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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 |
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Note: sample is from Kimberley, South Africa |
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_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 |
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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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Apophyllite-(KOH) |
|
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 |
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Note: sample is from Kimberley, South Africa |
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_database_code_amcsd 0000617 |
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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 |
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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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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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Filipstadite |
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Dunn P J, Peacor D R, Criddle A J, Stanley C J |
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American Mineralogist 73 (1988) 413-419 |
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Filipstadite, a new Mn-Fe3+-Sb derivative of spinel, from Lanban, Sweden |
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Locality: Langban, Varmland, Sweden |
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Note: cubic subcell, O arbitrarily placed in ideal eutactic position |
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_database_code_amcsd 0001146 |
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8.640 8.640 8.640 90 90 90 Fd3m |
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atom x y z occ |
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Mn .625 .625 .625 .625 |
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Mg .625 .625 .625 .375 |
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Fe 0 0 0 .5 |
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Sb 0 0 0 .5 |
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O .375 .375 .375 |
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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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Dollaseite-(Ce) |
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Peacor D R, Dunn P J |
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American Mineralogist 73 (1988) 838-842 |
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Dollaseite-(Ce) (Magnesium orthite redefined): Structure refinement and |
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implications for F + M2+ substitutions in epidote-group minerals |
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Note: Mg3-x coordinate has been corrected |
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_database_code_amcsd 0001187 |
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8.934 5.721 10.176 90 114.3 90 P2_1/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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Ca1 .7627 .75 .1480 .943 .0142 .0100 .0110 0 .0086 0 |
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Ce1 .7627 .75 .1480 .057 .0142 .0100 .0110 0 .0086 0 |
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Ca2 .5932 .75 .4261 .020 .0072 .0134 .0073 0 .0018 0 |
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Ce2 .5932 .75 .4261 .98 .0072 .0134 .0073 0 .0018 0 |
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Si1 .3439 .75 .0427 .0058 .0083 .0069 0 .0019 0 |
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Si2 .6912 .25 .2784 .0069 .0087 .0079 0 .0036 0 |
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Si3 .1877 .75 .3220 .0064 .0072 .0067 0 .0034 0 |
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Mg1 0 0 0 .995 .0044 .0049 .0063 -.0005 .0024 -.0004 |
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Fe1 0 0 0 .005 .0044 .0049 .0063 -.0005 .0024 -.0004 |
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Al2 0 0 .5 .985 .0057 .0077 .0069 .0005 .0022 .0001 |
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Fe2 0 0 .5 .015 .0057 .0077 .0069 .0005 .0022 .0001 |
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Mg3 .3115 .25 .2127 .872 .0045 .0074 .0057 0 -.0009 0 |
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Fe3 .3115 .25 .2127 .128 .0045 .0074 .0057 0 -.0009 0 |
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O1 .2450 .9917 .0369 .0082 .0084 .0087 .0011 .0022 .0010 |
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O2 .3120 .9743 .3615 .0104 .0104 .0078 -.0016 .0028 -.0012 |
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O3 .8020 .0153 .3336 .0109 .0079 .0108 .0008 .0004 -.0008 |
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F4 .0607 .25 .1457 .87 .0084 .0111 .0074 0 .0023 0 |
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O4 .0607 .25 .1457 .13 .0084 .0111 .0074 0 .0023 0 |
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O5 .0455 .75 .1564 .0061 .0122 .0044 0 .0004 0 |
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O6 .0768 .75 .4172 .0106 .0099 .0141 0 .0080 0 |
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O7 .5174 .75 .1806 .0053 .0152 .0088 0 -.0006 0 |
