Danburite
Phillips M W, Gibbs G V, Ribbe P H
American Mineralogist 59 (1974) 79-85
The crystal structure of danburite: A comparison with anorthite, albite, and
reedmergnerite
_database_code_amcsd 0000395
8.038 8.752 7.730 90 90 90 Pnam
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca .3854 .0765 .2500 .0018 .0012 .0018 -.0001 .0000 .0000
B1 .2590 .4192 .4201 .0012 .0009 .0016 .0000 .0000 .0000
Si2 .0533 .1924 .9442 .0010 .0007 .0011 .0000 .0000 -.0001
O1 .1930 .0680 .9968 .0023 .0013 .0029 .0004 -.0005 -.0004
O2 .1263 .3650 .9567 .0021 .0012 .0022 -.0003 -.0007 -.0001
O3 .3998 .3135 .0781 .0018 .0016 .0019 .0002 .0003 .0002
O4 .5136 .6636 .2500 .0028 .0023 .0014 .0005 .0000 .0000
O5 .1838 .4282 .2500 .0018 .0026 .0014 .0003 .0000 .0000
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Danburite
Dunbar C, Machatschki F
Zeitschrift fur Kristallographie 76 (1931) 133-145
The structure of danburite, CaB2Si2O8
_cod_database_code 1011048
_database_code_amcsd 0017950
8.75 8.01 7.72 90 90 90 Pbnm
atom x y z
Ca1 .438 -.125 .25
Si1 .188 .058 -.063
O1 .1 .2 0
O2 .375 .139 -.028
O3 .188 -.083 .083
O4 .188 0 -.25
O5 -.063 .25 -.25
B1 -.063 .188 -.125
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Danburite
Sugiyama K, Takeuchi Y
Zeitschrift fur Kristallographie 173 (1985) 293-304
Unusual thermal expansion of a B-O bond in the structure of danburite CaB2Si2O8
Locality: Toroku mine, Miyazaki Prefecture, Japan
Note: AnisoB's from ICSD
Sample: T = 25 C
_database_code_amcsd 0010946
8.037 8.757 7.7218 90 90 90 Pnam
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca .38555 .07648 .25 .514 .00231 .00156 .00195 .00006 0 0
B .2589 .4192 .4206 .426 .00175 .00149 .00153 -.00005 -.00002 -.00006
Si .05333 .19250 -.05574 .295 .00134 .00092 .00107 -.00002 .00002 -.00004
O1 .19291 .06797 -.00324 .599 .00248 .00138 .00307 .00070 -.00073 -.00044
O2 .12632 .36496 -.04233 .498 .00222 .00123 .00229 -.00040 -.00076 .00008
O3 .39965 .31351 .07820 .490 .00179 .00188 .00181 .00045 .00049 .00020
O4 .5137 .6640 .25 .610 .00294 .00269 .00103 .00070 0 0
O5 .1838 .4282 .25 .590 .00177 .00324 .00134 .00051 0 0
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Danburite
Sugiyama K, Takeuchi Y
Zeitschrift fur Kristallographie 173 (1985) 293-304
Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8
Locality: Toroku mine, Miyazaki Prefecture, Japan
Note: AnisoB's from ICSD
Sample: T = 208 C
_database_code_amcsd 0010947
8.046 8.765 7.734 90 90 90 Pnam
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca .38657 .07657 .25 1.066 .00453 .00305 .00454 -.00010 0 0
B .2593 .4190 .4206 .835 .0035 .0025 .0035 -.0001 .0001 -.0002
Si .05381 .19252 -.05598 .638 .00292 .00177 .00257 -.00005 .00001 -.00006
O1 .1930 .0679 -.0038 1.154 .0044 .0028 .0061 .0012 -.0012 -.0006
O2 .1266 .3649 -.0417 1.012 .0046 .0023 .0048 -.0007 -.0015 .0003
O3 .4006 .3138 .0779 .950 .0035 .0032 .0040 .0007 .00079 .0005
O4 .5125 .6651 .25 1.129 .0051 .0046 .0028 .0012 0 0
O5 .1849 .4274 .25 1.116 .0029 .0058 .0034 .0009 0 0
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Danburite
Sugiyama K, Takeuchi Y
Zeitschrift fur Kristallographie 173 (1985) 293-304
Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8
Locality: Toroku mine, Miyazaki Prefecture, Japan
Note: AnisoB's from ICSD
Sample: T = 407 C
_database_code_amcsd 0010948
