 0.011 0.000 0.007 0.000 |
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O1 .2246 .2178 .3914 0.010 0.010 0.016 -0.002 0.001 0.001 |
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O2 .3781 .1245 .3766 0.012 0.020 0.012 0.003 0.002 0.001 |
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O3 .3791 .0329 .2041 0.016 0.013 0.016 0.001 -0.004 -0.001 |
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O4 .2160 .0383 .3889 0.018 0.010 0.016 -0.001 -0.004 0.001 |
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Wat1 .3851 .3851 .3851 0.039 0.039 0.039 -0.008 -0.008 -0.008 |
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Wat2 .4768 0 0 .5 0.015 0.039 0.010 0 0 0.023 |
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Wat3 .2171 .1095 .0714 .5 0.032 0.069 0.051 0.006 0.019 0.007 |
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Wat4 .2459 .0765 .0504 .5 0.058 0.093 0.099 0.026 0.046 0.035 |
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|
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Sverigeite |
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Rouse R C, Peacor D R, Metz G W |
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American Mineralogist 74 (1989) 1343-1350 |
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Sverigeite, a structure containing planar NaO4 groups and chains of 3- and |
|
4-membered beryllosilicate rings |
|
_database_code_amcsd 0001282 |
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10.815 13.273 6.818 90 90 90 Imma |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sn 0 0 0 0.0040 0.0069 0.0023 0 0 .0004 |
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Mn1 .25 .6291 .25 .685 0.0085 0.0071 0.0063 0 0.0008 0 |
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Mg1 .25 .6291 .25 .315 0.0085 0.0071 0.0063 0 0.0008 0 |
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Na 0 0 .5 0.0398 0.1453 0.0139 0 0 -.0124 |
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Si1 0 .25 .8606 0.0003 0.0091 0.0027 0 0 0 |
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Si2 .25 .0832 .25 0.0034 0.0077 0.0026 0 0.0009 0 |
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Be .6353 .25 .0262 .0051 |
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O1 .7855 .1479 .4421 .0095 |
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O2 .8664 .0021 .2130 .0082 |
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O3 .1213 .25 .7211 .0047 |
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O4 0 .3501 .9932 .0129 |
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OH5 0 .25 .3834 .0180 |
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|
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Montesommaite |
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Rouse R C, Dunn P J, Grice J D, Schlenker J L, Higgins J B |
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American Mineralogist 75 (1990) 1415-1420 |
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Montesommaite, (K,Na)9Al9Si23O64.10H2O, a new zeolite related to merlinoite and |
|
the gismondine group |
|
_database_code_amcsd 0001338 |
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7.141 7.141 17.307 90 90 90 *I4_1/amd |
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0 -.25 .125 |
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atom x y z occ Uiso |
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K 0 0 .5 .025 |
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Al 0 .463 .090 .29 .005 |
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Si 0 .463 .090 .71 .005 |
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O1 0 .25 .116 .015 |
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O2 .1857 .436 7/8 .015 |
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O3 0 0 0 .015 |
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Wat 0 .25 .342 .25 .015 |
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|
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|
| |
|
Ribbeite |
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Freed R L, Rouse R C, Peacor D R |
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American Mineralogist 78 (1993) 190-194 |