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O8 .5474 .25 .3324 .0050 .0306 .0147 0 .0038 0 |
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O9 .6154 .25 .1008 .0098 .0267 .0050 0 .0025 0 |
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O10 .0917 .25 .4342 .0069 .0123 .0085 0 .0040 0 |
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H .068 .25 .333 .02 |
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|
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Defernite |
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Peacor D R, Sarp H, Dunn P J, Innes J, Nelen J A |
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American Mineralogist 73 (1988) 888-893 |
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Defernite from the Kombat mine, Namibia: A second occurence, structure |
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refinement, and crystal chemistry |
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_database_code_amcsd 0001193 |
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17.82 22.76 3.629 90 90 90 Pnam |
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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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Ca1 .7112 .0826 .25 .0165 .0234 .0123 -.0013 0 0 |
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Ca2 .5322 .4276 .25 .0174 .0179 .0112 -.0019 0 0 |
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Ca3 .3711 .1788 .25 .0245 .0174 .010 -.0019 0 0 |
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Ca4 .6214 .6586 .25 .0172 .0187 .0106 -.0005 0 0 |
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Ca5 .7702 .9078 .25 .0183 .0226 .0125 -.0026 0 0 |
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Ca6 .9748 .5756 .25 .0156 .0195 .0130 -.0001 0 0 |
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C1 .3710 .4712 .25 .0087 .0212 .0076 .0089 0 0 |
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C2 .8685 .4689 .25 .74 .0089 .0088 .0334 .0037 0 0 |
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Si .8685 .4689 .25 .26 .0089 .0088 .0334 -.0037 0 0 |
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OH1 .1532 .1113 .25 .0105 .0403 .0230 .0000 0 0 |
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OH2 .7162 .8154 .25 .0228 .0297 .0165 -.0039 0 0 |
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OH3 .0889 .3840 .25 .0255 .0253 .0095 .0039 0 0 |
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OH4 .2509 .8573 .25 .0171 .0298 .0132 -.0043 0 0 |
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OH5 .0470 .6620 .25 .0175 .0233 .0139 -.0007 0 0 |
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OH6 .4021 .2790 .25 .0342 .0122 .0113 .0023 0 0 |
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OH7 .4957 .6310 .25 .0180 .0212 .0096 -.0021 0 0 |
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O1C1 .3811 .4141 .25 .0394 .0086 .0167 -.0010 0 0 |
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O2C1 .4325 .5039 .25 .0121 .0279 .0131 -.0027 0 0 |
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O3C1 .3059 .4931 .25 .0181 .0312 .0573 -.0027 0 0 |
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O1C2 .9477 .4633 .25 .0351 .0318 .0170 .0116 0 0 |
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O2C2 .8220 .4227 .25 .88 .0111 .0151 .0643 .0001 0 0 |
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O3C2 .8435 .5267 .25 .88 .0184 .0189 .0177 -.0016 0 0 |
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OH8 .3918 .7484 .25 .39 .0426 .0007 .3496 .0024 0 0 |
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OH9 .3622 .7499 .0571 .12 .0338 |
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OH10 .1294 .2514 .25 .08 .0142 |
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OH11 .0810 .2415 .0935 .16 .0331 |
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|
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| |
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Wiserite |
|
Pertlik F, Dunn P J |
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American Mineralogist 74 (1989) 1351-1354 |
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Crystal structure of wiserite |
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_database_code_amcsd 0001283 |
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20.192 20.192 3.281 90 90 90 *P4/n |
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-.25 .25 0 |
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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 0 0 0 0.0177 0.0188 0.0255 -.0004 -.0002 -.0012 |
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Mn2 .26828 .03228 .95605 0.0098 0.0109 0.0125 -.0005 -.0001 -.0003 |
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Mn3 .11177 .08627 .46820 0.0097 0.0117 0.0124 .0001 -.0002 -.0004 |
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Mn4 .24573 .88625 .43468 0.0187 0.0137 0.0170 -.0001 -.0045 .0020 |
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B1 .9589 .1203 .4130 0.0106 0.0091 0.0087 .0011 -.0020 .0001 |
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B2 .8637 .0487 .1100 0.0063 0.0111 0.0105 .0009 -.0009 -.0016 |
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OH1 .1085 .1555 .9665 0.0129 0.0092 0.0169 .0021 .0005 -.0012 |
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OH2 .2174 .0811 .4596 0.0099 0.0123 0.0143 .0006 -.0008 -.0010 |
