Institute of Experimental Mineralogy
                 Russian Academy of Sciences
     -------------------------------------------------
           142432, Chernogolovka, Moscow district
             A.V. Chichagov  +7(496)52-22320

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          ***      W W W - X R A Y P O L       ***
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BORNHARDTITE

1, t-spinel, f-bornhardtite, g-bornhardtite

CoCo(2)Se(4)


Cubic  * Fd3m  Z = 8

*Fd3m

27 .5 .1994

Ref.Str.:

         Hill R.J., Craig J.R., Gibbs G.V. (1978)

         * J. Phys. Chem. Solids, 39, 1105-1111

Ref.Composition & Lattice:

         Povarennih A.S. (1966)

         * Kristallohim. klassif. miner. vidov (in Russia)

Reserv:

         The coordinates of atoms are from indite.  N.A.D.

                   Initial data from BDM-file 

   Lattice parameters (cub. angs.,degr.):

             a =  10.2      alpha =   90.0 
             b =  10.2      beta  =   90.0 
             c =  10.2      gamma =   90.0 

    Unit cell volume (cub. angs.) =  1061.21

    Molar volume ( cub.cm/mol.) =    79.9 

  Co-ordinates, thermal parameters, occupation for atomic positions:

NoP   x/a     y/b     z/c    B(j)   atom  / occupation

   1 0.125   0.125   0.125    0.0    Co    = 1.00
   2 0.5     0.5     0.5      0.0    Co    = 1.00
   3 0.2591  0.2591  0.2591   0.0    Se    = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.125      0.125      0.125 
     2       2     0.5        0.5        0.5   
     3       3     0.2591     0.2591     0.2591
     4       1     0.875      0.875      0.875 
     5       3     0.7409     0.7409     0.7409
     6       1     0.375      0.875      0.375 
     7       1     0.625      0.125      0.625 
     8       1     0.375      0.375      0.875 
     9       2     0.0        0.25       0.75  
    10       2     0.25       0.75       0.0   
    11       2     0.75       0.0        0.25  
    12       3     0.2409     0.0091     0.5091
    13       3     0.4909     0.9909     0.7591
    14       3     0.5091     0.2409     0.0091
    15       1     0.625      0.625      0.125 
    16       1     0.875      0.375      0.375 
    17       1     0.125      0.625      0.625 
    18       3     0.7591     0.4909     0.9909
    19       3     0.0091     0.5091     0.2409
    20       3     0.9909     0.7591     0.4909
    21       2     0.0        0.75       0.25  
    22       2     0.75       0.25       0.0   
    23       2     0.25       0.0        0.75  
    24       3     0.2409     0.5091     0.0091
    25       3     0.9909     0.4909     0.7591
    26       3     0.0091     0.2409     0.5091
    27       3     0.7591     0.9909     0.4909
    28       3     0.5091     0.0091     0.2409
    29       3     0.4909     0.7591     0.9909
    30       2     0.25       0.25       0.5   
    31       2     0.25       0.5        0.25  
    32       2     0.0        0.5        0.0   
    33       2     0.75       0.5        0.75  
    34       2     0.0        0.0        0.5   
    35       2     0.5        0.25       0.25  
    36       2     0.5        0.0        0.0   
    37       2     0.5        0.75       0.75  
    38       2     0.75       0.75       0.5   
    39       3     0.4909     0.4909     0.2591
    40       3     0.0091     0.7409     0.0091
    41       3     0.7591     0.2591     0.7591
    42       3     0.5091     0.7409     0.5091
    43       3     0.7591     0.7591     0.2591
    44       3     0.7409     0.0091     0.0091
    45       3     0.2591     0.7591     0.7591
    46       3     0.7409     0.5091     0.5091
    47       3     0.9909     0.9909     0.2591
    48       3     0.0091     0.0091     0.7409
    49       3     0.4909     0.2591     0.4909
    50       3     0.2409     0.7409     0.2409
    51       3     0.9909     0.2591     0.9909
    52       3     0.2409     0.2409     0.7409
    53       3     0.2591     0.4909     0.4909
    54       3     0.7409     0.2409     0.2409
    55       3     0.2591     0.9909     0.9909
    56       3     0.5091     0.5091     0.7409


X-ray density (g/cm cub.)   =      6.16

MU (1/cm) =     688.523    Mass attenuation coefficient (cm**2/g) =    111.684

 Selected interatomic distances (cation-anion,anion-anion):

 NoP    Atom              Rad.sph.      C.N.    Distance     NoP N.
                           (angs.)               (angs.)