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Ribbeite, a second example of edge-sharing silicate tetrahedra in the |
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leucophoenicite group |
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_database_code_amcsd 0001545 |
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10.732 15.672 4.811 90 90 90 Pnma |
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atom x y z occ Biso |
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Mn1 .86850 .14501 .49334 1.11 |
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Mn2 .59124 .25 .51449 1.11 |
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Mn3 .64402 .06127 -.00408 1.24 |
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Si1 .7779 .25 .0712 0.55 |
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Si2 .4613 .0448 .5835 .5 0.65 |
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O1 .4616 .0432 .2672 1.22 |
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O2 .7778 .25 .7381 0.73 |
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O3 .9179 .25 .2125 0.78 |
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O4 .7101 .1681 .2123 0.75 |
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O5 .5286 .1373 .7311 1.58 |
|
O6 .3109 .0439 .7344 1.37 |
|
H1 .555 .126 .569 .5 1.7 |
|
H2 .345 .034 .600 .5 2.0 |
|
|
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View JMOL 3-D Structure
|
| |
|
Maricopaite |
|
Rouse R C, Peacor D R |
|
American Mineralogist 79 (1994) 175-184 |
|
Maricopaite, an unusual lead calcium zeolite with an interrupted mordenite-like |
|
framework and intrachannel Pb4 tetrahedral clusters |
|
_database_code_amcsd 0001636 |
|
19.434 19.702 7.538 90 90 90 Cm2m |
|
atom x y z occ Biso |
|
Pb1 .0975 .1044 .5 .830 2.25 |
|
Pb2 .0977 .8988 0 .245 1.83 |
|
Pb3 0 .9662 .2377 .623 2.29 |
|
Pb4 0 .0359 .2516 .175 3.4 |
|
Si1 .1790 .2907 .2956 .758 1.17 |
|
Al1 .1790 .2907 .2956 .242 1.17 |
|
Si2 .3211 .2169 .2043 .758 1.38 |
|
Al2 .3211 .2169 .2043 .242 1.38 |
|
Si3 .2546 .9283 .2076 .758 1.18 |
|
Al3 .2546 .9283 .2076 .242 1.18 |
|
Si4 .1395 .9238 .5 .758 1.0 |
|
Al4 .1395 .9238 .5 .242 1.0 |
|
Si5 .1342 .0843 0 .758 1.1 |
|
Al5 .1342 .0843 0 .242 1.1 |
|
Si6 .2554 .0779 .2885 .758 1.26 |
|
Al6 .2554 .0779 .2885 .242 1.26 |
|
Si7 .0794 .2311 0 .758 1.6 |
|
Al7 .0794 .2311 0 .242 1.6 |
|
Si8 .0817 .7763 .5 .758 1.1 |
|
Al8 .0817 .7763 .5 .242 1.1 |
|
O1 .1861 .9200 .3250 2.9 |
|
O2 .0810 .1441 0 2.3 |
|
O3 .0932 .9916 .5 3.8 |
|
O4 .0862 .8586 .5 1.4 |
|
O5 .3443 .2307 0 2.2 |
|
O6 .1820 .0864 .1811 1.7 |
|
O7 .3134 .1342 .2417 2.3 |
|
O8 .1607 .2769 .5 3.5 |
|
O9 .0863 .0162 0 2.4 |
|
O10 .1865 .3708 .2641 2.0 |
|
O11 .2500 .2536 .2506 3.6 |
|
O12 .1164 .2604 .1761 3.0 |
|
O13 .3832 .2424 .3218 3.3 |
|
O14 .2897 .0030 .2460 2.5 |
|
O15 .2278 .9219 0 2.5 |
|
O16 .2340 .0838 .5 2.0 |
|
O17 0 .2530 0 2.5 |
|
O18 0 .7557 .5 2.6 |
|
Wat19 0 .0828 .3098 .925 2.2 |
|
Wat20 0 .231 .5 .95 2.6 |
|
Wat21 .085 .561 0 .6 2.6 |
|
Wat22 0 .501 .099 .5 2.6 |
|
Wat23 .061 .594 .5 .275 2.6 |
|
Wat24 .077 .456 .241 .175 2.6 |
|
Wat25 .074 .457 .385 .2 2.6 |
|
Wat26 .079 .871 0 .575 2.6 |
|
Wat27 .070 .151 .5 .175 2.6 |
|
Wat28 0 .933 .215 .475 2.6 |
|
|
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|
| |
|
Hyttsjoite |
| |
Grew E S, Peacor D R, Rouse R C, Yates M G, Su S-C, Marquez N |
|
American Mineralogist 81 (1996) 743-753 |
|
Hyttsjoite, a new, complex layered plumbosilicate with unique tetrahedral sheets |
|
from Langban, Sweden |
|
Note: U(1,2) for Ca3 and Fe changed to match symmetry constraints. |
|
_database_code_amcsd 0001799 |
|
9.865 9.865 79.45 90 90 120 R-3 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .6784 .1188 .64931 .0121 .0167 .0153 .0051 .0009 .0006 |
|
Pb2 .0703 .3986 .18584 .0158 .0087 .0150 .0062 -.0001 -.0011 |
|
Pb3 .4469 .0800 .73591 .0188 .0178 .0130 .0118 .0003 .0010 |
|
Ba 0 0 .08632 .012 .012 .016 .006 0 0 |
|
Ca1 0 0 0 .008 .008 .027 .004 0 0 |
|
Ca2 0 0 .7872 .022 .022 .031 .011 0 0 |
|
Ca3 0 0 .8309 .009 .009 .012 .0045 0 0 |
|
Fe 0 0 .1306 .009 .009 .017 .0045 0 0 |
|
Mn 0 0 .0400 .012 .012 .020 .006 0 0 |
|
Si1 0 0 .4365 .002 .002 .010 .001 0 0 |
|
Si2 .2556 .3463 .7260 .004 .015 .007 .005 .001 -.001 |