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O1 .8952 .1051 .2650 0.0104 0.0086 0.0258 .0013 -.0041 -.0063 |
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O2 .3146 .9717 .4601 0.0074 0.0134 0.0142 .0016 .0015 -.0020 |
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O3 .0032 .0707 .4817 0.0076 0.0089 0.0150 .0007 -.0018 .0000 |
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O4 .2038 .9437 .9416 0.0073 0.0138 0.0157 .0002 .0003 .0004 |
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O5 .1034 .0078 .9724 0.0092 0.0098 0.0161 .0010 -.0013 -.0010 |
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O6 .2980 .8168 .7822 0.0335 0.1147 0.0604 .0417 .0248 .0640 |
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Mg1 .75 .25 0 .5 0.0086 0.0086 0.0331 0 0 0 |
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Si1 .75 .25 0 .5 0.0086 0.0086 0.0331 0 0 0 |
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Cl1 .75 .75 .7714 .2 .0423 |
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Cl2 .75 .75 .2709 .2 .0463 |
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Cl3 .75 .75 .5230 .2 .0367 |
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Cl4 .75 .75 .0206 .2 .0592 |
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|
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Sclarite |
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Grice J D, Dunn P J |
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American Mineralogist 74 (1989) 1355-1359 |
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Sclarite, a new mineral from Franklin, New Jersey, with essential octahedrally |
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and tetrahedrally coordinated zinc: Description and structure refinement |
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_database_code_amcsd 0001284 |
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16.110 5.432 15.041 90 95.490 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn1 .4097 .2546 .2796 0.0191 0.0079 0.0118 -.0002 0.0055 0.0006 |
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Zn2 .1851 .2697 .1980 0.0185 0.0086 0.0094 .0002 0.0068 0.0011 |
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Zn3 .0386 .2460 .3615 0.0181 0.0082 0.0066 -.0005 0.0053 0.0000 |
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Zn4 .25 .2855 0 0.0235 0.0149 0.0059 0 0.0055 0 |
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C .3757 .4185 .4770 0.015 0.013 0.007 -0.003 0.006 -0.003 |
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O1 .0740 .2491 .4933 0.031 0.014 0.005 -0.008 0.003 0.001 |
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O2 .4759 .0945 .1752 0.023 0.007 0.009 0.000 0.005 0.000 |
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O3 .1197 .0812 .2901 0.018 0.010 0.004 -0.001 0.005 -0.002 |
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O4 .0675 .4341 .1445 0.021 0.009 0.004 -0.003 0.003 -0.002 |
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O5 .2442 .4702 .1064 0.022 0.013 0.004 0.000 0.007 0.002 |
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O6 .3457 .0704 .0314 0.033 0.026 0.010 0.013 0.005 -0.005 |
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O7 .3518 .4306 .3924 0.021 0.014 0.005 0.000 0.003 0.001 |
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O8 .2990 .0848 .2238 0.017 0.009 0.007 -0.001 0.005 0.002 |
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H26 .440 .160 .126 .040 |
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H35 .164 .060 .342 .040 |
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H41 .070 .472 .078 .040 |
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H57 .285 .112 .410 .040 |
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H86 .313 .048 .162 .040 |
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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 |
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the gismondine group |
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_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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| |
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Cianciulliite |
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Grice J D, Dunn P J |
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American Mineralogist 76 (1991) 1711-1747 |
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The crystal structure of cianciulliite, Mn(Mg,Mn)2Zn2(OH)10*2-4H2O |
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_database_code_amcsd 0001413 |
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15.405 6.344 5.562 90 101.23 90 C2/m |
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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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Mn 0 0 0 .0209 .0087 .0102 0 .0043 0 |
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Mg 0 .2536 .5 .0210 .0070 .0100 0 .0053 0 |
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Zn .6187 0 .0705 .0200 .0105 .0112 0 .0034 0 |
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O1 .0671 0 .371 .020 .018 .019 0 .004 0 |
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O2 .5777 0 .385 .024 .011 .010 0 .007 0 |
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O3 .7485 0 .166 .024 .064 .017 0 .006 0 |
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O4 .4175 .2538 .1282 .020 .010 .013 -.003 .002 -.004 |
