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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AKERMANITE

11, t-melilite, syn, g-melilite

Ca(2)MgSi(2)O(7)


Tetragonal  P 4(-)2(1)m  Z = 2

R =0.017          NR =416

20 .2 .1998

Ref.Str.:

         Malinovskii Yu.A., Panina Z.V. (1997)

         * Kristallogr., 42, 1022-1026

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =   7.833    alpha =   90.0 
             b =   7.833    beta  =   90.0 
             c =   5.0024   gamma =   90.0 

    Unit cell volume (cub. angs.) =   306.93

    Molar volume ( cub.cm/mol.) =    92.44

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

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

   1 0.3318  0.1682  0.5063   1.62   Ca    = 1.00
   2 0.0     0.0     0.0      1.02   Mg    = 1.00
   3 0.1399  0.3601  0.9357   0.88   Si    = 1.00
   4 0.5     0.0     0.1818   2.38   O     = 1.00
   5 0.1405  0.3594  0.2548   1.87   O     = 1.00
   6 0.08    0.1867  0.785    2.07   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.3318     0.1682     0.5063
     2       2     0.0        0.0        0.0   
     3       3     0.1399     0.3601     0.9357
     4       4     0.5        0.0        0.1818
     5       5     0.1405     0.3594     0.2548
     6       6     0.08       0.1867     0.785 
     7       1     0.1682     0.6682     0.4937
     8       1     0.6682     0.8318     0.5063
     9       1     0.8318     0.3318     0.4937
    10       3     0.3601     0.8601     0.0643
    11       3     0.8601     0.6399     0.9357
    12       3     0.6399     0.1399     0.0643
    13       4     0.0        0.5        0.8182
    14       5     0.3594     0.8595     0.7452
    15       5     0.8595     0.6406     0.2548
    16       5     0.6406     0.1405     0.7452
    17       6     0.1867     0.92       0.215 
    18       6     0.92       0.8133     0.785 
    19       6     0.8133     0.08       0.215 
    20       2     0.5        0.5        0.0   
    21       6     0.42       0.6867     0.215 
    22       6     0.3133     0.42       0.785 
    23       6     0.58       0.3133     0.215 
    24       6     0.6867     0.58       0.785 


X-ray density (g/cm cub.)   =      2.95

MU (1/cm) =     201.368    Mass attenuation coefficient (cm**2/g) =     68.283

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

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

    1    Ca                  2.88         8
                                                 2.4712       4
                                                 2.464        5
                                                 2.4197       6
                                                 2.7059       5
                                                 2.7067       5
                                                 2.6823       6
                                                 2.4197       6
                                                 2.6823       6
    2    Mg                  2.52         4
                                                 1.9204       6
                                                 1.9204       6
                                                 1.9204       6
                                                 1.9204       6
    3    Si                  2.1          4
                                                 1.5963       5
                                                 1.6227       6
                                                 1.6575       4
                                                 1.6227       6
    4    O                   3.264        8
                                                 3.2198       5
                                                 2.6822       5
                                                 3.2198       5
                                                 2.6822       5
                                                 2.5383       6
                                                 2.5383       6
                                                 2.5383       6
                                                 2.5383       6
    5    O                   3.264        7
                                                 3.0148       6
                                                 2.7528       6
                                                 3.2198       4
                                                 2.6822       4
                                                 3.1139       5
                                                 3.0153       6
                                                 2.7533       6
    6    O                   3.264        7
                                                 2.7528       5
                                                 3.0148       5
                                                 2.5383       4
                                                 3.1128       6
                                                 3.182        6
                                                 3.1128       6
                                                 2.5844       6

  X-ray diffraction powder data (II),  X-Ray W.L. =   1.54056(angs.):