|
Si3 .3538 .0862 .1443 .006 .009 .020 .005 -.001 .001 |
|
Si4 0 0 .6482 .002 .002 .014 .001 0 0 |
|
Si5 .5824 .5923 .3082 .011 .015 .008 .011 0 -.003 |
|
Si6 .5784 .0034 .2224 .011 .018 .006 .011 -.002 -.003 |
|
Si7 0 0 .2773 .005 |
|
Cl 0 0 .5 .029 |
|
O1 .520 .871 .4364 .028 |
|
O2 .194 .468 .7228 .005 |
|
O3 .898 .071 .4441 .013 |
|
O4 .247 .319 .1748 .010 |
|
O5 .593 .452 .2174 .004 |
|
O6 .324 .982 .2902 .010 |
|
O7 .051 .331 .3222 .015 |
|
O8 .899 .825 .2700 .015 |
|
O9 .176 .068 .3595 .005 |
|
O10 .718 .204 .1860 .005 |
|
O11 .371 .018 .1258 .029 |
|
O12 0 0 .4168 .004 |
|
O13 .192 .059 .1898 .010 |
|
O14 .856 .425 .3118 .016 |
|
O15 .626 .600 .2588 .015 |
|
O16 .663 .033 .2395 .035 |
|
O17 0 0 .3306 .02 |
|
O18 0 0 .2968 .01 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Boralsilite |
| |
Peacor D R, Rouse R C, Grew E S |
|
American Mineralogist 84 (1999) 1152-1161 |
|
The crystal structure of boralsilite and its relation to a family of |
|
boroaluminosilicates, sillimanite, and andalusite |
|
_database_code_amcsd 0002272 |
|
14.767 5.574 15.079 90 91.96 90 C2/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 .86873 0 .33837 .0058 .0038 .0065 0 .0004 0 |
|
Al2 .81194 0 .15838 .0071 .0041 .0040 0 .0009 0 |
|
Al3 .57170 0 .06951 .0059 .0048 .0088 0 .0030 0 |
|
Al4 .67697 0 .34140 .0046 .0038 .0067 0 .0002 0 |
|
Al5 .00396 .74670 .24322 .0062 .0033 .0068 0 -.0004 -.0001 |
|
Al6 .25 .25 0 .0057 .0037 .0055 .0001 -.0005 -.0007 |
|
Al7 .25 .25 .5 .0066 .0037 .0051 .0004 .0002 .0009 |
|
Si .42541 0 .41917 .0059 .0039 .0063 0 .0008 0 |
|
B1 .1018 0 .1009 .014 .003 .008 0 .006 0 |
|
B2 .3774 0 .1192 .009 .008 .009 0 -.005 0 |
|
B3 .1356 0 .3633 .009 .008 .004 0 .001 0 |
|
O1 .7658 0 .2671 .0055 .0107 .0062 0 -.0008 0 |
|
O2 .7965 0 .4340 .0077 .0046 .0078 0 .0016 0 |
|
O3 .9244 0 .2214 .0038 .0042 .0075 0 -.0001 0 |
|
O4 .9355 .7387 .3573 .0086 .0069 .0086 .0006 .0023 .0013 |
|
O5 0 .5 .5 .0114 .0127 .0099 0 -.0032 0 |
|
O6 .3234 0 .4584 .0072 .0047 .0089 0 .0006 0 |
|
O7 .8208 .7151 .1063 .0077 .0059 .0080 .0001 -.0027 -.0009 |
|
O8 .6973 0 .0613 .0056 .0055 .0078 0 .0024 0 |
|
O9 .0680 .7843 .1333 .0086 .0054 .0082 .0004 .0016 .0001 |
|
O10A .4444 0 .0494 .95 .0087 .0158 .0126 0 -.0011 0 |
|
O10B 0 .5 0 .15 2.7 |
|
O11 .6678 .2877 .3991 .0092 .0064 .0060 -.0002 -.0020 -.0011 |
|
O12 .5757 0 .2812 .0047 .0059 .0084 0 -.0011 0 |
|
O13 .4313 0 .2005 .0075 .0045 .0094 0 -.0016 0 |
|
O14 .0767 0 .2927 .0068 .0050 .0066 0 -.0013 0 |
|
O15 .8314 0 .9594 .0052 .0044 .0098 0 .0002 0 |
|
|
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|
| |
|
Carmichaelite |
| |
Wang L, Rouse R C, Essene E J, Peacor D R, Zhang Y |
|
American Mineralogist 85 (2000) 792-800 |
|
Carmichaelite, a new hydroxyl-bearing titanate from Garnet Ridge, Arizona |
|
_database_code_amcsd 0002458 |
|
7.706 4.5583 20.187 90 92.334 90 P2_1/c |
|
atom x y z occ Biso |
|
Ti1 .5 0 0 1.3 |
|
Ti2 .0562 .007 .3113 .94 .30 |
|
V2 .0562 .007 .3113 .06 .30 |
|
Ti3 .4128 .992 .3691 .975 .34 |
|
Nb3 .4128 .992 .3691 .025 .34 |
|
Ti4 .1328 .999 .9448 .57 |
|
Cr5 .3271 .000 .7396 .775 .65 |
|
Cr6 .2187 .016 .5747 .27 .7 |
|
Fe6 .2187 .016 .5747 .17 .7 |
|
Al6 .2187 .016 .5747 .18 .7 |
|
Mg7 .2799 .040 .2046 .14 .6 |
|
Fe8 .2375 .021 .1051 .31 .5 |
|
Mg8 .2375 .021 .1051 .16 .5 |
|
O1 .703 .293 .4866 2.5 |
|
O2 .259 .255 .8074 1.1 |
|
O3 .173 .283 .1637 2.1 |
|
O4 .807 .283 .1193 1.7 |
|
O5 .624 .215 .3502 .9 |
|
O6 .066 .252 .0206 2.6 |
|
O7 .355 .286 .4372 2.3 |
|
O8 .523 .253 .2140 2.7 |
|
O9 .889 .240 .2564 .9 |
|
O10 .986 .233 .3930 1.2 |
|
O11 .436 .283 .0731 2.3 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ominelite |
| |
Hiroi Y, Grew E S, Motoyoshi Y, Peacor D R, Rouse R C, Matsubara S |
|
Yokoyama K, Miyawaki R, McGee J J, Su S-C, Hokada T, Furukawa N, Shibasaki H |
|
American Mineralogist 87 (2002) 160-170 |
|
Ominelite, (Fe,Mg)Al3BSiO9 (Fe2+ analogue of grandidierite), |
|
a new mineral from porphyritic granite in Japan |
|
_database_code_amcsd 0002752 |
|
10.343 11.095 5.7601 90 90 90 Pbnm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 0 0 0 .0048 .0056 .0038 .0003 -.0001 .0000 |
|
Al2 .5 0 0 .0041 .0074 .0041 -.0003 .0000 .0009 |
|
Al3 .22671 .44837 .25 .0039 .0061 .0038 -.0003 0 0 |