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O5 .2479 .064 .315 .032 .033 .018 .001 .008 .003 |
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|
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Attakolite |
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Grice J D, Dunn P J |
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American Mineralogist 77 (1992) 1285-1291 |
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Attakolite: New data and crystal-structure determination |
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_database_code_amcsd 0001542 |
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17.188 11.477 7.322 90 113.83 90 C2/m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 0 .2592 0 .0109 .0146 .0101 0 .0063 0 |
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Mn .2870 0 .0488 .0054 .0116 .0125 0 .0013 0 |
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Al1 .1329 .3670 .4964 .0071 .0058 .0071 -.0009 .0027 .0006 |
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Al2 .1190 .1292 .7685 .0068 .0060 .0064 -.0006 .0024 .0000 |
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Si .0515 0 .3308 .0062 .0061 .0057 0 .0020 0 |
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P1 .4664 0 .2349 .0061 .0071 .0070 0 .0030 0 |
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P2 .2094 .2534 .1948 .0056 .0057 .0060 -.0001 .0025 -.0003 |
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O1 .4068 0 .3532 .008 .012 .011 0 .0056 0 |
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O2 .4045 0 .0169 .010 .018 .008 0 .0027 0 |
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O3 -.0057 -.1135 .2474 .0081 .0082 .0091 -.0002 .0030 -.0003 |
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O4 .2691 .1472 .2618 .0070 .0072 .0073 .0013 .0020 -.0005 |
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O5 .2621 .3610 .1893 .0083 .0076 .0112 -.0006 .0041 .0009 |
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O6 .1629 .2742 .3297 .0118 .0104 .0119 -.0006 .0084 -.0016 |
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O7 .0948 0 -.4268 .011 .007 .009 0 .004 0 |
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O8 .5228 -.1091 .2854 .0079 .0076 .0113 .0010 .0034 -.0001 |
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O9 .1395 .2315 -.0145 .0078 .0096 .0074 .0006 .0018 -.0012 |
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O11 .1258 0 .2566 .015 .020 .012 0 .009 0 |
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O12 .1770 .5 .4372 .012 .009 .009 0 .007 0 |
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O13 .0884 .2440 .5809 .0051 .0109 .0070 -.0019 .0004 .0015 |
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O14 .1546 0 -.0609 .010 .007 .006 .008 .004 0 |
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H1 .339 .5 -.321 0.03 |
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H2 .682 0 .357 0.03 |
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H3 .555 -.226 .510 0.03 |
|
H4 .152 0 .021 0.03 |
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|
| Download AMC data (View Text File)
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Johninnesite |
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Grice J D, Dunn P J |
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American Mineralogist 79 (1994) 991-995 |
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Johninnesite: Crystal-structure determination and its relationship to other |
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arsenosilicates |
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_database_code_amcsd 0001674 |
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10.485 11.065 9.654 107.11 81.17 111.86 P-1 |
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atom x y z Uiso |
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Na .5148 .6095 .2781 .0043 |
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Mn1 .3833 .0444 .4424 .0022 |
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Mn2 .6091 .9604 .2075 .0023 |
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Mn3 .3620 .0309 .1115 .0024 |
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Mn4 .0100 .7729 .4284 .0023 |
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Mn5 0 0 0 .0028 |
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Mn6 .9874 .2380 .2521 .0026 |
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Mg1 .0137 .7609 .0853 .0024 |
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Mg2 -.0015 .4990 .1684 .0027 |
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Mg3 0 .5 .5 .0027 |
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As .8285 .9304 .3328 .0028 |
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Si1 .2842 .2735 .0550 .0023 |
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Si2 .2838 .2735 .3620 .0025 |
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Si3 .7221 .4996 .3740 .0022 |
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Si4 .7254 .4995 .0528 .0022 |
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Si5 .7100 .2606 -.2110 .0021 |
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Si6 .7041 .2587 .4788 .0022 |
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O1 .8665 .0267 .2097 .0028 |
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O2 .9073 .8161 .2867 .0034 |
