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Tuite |
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Sugiyama K, Tokonami M |
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Physics and Chemistry of Minerals 15 (1987) 125-130 |
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Structure and crystal chemistry of a dense polymorph of |
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tricalcium phosphate Ca3(PO4)2: a host to accommodate |
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large lithophile elements in the Earth's mantle |
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_database_code_amcsd 0007447 |
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5.2487 5.2487 18.6735 90 90 120 R-3m |
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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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Ca1 0 0 0 1.24 .0168 .0168 .00066 .0084 0 0 |
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Ca2 0 0 .2036 1.04 .0130 .0130 .00070 .0065 0 0 |
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P 0 0 .4052 .71 .0075 .0075 .00063 .00375 0 0 |
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O1 0 0 .3235 1.38 .0198 .0198 .00062 .0099 0 0 |
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O2 -.1591 .1591 .4327 1.07 .0144 .0144 .00097 .0119 .0000 .0000 |
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In(PO4)*2H2O |
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Sugiyama K, Yu J, Hiraga K, Terasaki O |
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Acta Crystallographica C55 (1999) 279-281 |
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Monoclinic InPO4*2H2O |
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Note: H positions from ICSD |
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_database_code_amcsd 0010317 |
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5.4508 10.2229 8.8830 90 91.50 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) |
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In .40951 .33006 .30193 .00935 .00824 .00931 .01051 -.00023 .00038 -.00048 |
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P -.08927 .14992 .18222 .00841 .0077 .0086 .0090 .0006 .0006 -.0003 |
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O1 .1699 .1722 .2501 .0162 .0101 .0127 .0256 -.0013 -.0039 -.0037 |
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O2 -.1192 .2192 .0299 .0174 .0270 .0166 .0086 .0048 .0028 .0021 |
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O3 -.2793 .2051 .2899 .0139 .0126 .0173 .0121 .0054 .0024 .0009 |
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O4 -.1270 .0014 .1649 .0131 .0104 .0079 .0211 .0014 -.0009 -.0006 |
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Ow1 .0975 .4551 .2896 .0470 .0097 .0117 .120 .0030 .0094 .0103 |
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Ow2 .4439 .3646 .0619 .0258 .0325 .0322 .0125 -.0038 -.0021 -.0006 |
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H1a .124 .533 .286 .051 |
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H1b -.063 .460 .306 .051 |
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H2a .344 .332 -.006 .051 |
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H2b .569 .340 .020 .051 |
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Danburite |
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Sugiyama K, Takeuchi Y |
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Zeitschrift fur Kristallographie 173 (1985) 293-304 |
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Unusual thermal expansion of a B-O bond in the structure of danburite CaB2Si2O8 |
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Locality: Toroku mine, Miyazaki Prefecture, Japan |
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Note: AnisoB's from ICSD |
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Sample: T = 25 C |
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_database_code_amcsd 0010946 |
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8.037 8.757 7.7218 90 90 90 Pnam |
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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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Ca .38555 .07648 .25 .514 .00231 .00156 .00195 .00006 0 0 |
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B .2589 .4192 .4206 .426 .00175 .00149 .00153 -.00005 -.00002 -.00006 |
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Si .05333 .19250 -.05574 .295 .00134 .00092 .00107 -.00002 .00002 -.00004 |
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O1 .19291 .06797 -.00324 .599 .00248 .00138 .00307 .00070 -.00073 -.00044 |
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O2 .12632 .36496 -.04233 .498 .00222 .00123 .00229 -.00040 -.00076 .00008 |
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O3 .39965 .31351 .07820 .490 .00179 .00188 .00181 .00045 .00049 .00020 |
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O4 .5137 .6640 .25 .610 .00294 .00269 .00103 .00070 0 0 |
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O5 .1838 .4282 .25 .590 .00177 .00324 .00134 .00051 0 0 |
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Danburite |
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Sugiyama K, Takeuchi Y |
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Zeitschrift fur Kristallographie 173 (1985) 293-304 |
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Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8 |
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Locality: Toroku mine, Miyazaki Prefecture, Japan |
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Note: AnisoB's from ICSD |
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Sample: T = 208 C |
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_database_code_amcsd 0010947 |