|
Fe .09578 .21909 .25 .0084 .0062 .0065 -.00174 0 0 |
|
Si .43503 .26359 .25 .0056 .0045 .0050 -.0001 0 0 |
|
B .2510 .0003 .75 .0052 .0072 .0041 .0003 0 0 |
|
O1 .2775 .2910 .25 .0052 .0070 .0123 .0011 0 0 |
|
O2 .1174 .0193 .25 .0054 .0069 .0047 .0004 0 0 |
|
O3 .1210 .9957 .75 .0044 .0106 .0057 -.0002 0 0 |
|
O4 .4742 .1217 .25 .0091 .0054 .0062 .0011 0 0 |
|
O5 .5463 .0963 .75 .0061 .0052 .0053 .0000 0 0 |
|
O6 .99337 .16972 .9761 .0109 .0062 .0063 -.0003 -.0022 .0002 |
|
O7 .18077 .50115 .9548 .0048 .0129 .0047 .0002 .0000 .0007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dissakisite-(Ce) |
|
Rouse R C, Peacor D R |
|
The Canadian Mineralogist 31 (1993) 153-157 |
|
The crystal structure of dissakisite-(Ce),the |
|
Mg analogue of allanite-(Ce) |
|
Locality: Balchen Mountain, East Antartica |
|
_database_code_amcsd 0005294 |
|
8.905 5.684 10.113 90 114.62 90 P2_1/m |
|
atom x y z occ Biso |
|
Ca1 .2380 1/4 .8480 0.60 |
|
Ce2 .40515 1/4 .57282 .57 .735 |
|
La2 .40515 1/4 .57282 .33 .735 |
|
Nd2 .40515 1/4 .57282 .07 .735 |
|
Pr2 .40515 1/4 .57282 .03 .735 |
|
Al1 0 0 0 .83 0.53 |
|
Ti1 0 0 0 .17 0.53 |
|
Al2 0 0 1/2 0.23 |
|
Mg3 .2980 1/4 .2128 .855 0.45 |
|
Fe3 .2980 1/4 .2128 .145 0.45 |
|
Si1 .6624 1/4 .9609 0.27 |
|
Si2 .6859 1/4 .2807 0.25 |
|
Si3 .8144 1/4 .6791 0.23 |
|
O1 .7647 .0088 .9657 0.45 |
|
O2 .6919 .0255 .6400 0.43 |
|
O3 .7945 .0138 .3405 0.34 |
|
O4 .0508 1/4 .1293 0.43 |
|
O5 .9540 1/4 .8503 0.39 |
|
O6 .9340 1/4 .5911 0.29 |
|
O7 .4886 1/4 .8235 0.54 |
|
O8 .5374 1/4 .3293 0.08 |
|
O9 .6190 1/4 .1031 0.07 |
|
O10 .0821 1/4 .4266 0.05 |
|
H .077 1/4 .349 2.00 |
|
|
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|
| |
|
Samfowlerite |
|
Rouse R C, Peacor D R, Dunn P J, Su S-C, Chi P H, Yeates H |
|
The Canadian Mineralogist 32 (1994) 43-53 |
|
Samfowlerite, a new Ca Mn Zn beryllosilicate mineral |
|
from Franklin, New Jersey: Its characterization and crystal structure |
|
Locality: Franklin, New Jersey, USA |
|
_database_code_amcsd 0005361 |
|
9.068 17.992 14.586 90 104.86 90 P2_1/c |
|
atom x y z occ Biso |
|
Ca1 .3391 .1902 .3203 .75 |
|
Ca2 .6542 .1005 .1731 .70 |
|
Ca3 .9429 .1852 .0317 .70 |
|
Ca4 .7377 .1899 .6241 1.32 |
|
Ca5 .0524 .1136 .4621 .76 |
|
Ca6 .2282 .0994 .8885 .70 |
|
Ca7 .4747 .0922 .7523 .86 |
|
Mn1 .2826 .0030 .3548 .87 |
|
Mn2 0 0 0 .90 |
|
Zn1 .3555 .2475 .0798 .65 |
|
Zn2 .6715 .0551 .4198 .38 .69 |
|
Be2 .6715 .0551 .4198 .62 .69 |
|
Be1 .9596 .2434 .7971 .7 |
|
Be2 .0376 .0514 .2157 .8 |
|
Be3 .6507 .0454 .9426 .5 |
|
Si1 .2903 .0886 .1404 .46 |
|
Si2 .1207 .1862 .6657 .56 |
|
Si3 .8730 .0936 .8392 .50 |
|
Si4 .4687 .0910 .5446 .61 |
|
Si5 .1120 .0169 .6612 .62 |
|
Si6 .7158 .2016 .3633 .73 |
|
Si7 .5374 .1889 .9532 .55 |
|
O1 .3322 .0955 .4497 .8 |
|
O2 .2689 .1827 .7539 .6 |
|
O3 .7430 .0924 .7422 .7 |
|
O4 .2521 .0182 .7523 .8 |
|
O5 .1474 .2208 .5693 .6 |
|
O6 .6414 .0838 .5299 1.2 |
|
O7 .2197 .0792 .2327 .8 |
|
O8 .9173 .1113 .1668 .8 |
|
O9 .1547 .0946 .0429 .7 |
|
O10 .0347 .0291 .3243 .6 |
|
O11 .4776 .1636 .6125 .8 |
|
O12 .8505 .0181 .4324 1.9 |
|
O13 .6737 .0174 .0476 .7 |
|
O14 .9792 .2322 .6872 .8 |
|
O15 .6610 .1971 .0529 .8 |
|
O16 .8385 .1989 .4625 .9 |
|
O17 .0924 .2017 .3526 .6 |
|
O18 .7869 .2214 .2752 1.1 |
|
O19 .4052 .0200 .1369 .7 |
|
O20 .0540 .1026 .6326 1.3 |
|
O21 .9796 .1667 .8568 .8 |
|
O22 .5833 .2356 .8680 1.0 |
|
O23 .9917 .0240 .8502 .5 |
|
O24 .3950 .1626 .1627 .8 |
|
O25 .5079 .1045 .9148 .7 |
|
O26 .6195 .1255 .3362 1.5 |
|
O27 .8090 .0844 .9351 .7 |
|
O28 .3687 .2201 .9526 .7 |
|
O29 .4615 .0203 .6150 .8 |
|
H1 .948 .145 .195 1.0 |
|
H2 .148 .229 .390 1.0 |
|
H3 .597 .009 .050 1.0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Coskrenite-(Ce) |
|
Peacor D R, Rouse R C, Essene E J, Lauf R J |
|
The Canadian Mineralogist 37 (1999) 1453-1462 |
|
Coskrenite-(Ce), (Ce,Nd,La)2(SO4)2(C2O4).8H2O, a new rare-earth oxalate mineral |
|
from Alum Cave Bluff, Tennessee: Characterization and crystal structure |
|
Locality: Alum Cave Bluff, Tennessee, USA |
|
_database_code_amcsd 0005635 |
|
6.007 8.368 9.189 99.90 105.55 107.71 P-1 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ce .77072 .24583 .67858 .530 .01336 .00877 .00945 .00378 .00511 .00726 |