    1    Co                  3.252        4
                                                 2.3691       3
                                                 2.3691       3
                                                 2.3691       3
                                                 2.3691       3
    2    Co                  3.252        6
                                                 2.4607       3
                                                 2.4607       3
                                                 2.4607       3
                                                 2.4607       3
                                                 2.4607       3
                                                 2.4607       3
    3    Se                  4.632       12
                                                 3.611        3
                                                 3.611        3
                                                 3.611        3
                                                 3.611        3
                                                 3.611        3
                                                 3.611        3
                                                 3.3437       3
                                                 3.8688       3
                                                 3.3437       3
                                                 3.8688       3
                                                 3.3437       3
                                                 3.8688       3

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.78892(angs.):

  No   H   K   L   Theta 2*Theta    S       LPG   MF        F          I int.
                    ( degree )                                         *100

    1   1   1   1  8.736  17.473   0.085   83.76    8      147.1     1287.2
    2   2   2   0 14.361  28.722   0.139   29.68   12      198.9     1250.9
    3   3   1   0 16.1    32.199   0.155   23.23   24        0.0        0.0
    4   1   1   3 16.908  33.817   0.163   20.88   24      279.6     3480.0
    5   2   2   2 17.684  35.369   0.17    18.94    8      532.3     3811.4
    6   4   0   0 20.534  41.069   0.196   13.61    6     1014.9     7470.2
    7   3   3   1 22.473  44.945   0.214   11.12   24       69.4      114.0
    8   2   2   4 25.442  50.885   0.24     8.39   24      147.4      388.2
    9   1   1   5 27.108  54.215   0.255    7.26   24      417.9     2702.8
   10   3   3   3 27.108  54.215   0.255    7.26    8       62.9       20.4
   11   4   4   0 29.74   59.48    0.277    5.89   12     1173.0     8631.2
   12   5   3   0 30.752  61.505   0.286    5.46   24        0.0        0.0
   13   5   3   1 31.251  62.503   0.29     5.27   48      104.7      246.4
   14   4   4   2 31.746  63.492   0.294    5.09   24       38.4       16.0
   15   6   2   0 33.684  67.368   0.31     4.49   24      110.9      117.6
   16   3   3   5 35.102  70.204   0.321    4.12   24      217.8      416.7
   17   2   2   6 35.569  71.138   0.325    4.01   24      398.9     1360.6
   18   4   4   4 37.412  74.825   0.34     3.64    8      784.1     1591.9
   19   7   1   0 38.322  76.644   0.347    3.49   24        0.0        0.0
   20   1   1   7 38.774  77.548   0.35     3.42   24       61.2       27.4
   21   5   5   1 38.774  77.548   0.35     3.42   24      245.8      440.6
   22   6   4   2 41.013  82.026   0.367    3.14   48      150.5      303.0
   23   5   5   3 42.344  84.687   0.377    3.01   24      331.4      703.9
   24   7   3   1 42.344  84.687   0.377    3.01   48       47.0       28.3
   25   8   0   0 44.55   89.101   0.392    2.85    6      947.6     1364.3


  X-ray diffraction powder data (I)...X-Ray wave length =  1.78892 (angs.):

  No   H   K   L   Theta 2*Theta    d           I int   I int.n.  I p.h.n.   H(Si)
                    ( degree )   (angstrem)     *100                         *100

    1   1   1   1   8.736  17.473  5.88897     1287.2     14.9     15.6     5.6
    2   2   2   0  14.361  28.722  3.60624     1250.9     14.5     15.0     5.6
    3   1   1   3  16.908  33.817  3.07542     3480.0     40.3     41.5     5.7
    4   2   2   2  17.684  35.369  2.94449     3811.4     44.2     45.4     5.7
    5   4   0   0  20.534  41.069  2.55        7470.2     86.5     88.5     5.7
    6   3   3   1  22.473  44.945  2.34004      114.0      1.3      1.3     5.7
    7   2   2   4  25.442  50.885  2.08207      388.2      4.5      4.5     5.8
    8   1   1   5  27.108  54.215  1.96299     2723.2     31.6     31.8     5.8
    9   4   4   0  29.74   59.48   1.80312     8631.2    100.0    100.0     5.8
   10   5   3   1  31.251  62.503  1.72411      246.4      2.9      2.8     5.8
   11   6   2   0  33.684  67.368  1.61276      117.6      1.4      1.3     5.9
   12   3   3   5  35.102  70.204  1.55549      416.7      4.8      4.7     5.9
   13   2   2   6  35.569  71.138  1.53771     1360.6     15.8     15.5     5.9
   14   4   4   4  37.412  74.825  1.47224     1591.9     18.4     18.0     6.0
   15   5   5   1  38.774  77.548  1.42829      468.0      5.4      5.3     6.0
   16   6   4   2  41.013  82.026  1.36303      303.0      3.5      3.4     6.1
   17   5   5   3  42.344  84.687  1.32793      732.2      8.5      8.1     6.1
   18   8   0   0  44.55   89.101  1.275       1364.3     15.8     14.9     6.2

Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)