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

                            ***

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

18, t-diopside, syn, at 300'C, f-pyroxenes, sf-Ca-Na-pyroxenes, s-aegirine

(Na,Ca)(Al,Fe)Si(2)O(6)


Monoclinic  C 2/c  Z = 4

C2/c

15 .3 .16

Ref.Str.:

         Tribaudino M., Mantovani L. (2014)

         * Mineral. Mag., 78, 311-324

         L: $Na0.53 Ca0.47 Al0.53 Fe0.47 Si2 O6$

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   9.616    alpha =   90.0 
             b =   8.804    beta  =  106.67
             c =   5.274    gamma =   90.0 

    Unit cell volume (cub. angs.) =   427.73

    Molar volume ( cub.cm/mol.) =    64.41

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

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

   1 0.0     0.3004  0.25     0.0    Na    = 0.53, Ca    = 0.47
   2 0.0     0.9044  0.25     0.0    Al    = 0.53, Fe    = 0.47
   3 0.2886  0.0923  0.2297   0.0    Si    = 1.00
   4 0.1128  0.0804  0.1344   0.0    O     = 1.00
   5 0.3602  0.2546  0.3063   0.0    O     = 1.00
   6 0.3517  0.0131  0.0009   0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.3004     0.25  
     2       2     0.0        0.9044     0.25  
     3       3     0.2886     0.0923     0.2297
     4       4     0.1128     0.0804     0.1344
     5       5     0.3602     0.2546     0.3063
     6       6     0.3517     0.0131     0.0009
     7       1     0.0        0.6996     0.75  
     8       2     0.0        0.0956     0.75  
     9       3     0.7114     0.9077     0.7703
    10       4     0.8872     0.9196     0.8656
    11       5     0.6398     0.7454     0.6937
    12       6     0.6483     0.9869     0.9991
    13       3     0.2886     0.9077     0.7297
    14       4     0.1128     0.9196     0.6344
    15       5     0.3602     0.7454     0.8063
    16       6     0.3517     0.9869     0.5009
    17       3     0.7114     0.0923     0.2703
    18       4     0.8872     0.0804     0.3656
    19       5     0.6398     0.2546     0.1937
    20       6     0.6483     0.0131     0.4991
    21       1     0.5        0.1996     0.75  
    22       2     0.5        0.5956     0.75  
    23       3     0.7886     0.4077     0.7297
    24       4     0.6128     0.4196     0.6344
    25       5     0.8602     0.2454     0.8063
    26       6     0.8517     0.4869     0.5009
    27       1     0.5        0.8004     0.25  
    28       2     0.5        0.4044     0.25  
    29       3     0.2114     0.5923     0.2703
    30       4     0.3872     0.5804     0.3656
    31       5     0.1398     0.7546     0.1937
    32       6     0.1483     0.5131     0.4991
    33       3     0.7886     0.5923     0.2297
    34       4     0.6128     0.5804     0.1344
    35       5     0.8602     0.7546     0.3063
    36       6     0.8517     0.5131     0.0009
    37       3     0.2114     0.4077     0.7703
    38       4     0.3872     0.4196     0.8656
    39       5     0.1398     0.2454     0.6937
    40       6     0.1483     0.4869     0.9991


X-ray density (g/cm cub.)   =      3.47

MU (1/cm) =     225.86     Mass attenuation coefficient (cm**2/g) =     65.028

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

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

    1   Na   ,Ca             2.88         8
                                                 2.3831       4
                                                 2.3831       4
                                                 2.3901       5
                                                 2.7501       6
                                                 2.4883       6
                                                 2.4883       6
                                                 2.3901       5
                                                 2.7501       6
    2   Al   ,Fe             2.592        6
                                                 2.0805       4
                                                 2.0107       4
                                                 2.0107       4
                                                 2.0805       4
                                                 1.9656       5
                                                 1.9656       5
    3    Si                  2.1          4
                                                 1.6231       4
                                                 1.5872       5
                                                 1.6523       6
                                                 1.6664       6
    4    O                   3.264       11
                                                 2.7561       5
                                                 2.6556       6
                                                 2.6374       4
                                                 2.993        4
                                                 2.993        4
                                                 2.6728       6
                                                 2.7768       4
                                                 2.9314       5
                                                 2.8889       5
                                                 3.231        5
                                                 2.8153       5
    5    O                   3.264        9
                                                 2.7561       4
                                                 2.6544       6
                                                 2.5812       6
                                                 2.915        5
                                                 2.9314       4
                                                 2.8889       4
                                                 3.231        4
                                                 2.8153       4
                                                 3.0109       6
    6    O                   3.264        8
                                                 2.6556       4
                                                 2.6544       5
                                                 2.8641       6
                                                 2.6728       4
                                                 2.5812       5
                                                 2.6471       6
                                                 2.6471       6
                                                 3.0109       5