|
Nd .77072 .24583 .67858 .280 .01336 .00877 .00945 .00378 .00511 .00726 |
|
La .77072 .24583 .67858 .100 .01336 .00877 .00945 .00378 .00511 .00726 |
|
Pr .77072 .24583 .67858 .045 .01336 .00877 .00945 .00378 .00511 .00726 |
|
Sm .77072 .24583 .67858 .020 .01336 .00877 .00945 .00378 .00511 .00726 |
|
Eu .77072 .24583 .67858 .015 .01336 .00877 .00945 .00378 .00511 .00726 |
|
Gd .77072 .24583 .67858 .005 .01336 .00877 .00945 .00378 .00511 .00726 |
|
Y .77072 .24583 .67858 .005 .01336 .00877 .00945 .00378 .00511 .00726 |
|
S .8443 .2947 .2932 .0217 .0107 .0125 .0043 .0068 .0090 |
|
C .1280 .0646 .5552 .015 .011 .013 .004 .005 .008 |
|
O1 .3150 .0417 .5326 .013 .015 .018 .005 .006 .007 |
|
O2 .1334 .1837 .6603 .015 .018 .019 .006 .006 .002 |
|
O3 .2548 .6990 .5768 .035 .026 .017 .012 .014 .012 |
|
O4 .0901 .5318 .7364 .028 .012 .023 .002 .005 .014 |
|
O5w .4382 .5364 .3344 .027 .024 .050 .014 .021 .027 |
|
O6 .3478 .8338 .8501 .035 .017 .016 -.004 .007 .004 |
|
O7w .7772 .0061 .8075 .032 .018 .029 .009 .016 .014 |
|
O8 .0661 .2496 .3333 .031 .026 .041 .016 .017 .021 |
|
O9w .1171 .3468 .9525 .034 .026 .016 .004 .002 .007 |
|
O10w .4107 .7164 .1051 .023 .033 .017 .013 .007 .016 |
|
H1 .486 .282 .870 2 |
|
H2 .789 .540 .005 2 |
|
H3 .138 .056 .230 2 |
|
H4 .368 .043 .180 1 |
|
H5 .419 .440 .635 3 |
|
H6 .379 .467 .345 3 |
|
H7 .096 .265 .998 2 |
|
|
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|
| |
|
Quenselite |
|
Rouse R C |
|
Zeitschrift fur Kristallographie 134 (1971) 321-332 |
|
The crystal structure of quenselite |
|
Locality: Langban, Sweden |
|
_database_code_amcsd 0010724 |
|
5.61 5.70 9.15 90 93.0 90 P2/a |
|
atom x y z Biso |
|
Pb -.0092 .2464 .3410 .90 |
|
Mn1 .75 .8725 0 .40 |
|
Mn2 .75 .3856 0 .40 |
|
O1 .1121 .3740 .8788 .28 |
|
O2 .9039 .1322 .1127 .69 |
|
OH .9044 .1531 .6289 .96 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Destinezite |
| |
Peacor D R, Rouse R C, Coskren T D, Essene E J |
| |
Clays and Clay Minerals 47 (1999) 1-11 |
|
Destinezite ("diadochite"), Fe2(PO4)(SO4)(OH)*6(H2O): |
|
its crystal structure and role as a soil mineral at Alum Cave Bluff,Tennessee |
|
Locality: Alum Cave Bluff, Tennessee, USA |
|
_database_code_amcsd 0012239 |
|
9.570 9.716 7.313 98.74 107.90 63.86 P-1 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeM1 .8951 .3128 .8005 .906 .97 .0125 .0148 .0115 -.0075 .0025 .0009 |
|
AlM1 .8951 .3128 .8005 .094 .97 .0125 .0148 .0115 -.0075 .0025 .0009 |
|
FeM2 .2380 .2948 .6822 .8665 .91 .0110 .0123 .0115 -.0048 .0028 .0014 |
|
AlM2 .2380 .2948 .6822 .1335 .91 .0110 .0123 .0115 -.0048 .0028 .0014 |
|
P .0544 .3842 .2426 .94 .0128 .0119 .0100 -.0044 .0025 .0015 |
|
S .7016 .2353 .3769 1.35 .0185 .0169 .0174 -.0085 .0074 -.0045 |
|
O2 .7363 .3479 .5281 1.6 .021 .021 .018 -.011 -.001 .005 |
|
Oh7 .0866 .2194 .7057 1.4 .022 .016 .021 -.010 .011 -.005 |
|
Ow1 .3408 .2869 .9787 1.9 .017 .029 .024 -.009 .003 .002 |
|
O3 .0260 .2823 .0691 1.4 .021 .013 .017 -.004 .006 -.002 |
|
Ow4 .4052 .3673 .6493 1.6 .023 .015 .023 -.009 .009 -.003 |
|
Ow5 .9092 .0942 .7935 1.8 .026 .016 .030 -.009 .011 .000 |
|
O6 .1673 .2773 .4078 1.4 .018 .015 .013 .000 .003 .003 |
|
O8 .8625 .5246 .7987 1.6 .019 .020 .022 -.009 .006 .003 |
|
O9 .1041 .5077 .7138 1.5 .018 .019 .019 -.007 .007 .000 |
|
Ow10 .6937 .3772 .8963 1.6 .021 .025 .021 -.015 .011 -.002 |
|
Ow11 .7226 .0121 .9289 2.5 .030 .024 .037 -.009 .009 -.002 |
|
O12 .6188 .3181 .1953 2.3 .033 .046 .018 -.026 -.001 .008 |
|
Ow13 .4221 .0824 .6852 1.9 .021 .016 .028 -.006 .000 .001 |
|
O14 .4044 .8136 .5710 2.0 .032 .022 .033 -.019 .013 -.004 |
|
O15 .1490 .8936 .6358 3.3 .028 .040 .048 -.001 .022 -.009 |
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H1 .4186 .3127 .0234 4.7 |
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H2 .2500 .3610 .0014 4.7 |
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H3 .3625 .4384 .5725 4.7 |
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H4 .4548 .3114 .5731 4.7 |
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H5 .0181 .9930 .2502 4.7 |
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H6 .1648 .9375 .2017 4.7 |
|
H7 .0931 .1308 .6328 4.7 |
|
H8 .3334 .6197 .9963 4.7 |
|
H9 .2869 .5306 .1136 4.7 |