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O3 .6515 .8454 .3337 .0024 |
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O4 .1471 -.0270 .4943 .0030 |
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O5 .3372 .3945 -.0310 .0029 |
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O6 -.1172 .7903 .9509 .0024 |
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O7 .3604 .1647 -.0085 .0022 |
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O8 .3258 .3509 .2279 .0028 |
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O9 .3609 .1649 .3234 .0025 |
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O10 .1177 .2121 .3777 .0028 |
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O11 .3410 .3955 .5112 .0029 |
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O12 -.3413 -.6453 -.5880 .0031 |
|
O13 .8881 .5522 .3678 .0023 |
|
O14 -.3351 -.5200 -.7847 .0029 |
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O15 .8924 .5499 .0387 .0024 |
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O16 .6625 .3556 -.0620 .0030 |
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O17 .8742 .2937 -.2155 .0022 |
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O18 .6171 .1037 -.2326 .0019 |
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O19 -.3274 -.6927 -.3429 .0030 |
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O20 .6098 .1025 .4265 .0017 |
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O21 .8684 .2896 .4524 .0025 |
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OH1 .1354 .9606 .1205 .0029 |
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OH2 .0973 .4506 .2998 .0024 |
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OH3 .8845 .2918 .1158 .0025 |
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OH4 .5998 .0996 .0981 .0027 |
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Pinalite |
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Grice J D, Dunn P J |
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American Mineralogist 85 (2000) 806-809 |
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Crystal-structure determination of pinalite |
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_database_code_amcsd 0002460 |
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11.073 13.067 5.617 90 90 90 Amam |
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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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Pb1 .4678 .3489 0 .0187 .0202 .0131 .0016 0 0 |
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Pb2 .75 .4002 -.5 .0214 .0216 .0071 0 0 0 |
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W .75 .2350 0 .0164 .0190 .0068 0 0 0 |
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O1 .632 .270 .232 .0185 .0235 .0100 -.0044 -.0015 .0022 |
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O2 .75 .105 0 .0324 .0397 .0370 0 0 0 |
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Cl1 .5 .5 -.5 .0141 .0474 .0428 .0061 0 0 |
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Cl2 .75 .475 0 .0251 .0379 .0155 0 0 0 |
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Poudretteite |
|
Grice J D, Ercit T S, Van Velthuizen J, Dunn P J |
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The Canadian Mineralogist 25 (1987) 763-766 |
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Poudretteite, KNa2B3Si12O30, a new member of the osumilite group from |
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Mont Saint-Hilaire, Quebec, and its crystal structure |
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Locality: Mont Saint-Hilaire, Quebec, Canada |
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_database_code_amcsd 0005217 |
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10.253 10.253 13.503 90 90 120 P6/mcc |
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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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K 0 0 .25 .0164 .0164 .0205 .0082 0 0 |
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Na 1/3 2/3 .25 .0105 .0105 .0235 .0052 0 0 |
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B 0 .5 .25 .0093 .0081 .0070 .0047 0 0 |
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Si .06952 .33761 .11333 .0062 .0074 .0060 .0036 .0002 -.0006 |
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O1 .0821 .3921 0 .0225 .0156 .0054 .0103 0 0 |
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O2 .1892 .2820 .1333 .0110 .0156 .0165 .0091 -.0017 -.0033 |
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O3 .1004 .4710 .1873 .0097 .0104 .0077 .0051 .0012 -.0029 |
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Samfowlerite |
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Rouse R C, Peacor D R, Dunn P J, Su S-C, Chi P H, Yeates H |
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The Canadian Mineralogist 32 (1994) 43-53 |
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Samfowlerite, a new Ca Mn Zn beryllosilicate mineral |
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from Franklin, New Jersey: Its characterization and crystal structure |
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Locality: Franklin, New Jersey, USA |
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_database_code_amcsd 0005361 |
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9.068 17.992 14.586 90 104.86 90 P2_1/c |