  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  8.079  16.158   0.079   98.32    4       26.1      146.3
    2   2   0   0 11.198  22.396   0.109   50.14    2       17.3       16.4
    3   1   1  -1 11.716  23.431   0.114   45.62    4       25.7       66.0
    4   0   2   0 11.724  23.448   0.114   45.56    2       49.1      119.8
    5   1   1   1 14.294  28.587   0.138   29.98    4       11.2        8.2
    6   0   2   1 15.635  31.269   0.151   24.74    4       21.3       24.6
    7   2   2   0 16.324  32.648   0.157   22.54    4       47.4      110.9
    8   2   2  -1 17.519  35.039   0.168   19.33    4      159.6     1076.5
    9   3   1   0 17.969  35.938   0.172   18.29    4      102.4      419.1
   10   3   1  -1 18.14   36.28    0.174   17.91    4       68.5      183.6
   11   1   3   0 18.656  37.312   0.179   16.84    4        1.0        0.0
   12   2   0  -2 20.586  41.172   0.197   13.54    2       20.8        6.4
   13   1   3  -1 20.601  41.202   0.197   13.51    4       97.5      281.1
   14   0   0   2 20.737  41.474   0.198   13.32    2      171.7      429.3
   15   1   1  -2 20.739  41.478   0.198   13.31    4        6.7        1.3
   16   2   2   1 21.14   42.28    0.202   12.76    4      123.9      428.2
   17   1   3   1 22.263  44.525   0.212   11.35    4        0.8        0.0
   18   4   0   0 22.855  45.709   0.217   10.7     2       25.0        7.3
   19   3   1   1 23.272  46.545   0.221   10.27    4       64.8       94.4
   20   3   1  -2 23.685  47.37    0.225    9.87    4        9.9        2.1
   21   1   1   2 23.955  47.909   0.227    9.62    4       85.4      153.3
   22   2   2  -2 23.96   47.921   0.227    9.62    4       13.0        3.5
   23   0   4   0 23.978  47.956   0.227    9.6     2       15.5        2.5
   24   0   2   2 24.094  48.188   0.228    9.49    4       55.4       63.7
   25   3   3   0 24.936  49.872   0.236    8.78    4       52.1       52.1
   26   3   3  -1 25.067  50.135   0.237    8.68    4      103.7      204.0
   27   4   2  -1 25.403  50.807   0.24     8.42    4       76.8      108.7
   28   4   2   0 25.998  51.995   0.245    7.99    4       13.3        3.1
   29   0   4   1 26.313  52.626   0.248    7.77    4       85.4      123.9
   30   4   0  -2 26.373  52.746   0.248    7.73    2      115.1      112.0
   31   2   0   2 26.746  53.492   0.252    7.49    2       91.8       69.0
   32   2   4   0 26.77   53.539   0.252    7.47    4        4.0        0.3
   33   1   3  -2 27.132  54.264   0.255    7.25    4       46.8       34.7
   34   2   4  -1 27.589  55.177   0.259    6.98    4       47.6       34.6
   35   5   1  -1 28.526  57.051   0.267    6.47    4       34.2       16.5
   36   4   2  -2 29.241  58.481   0.273    6.12    4       34.4       15.8
   37   3   3   1 29.245  58.491   0.273    6.11    4       47.6       30.3
   38   2   2   2 29.589  59.179   0.276    5.95    4       28.5       10.6
   39   3   3  -2 29.598  59.196   0.276    5.95    4       20.9        5.7
   40   5   1   0 29.736  59.473   0.277    5.89    4       50.7       33.1
   41   1   3   2 29.829  59.658   0.278    5.85    4       38.6       19.1
   42   2   4   1 30.259  60.519   0.282    5.66    4       29.6       10.8
   43   4   2   1 30.848  61.697   0.287    5.43    4       37.1       16.3
   44   1   5   0 31.143  62.287   0.289    5.31    4      106.9      132.7