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H10 .2969 .9115 .9752 4.7 |
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H11 .2316 .0852 .0617 4.7 |
|
H12 .4766 .9426 .2518 4.7 |
|
H13 .4142 .9896 .6657 4.7 |
|
|
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|
| |
|
Levinsonite-(Y) |
|
Rouse R C, Peacor D R, Essene E J, Coskren T D, Lauf R J |
| |
Geochimica et Cosmochimica Acta 65 (2001) 1101-1115 |
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The new minerals levinsonite-(Y) [(Y,Nd,Ce)Al(SO4)2(C2O4)*12H2O] and |
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zugshunstite-(Ce) [(Ce,Nd,La)Al(SO4)2(C2O4)*12H2O]: coexisting oxalates with |
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different structures and differentiation of LREE and HREE |
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Locality: Alum Cave Bluff, Great Smoky Mountains National Park, Tennessee |
|
_database_code_amcsd 0012661 |
|
10.289 9.234 11.015 90 108.50 90 P2/n |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Y .75 .51596 .75 .33 1.163 .01178 .0190 .01168 0 .00130 0 |
|
La .75 .51596 .75 .03 1.163 .01178 .0190 .01168 0 .00130 0 |
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Ce .75 .51596 .75 .12 1.163 .01178 .0190 .01168 0 .00130 0 |
|
Pr .75 .51596 .75 .03 1.163 .01178 .0190 .01168 0 .00130 0 |
|
Nd .75 .51596 .75 .23 1.163 .01178 .0190 .01168 0 .00130 0 |
|
Sm .75 .51596 .75 .12 1.163 .01178 .0190 .01168 0 .00130 0 |
|
Eu .75 .51596 .75 .02 1.163 .01178 .0190 .01168 0 .00130 0 |
|
Gd .75 .51596 .75 .08 1.163 .01178 .0190 .01168 0 .00130 0 |
|
Dy .75 .51596 .75 .04 1.163 .01178 .0190 .01168 0 .00130 0 |
|
Al .75 .1708 .25 1.37 .0172 .0166 .0172 0 .0041 0 |
|
S .70722 .68050 .02782 1.46 .0166 .0185 .0184 .0009 .0024 -.0017 |
|
C .9687 .4306 .0180 1.42 .014 .020 .020 .000 .0058 .000 |
|
O1 .6445 .5482 .0546 2.50 .033 .027 .032 -.007 .0071 .004 |
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O2 .9077 .1659 .2016 1.94 .0240 .018 .035 -.0015 .0141 .0034 |
|
O3 .6420 .1731 .0768 2.00 .0221 .034 .0178 .0046 .0036 .0001 |
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O4 .6283 .8082 .0459 2.44 .027 .028 .031 .0094 -.0003 -.011 |
|
O5 .4206 .6185 .1844 2.48 .027 .040 .024 -.007 .0049 -.003 |
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O6 .8492 .6931 .1108 2.33 .018 .036 .028 .002 -.0012 -.001 |
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O7 .8639 .3818 .9395 1.87 .0195 .023 .024 -.0057 .0008 .0010 |
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O8 .0288 .3807 .1271 1.83 .0202 .025 .0216 -.0038 .0035 .0041 |
|
O9 .2019 .3188 .3915 2.15 .031 .032 .0199 -.002 .0086 -.0008 |
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Ow10 .75 .3731 .25 2.25 .039 .016 .028 0 .008 0 |
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Ow11 .75 .9670 .25 1.73 .027 .016 .022 0 .007 0 |
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Ow12 .7798 .0394 .6022 3.35 .047 .045 .039 -.004 .0191 -.003 |
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Ow13 .5263 .0723 .6520 3.36 .041 .030 .063 .001 .026 .006 |
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H1 .508 .370 .765 2 |
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H2 .079 .589 .376 4 |
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H3 .449 .829 .952 4 |
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H4 .171 .868 .520 6 |
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H5 .290 .560 .825 8 |
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H6 .053 .910 .813 6 |
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H7 .045 .122 .888 9 |
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H8 .050 .767 .815 6 |
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H9 .210 .098 .662 8 |
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H10 .670 .063 .800 16 |
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H11 .186 .037 .388 14 |
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H12 .924 .066 .890 12 |
|
|
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|
| |
|
Zugshunstite-(Ce) |
|
Rouse R C, Peacor D R, Essene E J, Coskren T D, Lauf R J |
| |
Geochimica et Cosmochimica Acta 65 (2001) 1101-1115 |
|
