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Danburite |
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Phillips M W, Gibbs G V, Ribbe P H |
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American Mineralogist 59 (1974) 79-85 |
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The crystal structure of danburite: A comparison with anorthite, albite, and |
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reedmergnerite |
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_database_code_amcsd 0000395 |
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8.038 8.752 7.730 90 90 90 Pnam |
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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 .3854 .0765 .2500 .0018 .0012 .0018 -.0001 .0000 .0000 |
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B1 .2590 .4192 .4201 .0012 .0009 .0016 .0000 .0000 .0000 |
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Si2 .0533 .1924 .9442 .0010 .0007 .0011 .0000 .0000 -.0001 |
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O1 .1930 .0680 .9968 .0023 .0013 .0029 .0004 -.0005 -.0004 |
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O2 .1263 .3650 .9567 .0021 .0012 .0022 -.0003 -.0007 -.0001 |
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O3 .3998 .3135 .0781 .0018 .0016 .0019 .0002 .0003 .0002 |
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O4 .5136 .6636 .2500 .0028 .0023 .0014 .0005 .0000 .0000 |
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O5 .1838 .4282 .2500 .0018 .0026 .0014 .0003 .0000 .0000 |
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Danburite |
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Dunbar C, Machatschki F |
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Zeitschrift fur Kristallographie 76 (1931) 133-145 |
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The structure of danburite, CaB2Si2O8 |
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_cod_database_code 1011048 |
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_database_code_amcsd 0017950 |
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8.75 8.01 7.72 90 90 90 Pbnm |
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atom x y z |
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Ca1 .438 -.125 .25 |
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Si1 .188 .058 -.063 |
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O1 .1 .2 0 |
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O2 .375 .139 -.028 |
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O3 .188 -.083 .083 |
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O4 .188 0 -.25 |
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O5 -.063 .25 -.25 |
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B1 -.063 .188 -.125 |
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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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| Download AMC data (View Text File)
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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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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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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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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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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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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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