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

    1   1   1   0  7.994  15.988   0.09   100.46    4       22.7      219.2
    2   0   0   1  8.858  17.716   0.1     81.42    2       14.2       34.6
    3   1   0   1 10.527  21.055   0.119   57.01    8       18.5      165.2
    4   2   0   0 11.343  22.685   0.128   48.81    4       18.8       73.2
    5   1   1   1 11.975  23.95    0.135   43.58    8       25.8      246.6
    6   2   1   0 12.703  25.405   0.143   38.5     8       16.7       91.1
    7   2   0   1 14.465  28.929   0.162   29.23    8       46.6      539.5
    8   2   1   1 15.572  31.143   0.174   24.96   16       74.0     2319.5
    9   2   2   0 16.149  32.299   0.181   23.07    4       29.7       86.3
   10   0   0   2 17.937  35.873   0.2     18.36    2       32.9       42.3
   11   3   1   0 18.118  36.236   0.202   17.96    8       50.4      386.8
   12   2   2   1 18.537  37.074   0.206   17.08    8       28.2      115.2
   13   1   0   2 18.862  37.723   0.21    16.44    8       31.9      141.7
   14   3   0   1 19.438  38.875   0.216   15.38    8       34.6      156.3
   15   1   1   2 19.75   39.499   0.219   14.85    8       21.1       56.1
   16   3   1   1 20.304  40.609   0.225   13.96   16       12.2       35.1
   17   3   2   0 20.767  41.533   0.23    13.27    8        8.0        7.3
   18   2   0   2 21.433  42.865   0.237   12.37    8       14.0       20.5
   19   2   1   2 22.235  44.47    0.246   11.39   16       38.4      285.7
   20   3   2   1 22.74   45.481   0.251   10.82   16       16.6       50.7
   21   4   0   0 23.163  46.326   0.255   10.38    4       53.5      126.4
   22   4   1   0 23.92   47.84    0.263    9.65    8       42.8      150.0
   23   2   2   2 24.518  49.036   0.269    9.13    8       35.5       97.8
   24   3   3   0 24.659  49.317   0.271    9.01    4       77.8      231.7
   25   4   0   1 24.987  49.974   0.274    8.74    8        9.6        6.9
   26   3   0   2 25.244  50.487   0.277    8.54    8       13.1       12.4
   27   4   1   1 25.703  51.407   0.282    8.2    16       39.4      216.1
   28   3   1   2 25.955  51.909   0.284    8.02   16       57.0      441.8
   29   4   2   0 26.09   52.18    0.285    7.92    8       44.5      133.4
   30   3   3   1 26.405  52.811   0.289    7.71    8       33.7       74.2
   31   0   0   3 27.513  55.026   0.3      7.02    2       38.6       22.2
   32   4   2   1 27.772  55.544   0.302    6.87   16       12.5       18.3
   33   3   2   2 28.011  56.021   0.305    6.74   16       21.7       53.9
   34   1   0   3 28.184  56.367   0.307    6.65    8       17.7       17.8
   35   1   1   3 28.844  57.688   0.313    6.31    8       27.1       39.4
   36   4   3   0 29.452  58.903   0.319    6.02    8        0.3        0.0
   37   4   0   2 29.971  59.943   0.324    5.79    8       11.5        6.5
   38   5   1   0 30.094  60.189   0.325    5.73    8       11.1        6.0
   39   2   0   3 30.137  60.274   0.326    5.71    8       26.4       33.7
   40   4   1   2 30.607  61.215   0.33     5.52   16       15.6       22.7
   41   2   1   3 30.771  61.542   0.332    5.46   16       33.8      105.7
   42   4   3   1 31.013  62.027   0.334    5.36   16        2.1        0.4
   43   5   0   1 31.013  62.027   0.334    5.36    8       15.5       11.0
   44   3   3   2 31.236  62.472   0.337    5.28    8       26.0       30.3
   45   5   1   1 31.637  63.274   0.34     5.13   16       26.9       62.9
   46   5   2   0 31.976  63.952   0.344    5.01    8       20.0       17.1
   47   4   2   2 32.472  64.944   0.349    4.85   16       16.8       23.1