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8.046 8.765 7.734 90 90 90 Pnam |
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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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Ca .38657 .07657 .25 1.066 .00453 .00305 .00454 -.00010 0 0 |
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B .2593 .4190 .4206 .835 .0035 .0025 .0035 -.0001 .0001 -.0002 |
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Si .05381 .19252 -.05598 .638 .00292 .00177 .00257 -.00005 .00001 -.00006 |
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O1 .1930 .0679 -.0038 1.154 .0044 .0028 .0061 .0012 -.0012 -.0006 |
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O2 .1266 .3649 -.0417 1.012 .0046 .0023 .0048 -.0007 -.0015 .0003 |
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O3 .4006 .3138 .0779 .950 .0035 .0032 .0040 .0007 .00079 .0005 |
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O4 .5125 .6651 .25 1.129 .0051 .0046 .0028 .0012 0 0 |
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O5 .1849 .4274 .25 1.116 .0029 .0058 .0034 .0009 0 0 |
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Danburite |
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Sugiyama K, Takeuchi Y |
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Zeitschrift fur Kristallographie 173 (1985) 293-304 |
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Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8 |
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Locality: Toroku mine, Miyazaki Prefecture, Japan |
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Note: AnisoB's from ICSD |
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Sample: T = 407 C |
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_database_code_amcsd 0010948 |
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8.061 8.777 7.745 90 90 90 Pnam |
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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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Ca .38733 .07669 .25 1.336 .00565 .00386 .0056 -.00015 0 0 |
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B .2599 .4190 .4206 .943 .0037 .0029 .0041 .0000 .0002 -.0001 |
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Si .05432 .19252 -.05619 .714 .00307 .00205 .00296 -.00009 .00005 -.00005 |
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O1 .1935 .0683 -.0045 1.405 .0058 .0030 .0075 .0016 -.0013 -.0009 |
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O2 .1270 .3646 -.0413 1.159 .0048 .0026 .0060 -.0009 -.0018 .0005 |
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O3 .4016 .3143 .0776 1.125 .0039 .0039 .0048 .0008 .0008 .0008 |
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O4 .5117 .6658 .25 1.389 .0066 .0054 .0032 .0018 0 0 |
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O5 .1857 .4270 .25 1.341 .0042 .0070 .0032 .0014 0 0 |
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Danburite |
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Sugiyama K, Takeuchi Y |
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Zeitschrift fur Kristallographie 173 (1985) 293-304 |
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Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8 |
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Locality: Toroku mine, Miyazaki Prefecture, Japan |
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Note: AnisoB's from ICSD |
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Sample: T = 618 C |
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_database_code_amcsd 0010949 |
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8.078 8.786 7.762 90 90 90 Pnam |
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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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Ca .3881 .0767 .25 1.726 .0074 .0050 .0071 -.00022 0 0 |
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B .2608 .4189 .4203 1.098 .0047 .0035 .0040 -.0001 .0000 .0000 |
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Si .05489 .19258 -.05643 .899 .0040 .00254 .0036 -.00006 .00008 -.00004 |
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O1 .1938 .0681 -.0052 1.759 .0069 .0037 .0096 .0019 -.0017 -.0010 |
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O2 .1273 .3646 -.0412 1.483 .0064 .0032 .0074 -.0013 -.0024 .0004 |
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O3 .4024 .3145 .0773 1.432 .0052 .0052 .0055 .0012 .0015 .0009 |
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O4 .5116 .6666 .25 1.787 .0084 .0072 .0040 .0024 0 0 |
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O5 .1865 .4259 .25 1.747 .0053 .0095 .0039 .0015 0 0 |
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Danburite |
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Sugiyama K, Takeuchi Y |
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Zeitschrift fur Kristallographie 173 (1985) 293-304 |
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Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8 |
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Locality: Toroku mine, Miyazaki Prefecture, Japan |
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Note: AnisoB's from ICSD |
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Note: x(B) corrected to match reported bond lengths |
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Sample: T = 817 C |
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_database_code_amcsd 0010950 |
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8.092 8.796 7.7768 90 90 90 Pnam |
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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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Ca .3889 .0768 .25 2.127 .0092 .0062 .0085 -.0003 0 0 |
