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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TITANOMAGHEMITE

1, f-corundum, s-maghemite, DN

(Fe,Ti)(2)O(3)


Cubic  P 4(3)32  Z = 8

R =0.0235

14 .4 .1994

Ref.Str.:

         Collyer S., Grimes N.W., Vaughan D.J., Longworth G. (1988)

         * Amer. Mineral., 73, 153-160

Reserv:

         Fe'''(0.96)[Fe''(0.23)Fe'''(0.99)Ti(0.42)]O(4)

                   Initial data from BDM-file 

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

             a =   8.341    alpha =   90.0 
             b =   8.341    beta  =   90.0 
             c =   8.341    gamma =   90.0 

    Unit cell volume (cub. angs.) =   580.3 

    Molar volume ( cub.cm/mol.) =    43.69

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

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

   1 0.125   0.3662  0.8838   0.0    Fe    = 0.73, Ti    = 0.25
   2 0.9956  0.9956  0.9956   0.0    Fe    = 0.96, Fe    = 0.0 
   3 0.3862  0.3862  0.3862   0.0    O     = 1.00
   4 0.1179  0.1304  0.3837   0.0    O     = 1.00
   5 0.625   0.625   0.625    0.0    Fe    = 0.25, Ti    = 0.08


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.125      0.3662     0.8838
     2       2     0.9956     0.9956     0.9956
     3       3     0.3862     0.3862     0.3862
     4       4     0.1179     0.1304     0.3837
     5       5     0.625      0.625      0.625 
     6       1     0.3838     0.375      0.6338
     7       1     0.375      0.6338     0.3838
     8       1     0.1162     0.625      0.1338
     9       2     0.7544     0.2456     0.7456
    10       2     0.5044     0.0044     0.4956
    11       2     0.7456     0.7544     0.2456
    12       3     0.3638     0.6362     0.1362
    13       3     0.1138     0.6138     0.8862
    14       3     0.1362     0.3638     0.6362
    15       4     0.6196     0.3679     0.1337
    16       4     0.3821     0.8696     0.8837
    17       4     0.8804     0.6321     0.6337
    18       5     0.125      0.875      0.375 
    19       5     0.875      0.375      0.125 
    20       5     0.375      0.125      0.875 
    21       1     0.875      0.8662     0.6162
    22       2     0.0044     0.4956     0.5044
    23       3     0.6138     0.8862     0.1138
    24       4     0.8821     0.6304     0.1163
    25       1     0.6162     0.875      0.8662
    26       1     0.625      0.1338     0.1162
    27       1     0.8838     0.125      0.3662
    28       2     0.2456     0.7456     0.7544
    29       2     0.4956     0.5044     0.0044
    30       2     0.2544     0.2544     0.2544
    31       3     0.6362     0.1362     0.3638
    32       3     0.8862     0.1138     0.6138
    33       3     0.8638     0.8638     0.8638
    34       4     0.3804     0.8679     0.3663
    35       4     0.6179     0.3696     0.6163
    36       4     0.1196     0.1321     0.8663
    37       1     0.3662     0.8838     0.125 
    38       4     0.1304     0.3837     0.1179
    39       4     0.3837     0.1179     0.1304
    40       1     0.6338     0.3838     0.375 
    41       1     0.1338     0.1162     0.625 
    42       4     0.3679     0.1337     0.6196
    43       4     0.1337     0.6196     0.3679
    44       4     0.8696     0.8837     0.3821
    45       4     0.8837     0.3821     0.8696
    46       4     0.6321     0.6337     0.8804
    47       4     0.6337     0.8804     0.6321
    48       1     0.8662     0.6162     0.875 
    49       4     0.6304     0.1163     0.8821
    50       4     0.1163     0.8821     0.6304
    51       4     0.8679     0.3663     0.3804
    52       4     0.3663     0.3804     0.8679
    53       4     0.3696     0.6163     0.6179
    54       4     0.6163     0.6179     0.3696
    55       4     0.1321     0.8663     0.1196
    56       4     0.8663     0.1196     0.1321


X-ray density (g/cm cub.)   =      4.71

MU (1/cm) =     313.289    Mass attenuation coefficient (cm**2/g) =     66.578

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

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

    1   Fe   ,Ti             2.592        6
                                                 2.0672       3
                                                 2.0672       3
                                                 1.9588       4
                                                 1.9588       4
                                                 2.0205       4
                                                 2.0205       4
    2   Fe   ,Fe             2.592        4
                                                 1.9035       3
                                                 1.8788       4
                                                 1.8788       4
                                                 1.8788       4
    3    O                   3.264       12
                                                 3.0921       4
                                                 2.9549       3
                                                 2.9549       3
                                                 2.8721       4
                                                 2.9549       3
                                                 2.7272       4
                                                 3.0921       4
                                                 3.0921       4
                                                 2.8721       4
                                                 2.8721       4
                                                 2.7272       4
                                                 2.7272       4
    4    O                   3.264       12
                                                 3.0921       3
                                                 2.8721       3
                                                 2.7272       3
                                                 3.0998       4
                                                 3.0643       4
                                                 3.0643       4
                                                 2.8672       4
                                                 2.9195       4
                                                 2.9195       4
                                                 2.8672       4
                                                 3.1176       4
                                                 2.9692       4
    5   Fe   ,Ti             2.592        6
                                                 2.1323       4
                                                 2.1323       4
                                                 2.1323       4
                                                 2.1323       4
                                                 2.1323       4
                                                 2.1323       4