   48   2   2   3 32.63   65.261   0.35     4.8     8       50.3      103.3
   49   3   0   3 33.238  66.475   0.356    4.61    8       38.5       58.0
   50   5   2   1 33.47   66.94    0.358    4.55   16       51.3      203.0
   51   4   4   0 33.799  67.598   0.361    4.45    4       58.2       64.1
   52   3   1   3 33.839  67.678   0.361    4.44   16       13.2       13.1
   53   5   3   0 34.988  69.976   0.372    4.15    8       23.1       18.7
   54   4   4   1 35.254  70.508   0.375    4.08    8       33.3       38.5
   55   4   3   2 35.463  70.925   0.377    4.04   16       21.3       31.0
   56   5   0   2 35.463  70.925   0.377    4.04    8        8.5        2.5
   57   3   2   3 35.615  71.229   0.378    4.0    16       10.3        7.1
   58   5   1   2 36.047  72.094   0.382    3.91   16       11.8        9.3
   59   6   0   0 36.159  72.318   0.383    3.89    4       65.6       71.1
   60   5   3   1 36.421  72.843   0.385    3.83   16       14.5       13.6
   61   6   1   0 36.739  73.477   0.388    3.77    8       27.1       23.4
   62   4   0   3 37.353  74.707   0.394    3.66    8       14.6        6.6
   63   6   0   1 37.574  75.148   0.396    3.62    8        6.5        1.3
   64   5   2   2 37.778  75.556   0.398    3.58   16       20.7       26.0
   65   4   1   3 37.926  75.852   0.399    3.56   16       39.8       95.7
   66   0   0   4 38.019  76.039   0.4      3.54    2       59.9       27.0
   67   6   1   1 38.146  76.292   0.401    3.52   16       18.7       21.0
   68   6   2   0 38.458  76.916   0.404    3.47    8        4.8        0.7
   69   3   3   3 38.496  76.992   0.404    3.46    8       40.2       47.4
   70   1   0   4 38.589  77.178   0.405    3.45    8       10.8        3.4
   71   5   4   0 39.026  78.051   0.409    3.39    8        8.6        2.1
   72   1   1   4 39.156  78.312   0.41     3.37    8        6.8        1.3
   73   4   4   2 39.482  78.965   0.413    3.32    8       23.1       15.1
   74   4   2   3 39.629  79.257   0.414    3.3    16       15.6       13.7
   75   6   2   1 39.846  79.691   0.416    3.27   16       27.7       42.6
   76   2   0   4 40.283  80.567   0.42     3.22    8        7.5        1.5
   77   5   4   1 40.408  80.816   0.421    3.21   16       30.8       51.8
   78   5   3   2 40.607  81.215   0.422    3.18   16       22.6       27.5
   79   2   1   4 40.844  81.688   0.425    3.16   16       14.0       10.5
   80   6   3   0 41.275  82.549   0.428    3.11    8       18.8        9.3
   81   6   0   2 41.726  83.451   0.432    3.06    8       42.0       45.9
   82   6   1   2 42.283  84.565   0.437    3.01   16       14.3       10.4
   83   4   3   3 42.427  84.854   0.438    3.0    16       24.7       31.1
   84   5   0   3 42.427  84.854   0.438    3.0     8        1.9        0.1
   85   2   2   4 42.518  85.035   0.439    2.99    8       29.1       21.5
   86   6   3   1 42.641  85.282   0.44     2.98   16       10.5        5.6
   87   5   1   3 42.983  85.966   0.443    2.96   16       32.8       54.0
   88   3   0   4 43.073  86.147   0.443    2.95    8       33.2       27.6
   89   3   1   4 43.628  87.257   0.448    2.91   16       23.3       26.9
   90   6   2   2 43.949  87.897   0.45     2.89   16       21.8       23.3
   91   5   5   0 44.055  88.111   0.451    2.88    4       15.0        2.8
   92   7   1   0 44.055  88.111   0.451    2.88    8       23.7       13.8
   93   5   4   2 44.503  89.006   0.455    2.85   16       19.7       18.9
   94   5   2   3 44.647  89.293   0.456    2.85   16       23.8       27.4
   95   7   0   1 44.86   89.72    0.458    2.84    8        0.5        0.0