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atom x y z occ Biso |
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Ca1 .3391 .1902 .3203 .75 |
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Ca2 .6542 .1005 .1731 .70 |
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Ca3 .9429 .1852 .0317 .70 |
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Ca4 .7377 .1899 .6241 1.32 |
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Ca5 .0524 .1136 .4621 .76 |
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Ca6 .2282 .0994 .8885 .70 |
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Ca7 .4747 .0922 .7523 .86 |
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Mn1 .2826 .0030 .3548 .87 |
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Mn2 0 0 0 .90 |
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Zn1 .3555 .2475 .0798 .65 |
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Zn2 .6715 .0551 .4198 .38 .69 |
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Be2 .6715 .0551 .4198 .62 .69 |
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Be1 .9596 .2434 .7971 .7 |
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Be2 .0376 .0514 .2157 .8 |
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Be3 .6507 .0454 .9426 .5 |
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Si1 .2903 .0886 .1404 .46 |
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Si2 .1207 .1862 .6657 .56 |
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Si3 .8730 .0936 .8392 .50 |
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Si4 .4687 .0910 .5446 .61 |
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Si5 .1120 .0169 .6612 .62 |
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Si6 .7158 .2016 .3633 .73 |
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Si7 .5374 .1889 .9532 .55 |
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O1 .3322 .0955 .4497 .8 |
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O2 .2689 .1827 .7539 .6 |
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O3 .7430 .0924 .7422 .7 |
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O4 .2521 .0182 .7523 .8 |
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O5 .1474 .2208 .5693 .6 |
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O6 .6414 .0838 .5299 1.2 |
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O7 .2197 .0792 .2327 .8 |
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O8 .9173 .1113 .1668 .8 |
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O9 .1547 .0946 .0429 .7 |
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O10 .0347 .0291 .3243 .6 |
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O11 .4776 .1636 .6125 .8 |
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O12 .8505 .0181 .4324 1.9 |
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O13 .6737 .0174 .0476 .7 |
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O14 .9792 .2322 .6872 .8 |
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O15 .6610 .1971 .0529 .8 |
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O16 .8385 .1989 .4625 .9 |
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O17 .0924 .2017 .3526 .6 |
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O18 .7869 .2214 .2752 1.1 |
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O19 .4052 .0200 .1369 .7 |
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O20 .0540 .1026 .6326 1.3 |
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O21 .9796 .1667 .8568 .8 |
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O22 .5833 .2356 .8680 1.0 |
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O23 .9917 .0240 .8502 .5 |
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O24 .3950 .1626 .1627 .8 |
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O25 .5079 .1045 .9148 .7 |
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O26 .6195 .1255 .3362 1.5 |
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O27 .8090 .0844 .9351 .7 |
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O28 .3687 .2201 .9526 .7 |
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O29 .4615 .0203 .6150 .8 |
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H1 .948 .145 .195 1.0 |
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H2 .148 .229 .390 1.0 |
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H3 .597 .009 .050 1.0 |
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Thorikosite |
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Rouse R C, Dunn P J |
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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 |
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_database_code_amcsd 0013547 |
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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) |
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Pb 0 0 .1475 .75 2.9 .043 .043 .0052 0 0 0 |
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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 |
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O 0 .5 .25 .75 4.4 .09 .09 .003 0 0 0 |
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OH 0 .5 .25 .25 4.4 .09 .09 .003 0 0 0 |
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Cl 0 0 .5 5.2 .05 .05 .014 0 0 0 |
|
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Hydroxycalcioromeite |
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Rouse R C, Dunn P J, Peacor D R, Wang L |