The new minerals levinsonite-(Y) [(Y,Nd,Ce)Al(SO4)2(C2O4)*12H2O] and |
|
zugshunstite-(Ce) [(Ce,Nd,La)Al(SO4)2(C2O4)*12H2O]: coexisting oxalates with |
|
different structures and differentiation of LREE and HREE |
|
Locality: Alum Cave Bluff, Great Smoky Mountains National Park, Tennessee |
|
_database_code_amcsd 0012662 |
|
8.718 18.313 13.128 90 93.90 90 C2/c |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ce 0 .00765 .25 .54 .962 .01447 .01339 .00884 0 .00186 0 |
|
La 0 .00765 .25 .09 .962 .01447 .01339 .00884 0 .00186 0 |
|
Pr 0 .00765 .25 .07 .962 .01447 .01339 .00884 0 .00186 0 |
|
Nd 0 .00765 .25 .26 .962 .01447 .01339 .00884 0 .00186 0 |
|
Sm 0 .00765 .25 .04 .962 .01447 .01339 .00884 0 .00186 0 |
|
Al .25 .25 .5 1.20 .0147 .0159 .0154 -.0018 .0022 .0006 |
|
S .77218 .84595 .13528 1.57 .0194 .0218 .0186 -.0018 .0034 -.0053 |
|
C .0584 .0321 .5037 1.37 .020 .017 .015 -.002 .0041 -.0012 |
|
Ow1 0 .1482 .250 2.56 .050 .021 .025 0 -.007 0 |
|
Ow2 .2143 .8127 .1083 1.89 .0330 .0210 .0179 .0065 .0036 -.0023 |
|
O3 .6036 .8530 .1172 3.10 .0215 .042 .054 -.0034 .0021 -.023 |
|
Ow4 .0439 .7625 .9464 1.70 .0149 .0234 .0267 .0007 .0028 -.0041 |
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O5 .0910 .0602 .4214 1.88 .0331 .0252 .0134 -.0108 .0050 -.0001 |
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O6 .8379 .8389 .0364 2.48 .032 .040 .0226 .0020 .0082 -.0074 |
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O7 .8300 .9108 .1903 2.19 .0256 .0299 .028 -.0055 .0046 -.0105 |
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Ow8 .3053 .1692 .4209 1.88 .0224 .0199 .030 -.0036 .0067 -.0066 |
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O9 .1102 .0499 .5907 1.72 .0269 .0238 .0145 -.0080 .0015 -.0013 |
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Ow10 0 .4540 .25 3.37 .037 .035 .059 0 .022 0 |
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Ow11 .2323 .4487 .7601 2.48 .0244 .029 .043 -.0030 .0114 .0044 |
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Ow12 .4051 .1555 .1228 2.27 .0285 .032 .026 -.0009 .0046 .0010 |
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O13 .3090 .2814 .1980 3.45 .078 .028 .026 .010 .006 .0008 |
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H1 .316 .360 .398 5 |
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H2 .293 .299 .332 6 |
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H3 .420 .161 .410 5 |
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H4 .003 .283 .082 5 |
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H5 .353 .151 .065 2.8 |
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H6 .017 .209 .016 2.4 |
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H7 .244 .136 .410 2.4 |
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H8 .317 .088 .204 8 |
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H9 .344 .013 .232 5 |
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H10 .012 .171 .293 6 |
|
H11 .386 .199 .150 3.3 |
|
H12 .013 .426 .195 9 |
|
|
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|
| |
|
Thorikosite |
|
Rouse R C, Dunn P J |
| |
Journal of Solid State Chemistry 57 (1985) 389-395 |
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The structure of thorisokite, a naturally occurring member of the bismuth oxyhalide group |
|
_database_code_amcsd 0013547 |
|
3.919 3.919 12.854 90 90 90 I4/mmm |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Pb 0 0 .1475 .75 2.9 .043 .043 .0052 0 0 0 |
|
Sb 0 0 .1475 .15 2.9 .043 .043 .0052 0 0 0 |
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As 0 0 .1475 .1 2.9 .043 .043 .0052 0 0 0 |
|
O 0 .5 .25 .75 4.4 .09 .09 .003 0 0 0 |
|
OH 0 .5 .25 .25 4.4 .09 .09 .003 0 0 0 |
|
Cl 0 0 .5 5.2 .05 .05 .014 0 0 0 |
|
|
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|
| |
|
Hydroxycalcioromeite |
| |
Rouse R C, Dunn P J, Peacor D R, Wang L |
| |
Journal of Solid State Chemistry 141 (1998) 562-569 |
|
Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
|
cation site splitting, and symmetry reduction in lewisite |
|
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
|
Sample: Fd-3m refinement |
|
_database_code_amcsd 0013952 |
|
