American Mineralogist Crystal Structure Database

5 matching records for this search.

Kernite
Download hom/kernite.pdf
Cooper W F, Larsen F K, Coppens P, Giese R F
Download am/vol58/AM58_21.pdf
American Mineralogist 58 (1973) 21-31
Electron population analysis of accurate diffraction data. V. Structure and
one-center charge refinement of the light-atom mineral kernite,
Na2B4O6(OH)2.3H2O
high order refinement
_database_code_amcsd 0000299
7.0172 9.1582 15.6774 90 108.861 90 P2_1/c
atom      x      y      z B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na1  .31955 .46475 .31101 .01072 .00354 .00228  .00043  .00308  .00017
Na2  .18630 .36643 .07250 .01355 .00471 .00284 -.00044 -.00094  .00019
B1   .55273 .16795 .42167 .00902 .00209 .00103 -.00053  .00129 -.00032
B2   .55341 .23234 .26876 .00534 .00145 .00094 -.00002  .00084  .00020
B3   .57436 .48043 .19985 .00546 .00127 .00086  .00008  .00083  .00010
B4   .86821 .31364 .24187 .00445 .00315 .00177  .00042  .00116  .00007
O1   .51303 .02489 .39723 .01180 .00155 .00084 -.00053  .00146 -.00007
O2   .44005 .09874 .24093 .00771 .00125 .00079 -.00099  .00073 -.00001
O3   .76703 .20541 .26847 .00498 .00246 .00199  .00121  .00126  .00080
O4   .46474 .35118 .20878 .00406 .00116 .00110 -.00007  .00058  .00034
O5   .79135 .44849 .21502 .00524 .00245 .00229  .00021  .00197  .00042
O6   .06237 .29048 .23979 .00528 .00475 .00408  .00079  .00279  .00010
O7   .58424 .29343 .01027 .02526 .00342 .00088  .00303  .00249  .00048
O8   .77571 .03319 .06818 .01656 .00620 .00230  .00262  .00309  .00103
O9   .56505 .27295 .36308 .01103 .00174 .00089 -.00121  .00137 -.00019
O10  .03858 .06198 .41477 .01258 .00708 .00179  .00252  .00169  .00057
O11  .16766 .11746 .07650 .01146 .00536 .00170 -.00030  .00036 -.00016
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Kernite
Download hom/kernite.pdf
Cooper W F, Larsen F K, Coppens P, Giese R F
Download am/vol58/AM58_21.pdf
American Mineralogist 58 (1973) 21-31
Electron population analysis of accurate diffraction data. V. Structure and
one-center charge refinement of the light-atom mineral kernite,
Na2B4O6(OH)2.3H2O
Extended L-Shell refinement
_database_code_amcsd 0000300
7.0172 9.1582 15.6774 90 108.861 90 P2_1/c
atom      x      y      z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na1  .31940 .46486 .31097      .01103 .00344 .00234  .00036  .00317  .00012
Na2  .18559 .36636 .07246      .01323 .00466 .00290 -.00042 -.00091  .00014
B1   .55295 .16774 .42155      .00707 .00202 .00091 -.00021  .00097 -.00031
B2   .55325 .23269 .26884      .00451 .00111 .00086  .00006  .00093  .00010
B3   .57400 .48041 .19969      .00451 .00111 .00085  .00006  .00093  .00010
B4   .86821 .31393 .24181      .00402 .00278 .00146  .00025  .00089 -.00015
O1   .51259 .02511 .39723      .01115 .00133 .00070 -.00053  .00143 -.00008
O2   .44033 .09885 .24093      .00700 .00088 .00072 -.00076  .00063  .00003
O3   .76728 .20593 .26852      .00445 .00219 .00183  .00125  .00115  .00072
O4   .46498 .35091 .20892      .00359 .00089 .00102  .00002  .00061  .00028
O5   .79154 .44846 .21539      .00494 .00210 .00215  .00015  .00191  .00032
O6   .06226 .29059 .24056      .00494 .00437 .00392  .00085  .00259  .00015
O7   .58495 .29393 .01012      .02527 .00275 .00085  .00334  .00262  .00043
O8   .77557 .03310 .06811      .01665 .00604 .00226  .00309  .00306  .00123
O9   .56538 .27256 .36302      .01036 .00143 .00078 -.00102  .00116 -.00019
O10  .03886 .06227 .41516      .01164 .00701 .00156  .00289  .00133  .00064
O11  .16732 .11727 .07639      .01103 .00519 .00160 -.00031  .00018 -.00023
H1    .2367  .1008  .1315 3.90
H2    .1039  .1971  .2509 4.30
H3    .9571  .1113  .3781 4.60
H4    .5652  .3675  .0404 3.30
H5    .1066  .0241  .3817 5.40
H6    .7115  .1129  .0474 3.30
H7    .2243  .4679  .4925 12.6
H8    .0211  .0822  .0773 7.90
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Beryllium
 
Yang Y W, Coppens P
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7673&volume=34&spage=61
Acta Crystallographica A34 (1978) 61-65
The electron density and bonding in beryllium metal as studied by
Fourier methods
Locality: synthetic
_database_code_amcsd 0009324
2.2858 2.2858 3.5843 90 90 120 P6_3/mmc
atom   x   y   z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Be   1/3 2/3 .75  .0072  .0072  .0066  .0036      0      0
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S4N4
 
LeLucia M L, Coppens P
 
Inorganic Chemistry 17 (1978) 2336-2338
Crystal structure of tetrasulfur tetranitride (S4N4) at 120 K
Locality: synthetic
Note: T = 120 K
_database_code_amcsd 0012686
8.752 7.084 8.629 90 93.68 90 P2_1/n
atom       x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S1    .00514 .92167 .30433  .0184  .0256  .0198      0  .0011 -.0095
S2    .15149 .70853 .09900  .0121  .0197  .0168  .0023  .0010 -.0013
S3   -.14966 .79887 .05795  .0124  .0201  .0184  .0023 -.0009 -.0004
S4   -.04076 .54600 .27272  .0206  .0237  .0175 -.0012  .0015  .0039
N1     .0100  .7641 -.0245  .0173  .0207  .0135  .0034  .0009  .0001
N2    -.0272  .7230  .3915  .0243  .0355  .0140  .0011  .0025 -.0025
N3    -.1818  .6035  .1481  .0141  .0231  .0221 -.0033  .0001  .0007
N4     .1641  .8843  .2193  .0145  .0229  .0238 -.0025 -.0002 -.0056
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View JMOL 3-D Structure (permalink)
 
Nb Se3
 
van Smaalen S, de Boer J, Meetsma A, Graafsma H, Sheu H, Darovskikh A,
Coppens P, Levy F
 
Physical Review B45 (1992) 3103-3106
Determination of the structural distortions corresponding to the q1-
and q2-type modulations in niobium triselenide Nb Se3
_cod_database_code 1008952
_database_code_amcsd 0016818
9.974 3.476 15.592 90 109.4 90 P2_1/m
atom     x   y      z
Nb1  .3858 .25  .7326
Nb2  .2615 .75 -.0552
Nb3  .3780 .25  .0837
Se1  .2539 .75  .8132
Se2  .4601 .75  .6267
Se3  .5212 .75  .7174
Se4  .1260 .25 -.0393
Se5  .2273 .25  .0491
Se6  .3881 .25  .8603
Se7  .2534 .75  .1716
Se8  .4246 .75 -.0195
Se9  .4099 .75  .1658
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 5
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