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B .2614 .4191 .4200 1.302 .0052 .0044 .0048 -.0002 .0001 .0001 |
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Si .05545 .19272 -.05656 1.057 .0046 .00314 .0041 -.00014 .00007 -.00020 |
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O1 .1942 .0681 -.0055 2.128 .0084 .0048 .0111 .0025 -.0022 -.0013 |
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O2 .1279 .3642 -.0410 1.802 .0078 .0041 .0087 -.0015 -.0030 .0004 |
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O3 .4031 .3150 .0768 1.704 .0061 .0065 .0061 .0016 .0014 .0008 |
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O4 .5108 .6678 .25 2.165 .0103 .0091 .0040 .0021 0 0 |
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O5 .1878 .4256 .25 2.054 .0062 .0117 .0038 .0019 0 0 |
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Danburite |
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Sugiyama K, Takeuchi Y |
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Zeitschrift fur Kristallographie 173 (1985) 293-304 |
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Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8 |
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Locality: Toroku mine, Miyazaki Prefecture, Japan |
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Note: AnisoB's from ICSD |
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Sample: T = 910 C |
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_database_code_amcsd 0010951 |
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8.101 8.801 7.786 90 90 90 Pnam |
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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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Ca .3892 .0768 .25 2.328 .0099 .0066 .0097 -.0003 0 0 |
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B .2619 .4186 .4197 1.412 .0056 .0042 .0061 -.0003 -.0001 -.0003 |
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Si .05564 .19260 -.05649 1.167 .0050 .00322 .0049 -.00008 -.00007 -.00021 |
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O1 .1944 .0684 -.0061 2.324 .0095 .0048 .0124 .0026 -.0023 -.0016 |
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O2 .1281 .3641 -.0404 1.920 .0087 .0039 .0093 -.0015 -.0031 .0005 |
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O3 .4032 .3151 .0766 1.882 .0067 .0066 .0066 .0017 .0019 .0008 |
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O4 .5102 .6676 .25 2.299 .0112 .0089 .0050 .0024 0 0 |
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O5 .1882 .4250 .25 2.205 .0068 .0116 .0051 .0019 0 0 |
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Conichalcite |
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Sakai S, Yoshiasa A, Sugiyama K, Miyawaki R |
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Journal of Mineralogical and Petrological Sciences 104 (2009) 125-131 |
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Crystal structure and chemistry of conichalcite, CaCu(AsO4)(OH) |
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Locality: Higgins mine, Arizona, USA |
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_database_code_amcsd 0018380 |
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7.3849 5.8379 9.1937 90 90 90 P2_12_12_1 |
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atom x y z occ Uiso |
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Ca .1168 .2706 .4258 .0082 |
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Cu .0050 -.0004 .7494 .96 .0093 |
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Mg .0050 -.0004 .7494 .04 .0093 |
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As .3681 -.2350 .5802 .0081 |
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O1 .1884 -.255 .6983 .011 |
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O2 .541 -.167 .6912 .016 |
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O3 .387 .514 .4908 .015 |
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O4 .355 -.007 .4697 .012 |
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O5 .139 .254 .6814 .010 |
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H .25 .26 .72 .03 |
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Conichalcite |
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Sakai S, Yoshiasa A, Sugiyama K, Miyawaki R |
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Journal of Mineralogical and Petrological Sciences 104 (2009) 125-131 |
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Crystal structure and chemistry of conichalcite, CaCu(AsO4)(OH) |
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Locality: Gozaisho mine, Fukushima, Japan |
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_database_code_amcsd 0018381 |
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7.429 5.852 9.215 90 90 90 P2_12_12_1 |
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atom x y z occ Uiso |
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Ca .1169 .2700 .4253 .0123 |
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Cu .0049 -.0014 .7490 .87 .0167 |
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Mg .0049 -.0014 .7490 .13 .0167 |
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As .3679 -.2355 .5791 .0167 |
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O1 .1895 -.255 .6957 .017 |
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O2 .538 -.171 .690 .025 |
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O3 .387 .515 .488 .022 |
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O4 .355 -.008 .467 .020 |
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O5 .137 .255 .681 .020 |
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H .23 .21 .70 .02 |
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