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Journal of Solid State Chemistry 141 (1998) 562-569 |
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Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
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cation site splitting, and symmetry reduction in lewisite |
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Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
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Sample: Fd-3m refinement |
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_database_code_amcsd 0013952 |
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10.277 10.277 10.277 90 90 90 *Fd3m |
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.125 .125 .125 |
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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) |
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CaA .5 .5 .5 .52 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
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MnA .5 .5 .5 .035 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
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NaA .5 .5 .5 .005 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
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Sb3+A' .4835 .4835 .5386 .0542 1.31 .0206 .0206 .0084 -.0117 .0004 .0004 |
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Sb5+B 0 0 0 .495 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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TiB 0 0 0 .38 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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FeB 0 0 0 .095 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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AlB 0 0 0 .03 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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O1 .3242 .125 .125 1.04 .0148 .0124 .0124 0 0 .0074 |
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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 |
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Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
|
cation site splitting, and symmetry reduction in lewisite |
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Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
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Sample: F-43m refinement |
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_database_code_amcsd 0013953 |
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10.277 10.277 10.277 90 90 90 F-43m |
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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) |
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CaA .8720 .8720 .8720 .52 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
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MnA .8720 .8720 .8720 .035 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
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NaA .8720 .8720 .8720 .005 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
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Sb3+A' .8918 .8918 .8415 .1083 2.30 .0378 .0378 .0120 -.0342 .0031 .0031 |
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Sb5+B .37522 .37522 .37522 .495 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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TiB .37522 .37522 .37522 .38 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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FeB .37522 .37522 .37522 .095 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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AlB .37522 .37522 .37522 .03 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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O1a .3046 0 0 1.55 .0152 .0219 .0219 0 0 -.0154 |
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O1b .4512 .25 .25 .46 .0086 .0044 .0044 0 0 -.0030 |
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OH2a .75 .75 .75 .91 3.33 .0422 .0422 .0422 0 0 0 |
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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 |
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Sample: F23 refinement |
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_database_code_amcsd 0013954 |
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10.277 10.277 10.277 90 90 90 F23 |
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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) |
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CaA .8723 .8723 .8723 .52 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
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MnA .8723 .8723 .8723 .035 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
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NaA .8723 .8723 .8723 .005 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
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Sb3+A' .8913 .8920 .8414 .1083 2.32 .0387 .0375 .0120 -.0345 .0021 .0040 |