8.061 8.777 7.745 90 90 90 Pnam
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca .38733 .07669 .25 1.336 .00565 .00386 .0056 -.00015 0 0
B .2599 .4190 .4206 .943 .0037 .0029 .0041 .0000 .0002 -.0001
Si .05432 .19252 -.05619 .714 .00307 .00205 .00296 -.00009 .00005 -.00005
O1 .1935 .0683 -.0045 1.405 .0058 .0030 .0075 .0016 -.0013 -.0009
O2 .1270 .3646 -.0413 1.159 .0048 .0026 .0060 -.0009 -.0018 .0005
O3 .4016 .3143 .0776 1.125 .0039 .0039 .0048 .0008 .0008 .0008
O4 .5117 .6658 .25 1.389 .0066 .0054 .0032 .0018 0 0
O5 .1857 .4270 .25 1.341 .0042 .0070 .0032 .0014 0 0
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Danburite
Sugiyama K, Takeuchi Y
Zeitschrift fur Kristallographie 173 (1985) 293-304
Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8
Locality: Toroku mine, Miyazaki Prefecture, Japan
Note: AnisoB's from ICSD
Sample: T = 618 C
_database_code_amcsd 0010949
8.078 8.786 7.762 90 90 90 Pnam
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca .3881 .0767 .25 1.726 .0074 .0050 .0071 -.00022 0 0
B .2608 .4189 .4203 1.098 .0047 .0035 .0040 -.0001 .0000 .0000
Si .05489 .19258 -.05643 .899 .0040 .00254 .0036 -.00006 .00008 -.00004
O1 .1938 .0681 -.0052 1.759 .0069 .0037 .0096 .0019 -.0017 -.0010
O2 .1273 .3646 -.0412 1.483 .0064 .0032 .0074 -.0013 -.0024 .0004
O3 .4024 .3145 .0773 1.432 .0052 .0052 .0055 .0012 .0015 .0009
O4 .5116 .6666 .25 1.787 .0084 .0072 .0040 .0024 0 0
O5 .1865 .4259 .25 1.747 .0053 .0095 .0039 .0015 0 0
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Danburite
Sugiyama K, Takeuchi Y
Zeitschrift fur Kristallographie 173 (1985) 293-304
Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8
Locality: Toroku mine, Miyazaki Prefecture, Japan
Note: AnisoB's from ICSD
Note: x(B) corrected to match reported bond lengths
Sample: T = 817 C
_database_code_amcsd 0010950
8.092 8.796 7.7768 90 90 90 Pnam
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca .3889 .0768 .25 2.127 .0092 .0062 .0085 -.0003 0 0
B .2614 .4191 .4200 1.302 .0052 .0044 .0048 -.0002 .0001 .0001
Si .05545 .19272 -.05656 1.057 .0046 .00314 .0041 -.00014 .00007 -.00020
O1 .1942 .0681 -.0055 2.128 .0084 .0048 .0111 .0025 -.0022 -.0013
O2 .1279 .3642 -.0410 1.802 .0078 .0041 .0087 -.0015 -.0030 .0004
O3 .4031 .3150 .0768 1.704 .0061 .0065 .0061 .0016 .0014 .0008
O4 .5108 .6678 .25 2.165 .0103 .0091 .0040 .0021 0 0
O5 .1878 .4256 .25 2.054 .0062 .0117 .0038 .0019 0 0
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Danburite
Sugiyama K, Takeuchi Y
Zeitschrift fur Kristallographie 173 (1985) 293-304
Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8
Locality: Toroku mine, Miyazaki Prefecture, Japan
Note: AnisoB's from ICSD
Sample: T = 910 C
_database_code_amcsd 0010951
8.101 8.801 7.786 90 90 90 Pnam
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca .3892 .0768 .25 2.328 .0099 .0066 .0097 -.0003 0 0
B .2619 .4186 .4197 1.412 .0056 .0042 .0061 -.0003 -.0001 -.0003
Si .05564 .19260 -.05649 1.167 .0050 .00322 .0049 -.00008 -.00007 -.00021
O1 .1944 .0684 -.0061 2.324 .0095 .0048 .0124 .0026 -.0023 -.0016
O2 .1281 .3641 -.0404 1.920 .0087 .0039 .0093 -.0015 -.0031 .0005
O3 .4032 .3151 .0766 1.882 .0067 .0066 .0066 .0017 .0019 .0008
O4 .5102 .6676 .25 2.299 .0112 .0089 .0050 .0024 0 0
O5 .1882 .4250 .25 2.205 .0068 .0116 .0051 .0019 0 0
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