  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   0  8.723  17.446   0.085   84.02   12       30.2      273.7
    2   1   1   1 10.704  21.408   0.104   55.07    8       30.0      118.1
    3   2   1   0 13.874  27.748   0.134   31.95   24       38.0      329.4
    4   1   1   2 15.229  30.458   0.147   26.18   24       40.1      299.4
    5   2   2   0 17.657  35.313   0.17    19.0    12      161.5     1765.4
    6   2   2   1 18.766  37.533   0.18    16.62   24       21.1       52.6
    7   3   1   0 19.823  39.646   0.19    14.72   24       33.9      120.7
    8   1   1   3 20.834  41.668   0.199   13.18   24      229.6     4949.9
    9   2   2   2 21.807  43.614   0.208   11.9     8       70.0      138.5
   10   3   2   0 22.746  45.492   0.216   10.82   24       28.7       63.4
   11   3   2   1 23.656  47.312   0.224    9.9    48       14.8       31.0
   12   4   0   0 25.401  50.801   0.24     8.42    6      241.2      873.1
   13   2   2   3 26.241  52.482   0.247    7.82   24        7.7        3.3
   14   4   1   0 26.241  52.482   0.247    7.82   24       14.8       12.2
   15   1   1   4 27.063  54.126   0.254    7.29   24       12.2        7.7
   16   3   3   0 27.063  54.126   0.254    7.29   12       21.1       11.6
   17   3   3   1 27.868  55.736   0.261    6.82   24        0.0        0.0
   18   4   2   0 28.658  57.315   0.268    6.4    24        0.2        0.0
   19   4   2   1 29.434  58.868   0.275    6.03   48       36.4      114.1
   20   3   3   2 30.198  60.395   0.281    5.69   24        8.5        3.0
   21   2   2   4 31.692  63.384   0.294    5.11   24      129.2      608.2
   22   4   3   0 32.424  64.848   0.3      4.87   24       30.5       32.2
   23   4   3   1 33.148  66.296   0.306    4.64   48       19.4       25.0
   24   5   1   0 33.148  66.296   0.306    4.64   24        3.1        0.3
   25   1   1   5 33.864  67.727   0.311    4.44   24      200.6     1271.6
   26   3   3   3 33.864  67.727   0.311    4.44    8      166.0      290.2
   27   4   3   2 35.274  70.548   0.323    4.08   48       19.0       21.0
   28   5   2   0 35.274  70.548   0.323    4.08   24       37.6       41.2
   29   5   2   1 35.97   71.94    0.328    3.93   48       47.4      126.0
   30   4   4   0 37.346  74.691   0.339    3.66   12      415.2     2246.0
   31   2   2   5 38.027  76.053   0.344    3.54   24        6.4        1.0
   32   4   4   1 38.027  76.053   0.344    3.54   24       35.6       32.0
   33   3   3   4 38.704  77.407   0.35     3.43   24       36.4       32.4
   34   5   3   0 38.704  77.407   0.35     3.43   24       19.3        9.1
   35   5   3   1 39.377  78.754   0.355    3.34   48       16.0       12.2
   36   4   4   2 40.047  80.095   0.36     3.25   24        4.4        0.4
   37   6   1   0 40.715  81.43    0.365    3.17   24       37.1       31.2
   38   1   1   6 41.38   82.76    0.37     3.1    24       24.3       13.0
   39   5   3   2 41.38   82.76    0.37     3.1    48       29.9       39.5
   40   6   2   0 42.705  85.41    0.379    2.98   24      109.6      254.9
   41   4   4   3 43.365  86.731   0.384    2.93   24       20.2        8.5
   42   5   4   0 43.365  86.731   0.384    2.93   24       20.8        9.1
   43   6   2   1 43.365  86.731   0.384    2.93   48       18.9       14.9
   44   5   4   1 44.025  88.05    0.388    2.88   48       13.8        7.8
   45   3   3   5 44.684  89.368   0.393    2.84   24      158.4      508.5


  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   0   8.723  17.446  5.89798      273.7      5.5      5.6     5.6
    2   1   1   1  10.704  21.408  4.81568      118.1      2.4      2.4     5.6
    3   2   1   0  13.874  27.748  3.73021      329.4      6.7      6.7     5.6
    4   1   1   2  15.229  30.458  3.4052       299.4      6.0      6.1     5.6
    5   2   2   0  17.657  35.313  2.94899     1765.4     35.7     35.9     5.7
    6   2   2   1  18.766  37.533  2.78033       52.6      1.1      1.1     5.7
    7   3   1   0  19.823  39.646  2.63766      120.7      2.4      2.4     5.7
    8   1   1   3  20.834  41.668  2.51491     4949.9    100.0    100.0     5.7
    9   2   2   2  21.807  43.614  2.40784      138.5      2.8      2.8     5.7
   10   3   2   0  22.746  45.492  2.31338       63.4      1.3      1.3     5.7
   11   4   0   0  25.401  50.801  2.08525      873.1     17.6     17.5     5.8
   12   4   2   1  29.434  58.868  1.82016      114.1      2.3      2.3     5.8
   13   2   2   4  31.692  63.384  1.7026       608.2     12.3     12.0     5.9
   14   1   1   5  33.864  67.727  1.60523     1561.9     31.6     30.5     5.9
   15   5   2   0  35.274  70.548  1.54888       62.2      1.3      1.2     5.9
   16   5   2   1  35.97   71.94   1.52285      126.0      2.5      2.4     5.9
   17   4   4   0  37.346  74.691  1.47449     2246.0     45.4     43.2     6.0
   18   5   3   2  41.38   82.76   1.35309       52.5      1.1      1.0     6.1
   19   6   2   0  42.705  85.41   1.31883      254.9      5.1      4.8     6.1
   20   3   3   5  44.684  89.368  1.27199      508.5     10.3      9.5     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)