10.277 10.277 10.277 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaA .5 .5 .5 .52 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
|
MnA .5 .5 .5 .035 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
|
NaA .5 .5 .5 .005 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
|
Sb3+A' .4835 .4835 .5386 .0542 1.31 .0206 .0206 .0084 -.0117 .0004 .0004 |
|
Sb5+B 0 0 0 .495 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
|
TiB 0 0 0 .38 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
|
FeB 0 0 0 .095 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
|
AlB 0 0 0 .03 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
|
O1 .3242 .125 .125 1.04 .0148 .0124 .0124 0 0 .0074 |
|
OH2 .375 .375 .375 .91 3.30 .0418 .0418 .0418 0 0 0 |
|
|
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|
| |
|
Hydroxycalcioromeite |
| |
Rouse R C, Dunn P J, Peacor D R, Wang L |
| |
Journal of Solid State Chemistry 141 (1998) 562-569 |
|
Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
|
cation site splitting, and symmetry reduction in lewisite |
|
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
|
Sample: F-43m refinement |
|
_database_code_amcsd 0013953 |
|
10.277 10.277 10.277 90 90 90 F-43m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaA .8720 .8720 .8720 .52 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
|
MnA .8720 .8720 .8720 .035 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
|
NaA .8720 .8720 .8720 .005 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
|
Sb3+A' .8918 .8918 .8415 .1083 2.30 .0378 .0378 .0120 -.0342 .0031 .0031 |
|
Sb5+B .37522 .37522 .37522 .495 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
|
TiB .37522 .37522 .37522 .38 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
|
FeB .37522 .37522 .37522 .095 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
|
AlB .37522 .37522 .37522 .03 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
|
O1a .3046 0 0 1.55 .0152 .0219 .0219 0 0 -.0154 |
|
O1b .4512 .25 .25 .46 .0086 .0044 .0044 0 0 -.0030 |
|
OH2a .75 .75 .75 .91 3.33 .0422 .0422 .0422 0 0 0 |
|
OH2b 0 0 0 .91 3.04 .0391 .0391 .0391 0 0 0 |
|
|
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|
| |
|
Hydroxycalcioromeite |
| |
Rouse R C, Dunn P J, Peacor D R, Wang L |
| |
Journal of Solid State Chemistry 141 (1998) 562-569 |
|
Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
|
cation site splitting, and symmetry reduction in lewisite |
|
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
|
Sample: F23 refinement |
|
_database_code_amcsd 0013954 |
|
10.277 10.277 10.277 90 90 90 F23 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaA .8723 .8723 .8723 .52 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
|
MnA .8723 .8723 .8723 .035 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
|
NaA .8723 .8723 .8723 .005 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
|
Sb3+A' .8913 .8920 .8414 .1083 2.32 .0387 .0375 .0120 -.0345 .0021 .0040 |
|
Sb5+B .37519 .37519 .37519 .495 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
|
TiB .37519 .37519 .37519 .38 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
|
FeB .37519 .37519 .37519 .095 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
|
AlB .37519 .37519 .37519 .03 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
|
O1a .3040 0 0 1.55 .0152 .0243 .0192 0 0 -.0156 |
|
O1b .4509 .25 .25 0.48 .0092 .0029 .0059 0 0 -.0029 |
|
OH2a .75 .75 .75 .91 3.29 .0416 .0416 .0416 0 0 0 |
|
OH2b 0 0 0 .91 3.08 .0391 .0391 .0391 0 0 0 |
|
|
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|
| |
|
Hematophanite |
|
Rouse R C |
|
Mineralogical Magazine 39 (1973) 49-53 |
|
Hematophanite, a derivative of the perovskite structure |
|
Locality: Langban, Sweden |
|
_database_code_amcsd 0014458 |
|
3.92 3.92 15.31 90 90 90 P4mm |
|
atom x y z Biso |
|
Pb1 0 0 0 .42 |
|
Pb2 0 0 .237 .95 |
|
Pb3 0 0 .501 .56 |
|
Pb4 0 0 .745 1.1 |
|
Fe1 .5 .5 .363 .5 |
|
Fe2 .5 .5 .619 .5 |
|
Fe3 .5 .5 .870 .5 |
|
O1 .5 0 .339 1.4 |
|
O2 .5 .5 .478 .86 |
|
O3 .5 0 .607 4.0 |
|
O4 .5 .5 .747 1.6 |
|
O5 .5 0 .915 .29 |
|
Cl .5 .5 .121 2.0 |
|
|
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View JMOL 3-D Structure
|
| |
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