  X-ray diffraction powder data (I)...X-Ray wave length =  1.54056 (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   7.994  15.988  5.53877      219.2      9.4      9.6     5.6
    2   0   0   1   8.858  17.716  5.0024        34.6      1.5      1.5     5.6
    3   1   0   1  10.527  21.055  4.216        165.2      7.1      7.2     5.6
    4   2   0   0  11.343  22.685  3.9165        73.2      3.2      3.2     5.6
    5   1   1   1  11.975  23.95   3.71241      246.6     10.6     10.7     5.6
    6   2   1   0  12.703  25.405  3.50302       91.1      3.9      3.9     5.6
    7   2   0   1  14.465  28.929  3.08379      539.5     23.3     23.3     5.6
    8   2   1   1  15.572  31.143  2.86943     2319.5    100.0    100.0     5.6
    9   2   2   0  16.149  32.299  2.76938       86.3      3.7      3.7     5.6
   10   0   0   2  17.937  35.873  2.5012        42.3      1.8      1.8     5.7
   11   3   1   0  18.118  36.236  2.47701      386.8     16.7     16.6     5.7
   12   2   2   1  18.537  37.074  2.42287      115.2      5.0      4.9     5.7
   13   1   0   2  18.862  37.723  2.38268      141.7      6.1      6.1     5.7
   14   3   0   1  19.438  38.875  2.31467      156.3      6.7      6.7     5.7
   15   1   1   2  19.75   39.499  2.27955       56.1      2.4      2.4     5.7
   16   3   1   1  20.304  40.609  2.21978       35.1      1.5      1.5     5.7
   17   2   1   2  22.235  44.47   2.03557      285.7     12.3     12.2     5.7
   18   3   2   1  22.74   45.481  1.99268       50.7      2.2      2.2     5.7
   19   4   0   0  23.163  46.326  1.95825      126.4      5.4      5.4     5.7
   20   4   1   0  23.92   47.84   1.89978      150.0      6.5      6.4     5.7
   21   2   2   2  24.518  49.036  1.85621       97.8      4.2      4.1     5.7
   22   3   3   0  24.659  49.317  1.84626      231.7     10.0      9.8     5.7
   23   4   1   1  25.703  51.407  1.77602      216.1      9.3      9.1     5.8
   24   3   1   2  25.955  51.909  1.76         441.8     19.0     18.6     5.8
   25   4   2   0  26.09   52.18   1.75151      133.4      5.8      5.6     5.8
   26   3   3   1  26.405  52.811  1.73205       74.2      3.2      3.1     5.8
   27   3   2   2  28.011  56.021  1.64017       53.9      2.3      2.3     5.8
   28   1   1   3  28.844  57.688  1.59668       39.4      1.7      1.6     5.8
   29   2   0   3  30.137  60.274  1.5342        33.7      1.5      1.4     5.8
   30   2   1   3  30.771  61.542  1.5056       105.7      4.6      4.4     5.8
   31   3   3   2  31.236  62.472  1.48541       30.3      1.3      1.3     5.8
   32   5   1   1  31.637  63.274  1.4685        62.9      2.7      2.6     5.9
   33   2   2   3  32.63   65.261  1.42851      103.3      4.5      4.3     5.9
   34   3   0   3  33.238  66.475  1.40533       58.0      2.5      2.4     5.9
   35   5   2   1  33.47   66.94   1.39671      203.0      8.8      8.4     5.9
   36   4   4   0  33.799  67.598  1.38469       64.1      2.8      2.6     5.9
   37   4   4   1  35.254  70.508  1.33451       38.5      1.7      1.6     5.9
   38   4   3   2  35.463  70.925  1.32767       33.5      1.4      1.4     5.9
   39   6   0   0  36.159  72.318  1.3055        71.1      3.1      2.9     5.9
   40   6   1   0  36.739  73.477  1.28774       23.4      1.0      1.0     6.0
   41   5   2   2  37.778  75.556  1.25739       26.0      1.1      1.1     6.0
   42   4   1   3  37.926  75.852  1.25321       95.7      4.1      3.9     6.0
   43   0   0   4  38.019  76.039  1.2506        27.0      1.2      1.1     6.0
   44   3   3   3  38.496  76.992  1.23747       47.4      2.0      1.9     6.0
   45   6   2   1  39.846  79.691  1.20221       42.6      1.8      1.7     6.0
   46   5   4   1  40.408  80.816  1.18829       51.8      2.2      2.1     6.1
   47   5   3   2  40.607  81.215  1.18346       27.5      1.2      1.1     6.1
   48   6   0   2  41.726  83.451  1.15734       45.9      2.0      1.8     6.1
   49   4   3   3  42.427  84.854  1.14175       31.2      1.3      1.2     6.1
   50   5   1   3  42.983  85.966  1.12981       54.0      2.3      2.1     6.1
   51   3   0   4  43.073  86.147  1.1279        27.6      1.2      1.1     6.1
   52   3   1   4  43.628  87.257  1.11638       26.9      1.2      1.1     6.2
   53   6   2   2  43.949  87.897  1.10989       23.3      1.0      0.9     6.2
   54   5   2   3  44.647  89.293  1.09612       27.4      1.2      1.1     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)