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Sb5+B .37519 .37519 .37519 .495 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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TiB .37519 .37519 .37519 .38 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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FeB .37519 .37519 .37519 .095 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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AlB .37519 .37519 .37519 .03 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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O1a .3040 0 0 1.55 .0152 .0243 .0192 0 0 -.0156 |
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O1b .4509 .25 .25 0.48 .0092 .0029 .0059 0 0 -.0029 |
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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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|
| |
|
Ganomalite |
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Dunn P J, Peacor D R, Valley J W, Randall C A |
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Mineralogical Magazine 49 (1985) 579-582 |
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Ganomalite from Franklin, New Jersey, and Jakobsberg, Sweden: |
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New chemical and crystallographic data |
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Note: structure from ICSD |
|
_database_code_amcsd 0014481 |
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9.85 9.85 10.13 90 90 120 P-6 |
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atom x y z Biso |
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Pb1 .2690 .2697 .1779 1.6 |
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Pb2 .2628 .0096 .5 1.6 |
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Ca1 1/3 2/3 .3382 1.0 |
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Ca2 2/3 1/3 .3195 1.0 |
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Ca3 1/3 2/3 0 1.8 |
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Mn1 2/3 1/3 0 2.2 |
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Si1 .0257 .4067 .1497 1.1 |
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Si2 .4068 .3883 .5 .06 |
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O1 .0762 .3079 .2571 .6 |
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O2 .1341 .5900 .1675 1.0 |
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O3 .8391 .3702 .1513 3.4 |
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O4 .0737 .3776 0 .0 |
|
O5 .3516 .5028 .5 .1 |
|
O6 .5945 .4728 .5 .3 |
|
O7 .3582 .2644 .3864 1.0 |
|
|
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|
| |
|
Iowaite |
|
Braithwaite R S W, Dunn P J, Pritchard R G, Paar W H |
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Mineralogical Magazine 58 (1994) 79-85 |
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Iowaite, a re-investigation |
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Locality: Palabora open pit mine, Phalaborwa, Transvaal |
|
_database_code_amcsd 0014506 |
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3.1183 3.1183 24.113 90 90 120 R-3m |
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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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Mg 0 0 0 .75 .0077 .0077 .0268 .0039 0 0 |
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Fe 0 0 0 .25 .0077 .0077 .0268 .0039 0 0 |
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O 1/3 2/3 .04206 .0166 .0166 .0191 .0058 0 0 |
|
H 1/3 2/3 .0670 .010 |
|
Cl .2105 .7895 1/6 .0417 .245 .232 .046 0 0 .017 |
|
Wat .2105 .7895 1/6 .0833 .245 .232 .046 0 0 .017 |
|
|
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|
| |
|
Alvanite |
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Pertlik F, Dunn P J |
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Neues Jahrbuch fur Mineralogie, Monatshefte 1990 (1990) 385-392 |
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Crystal structure of alvanite, (Zn,Ni)Al4(VO3)2(OH)12*2H2O, the |
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first example of an unbranched zweier-single chain vanadate in nature |
|
_database_code_amcsd 0014847 |
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17.808 5.132 8.881 90 92.11 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn 0 .5 .5 .0302 .0107 .0153 -.0018 .0013 -.0013 |
|
All .9982 .9986 .3263 .0172 .0063 .0120 -.0005 .0010 -.0021 |
|
Al2 .0019 .5009 .8398 .0193 .0065 .0130 .0037 .0016 -.0014 |
|
V .2428 .1159 .1363 .0183 .0141 .0242 -.0006 .0002 .0009 |
|
O1 .2913 .8406 .2264 .0224 .0190 .0266 -.0006 -.0015 .0040 |
|
O2 .1703 .0081 .0340 .0188 .0219 .0265 .0032 -.0006 -.0041 |
|
O3 .2997 .2634 .0264 .0245 .0396 .0344 .0004 .0056 .0036 |
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Ohl .0574 .3178 .6824 .0100 .0067 .0171 -.0053 -.0006 .0012 |
|
Oh2 .4473 .3602 .9979 .0092 .0046 .0214 .0066 -.0010 .0010 |
|
Oh3 .9463 .6826 .6775 .0156 .0093 .0088 .0071 .0056 .0003 |
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Oh4 .0576 .3892 .0056 .0184 .0176 .0136 -.0017 .0016 .0018 |
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Oh5 .0576 .8046 .8120 .0212 .0041 .0138 -.0054 -.0076 .0047 |
|
Oh6 .9471 .1983 .8001 .0260 .0129 .0137 -.0012 .0128 .0018 |
|
Oh7 .2092 .2199 .6995 .0606 .0655 .0443 .0060 -.0055 .0068 |
|
Hl .105 .311 .689 .02 |
|
H2 .408 .362 .997 .02 |
|
H3 .101 .311 .328 .02 |
|
H4 .087 .391 .005 .02 |
|
H5 .088 .875 .853 .02 |
|
H6 .080 .841 .162 .02 |
|
Hwl .772 .819 .231 .02 |
|
Hw2 .786 .786 .367 .02 |
|
|
| Download AMC data (View Text File)
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|
| |
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