   45   1   1  -3 31.451  62.902   0.292    5.2     4       15.0        2.6
   46   5   1  -2 31.485  62.97    0.292    5.19    4       19.5        4.3
   47   3   1   2 31.93   63.86    0.296    5.03    4       45.2       22.4
   48   3   1  -3 32.488  64.976   0.3      4.84    4       62.2       41.0
   49   2   4  -2 32.506  65.012   0.3      4.84    4        6.1        0.4
   50   1   5  -1 32.517  65.034   0.3      4.84    4       31.5       10.5
   51   0   4   2 32.616  65.231   0.301    4.8     4       75.8       60.3
   52   2   2  -3 33.33   66.66    0.307    4.59    4      131.9      174.5
   53   4   4  -1 33.703  67.405   0.31     4.48    4       10.5        1.1
   54   1   5   1 33.751  67.503   0.311    4.47    4        7.5        0.5
   55   5   3  -1 33.872  67.745   0.312    4.43    4      133.7      173.2
   56   4   4   0 34.204  68.408   0.314    4.34    4       89.5       76.1
   57   0   2   3 34.657  69.313   0.318    4.23    4       25.7        6.1
   58   5   1   1 34.859  69.718   0.319    4.18    4       21.4        4.2
   59   5   3   0 34.976  69.953   0.32     4.15    4       28.8        7.5
   60   1   1   3 35.148  70.296   0.322    4.11    4       18.6        3.1
   61   6   0   0 35.633  71.266   0.326    4.0     2       99.2       43.0
   62   3   5   0 35.844  71.688   0.327    3.95    4       86.1       64.0
   63   3   5  -1 35.95   71.9     0.328    3.93    4       13.4        1.5
   64   6   0  -2 36.057  72.114   0.329    3.91    2      119.3       60.8
   65   6   2  -1 36.443  72.887   0.332    3.83    4       59.8       30.0
   66   1   3  -3 36.56   73.121   0.333    3.8     4      133.6      148.6
   67   4   0   2 36.578  73.156   0.333    3.8     2      129.6       69.7
   68   5   3  -2 36.592  73.184   0.333    3.8     4       26.2        5.7
   69   4   2  -3 36.623  73.247   0.333    3.79    4       39.8       13.1
   70   3   3   2 37.007  74.014   0.336    3.72    4       11.9        1.1
   71   4   4  -2 37.017  74.035   0.337    3.72    4       23.3        4.4
   72   2   4   2 37.327  74.655   0.339    3.66    4       27.6        6.1
   73   3   3  -3 37.529  75.057   0.341    3.62    4       41.6       13.7
   74   0   6   0 37.559  75.119   0.341    3.62    2      119.6       56.6
   75   1   5  -2 37.65   75.3     0.341    3.6     4       20.7        3.4
   76   5   1  -3 38.067  76.134   0.345    3.53    4       37.3       10.8
   77   6   2   0 38.098  76.196   0.345    3.53    4       13.8        1.5
   78   4   4   1 38.457  76.914   0.348    3.47    4       20.6        3.2
   79   6   2  -2 38.512  77.023   0.348    3.46    4       43.0       14.0
   80   4   2   2 39.021  78.043   0.352    3.39    4       59.8       26.5
   81   0   6   1 39.403  78.806   0.355    3.33    4       33.6        8.2
   82   3   5   1 39.455  78.911   0.355    3.33    4       26.1        4.9
   83   3   5  -2 39.763  79.525   0.358    3.29    4      132.1      125.3
   84   5   3   1 39.772  79.544   0.358    3.28    4      163.8      192.7
   85   2   6   0 39.775  79.549   0.358    3.28    4       16.3        1.9
   86   1   5   2 39.965  79.93    0.359    3.26    4       73.5       38.5
   87   1   3   3 40.048  80.095   0.36     3.25    4       28.6        5.8
   88   2   2   3 40.412  80.823   0.362    3.2     4       95.0       63.2
   89   2   6  -1 40.45   80.9     0.363    3.2     4       18.2        2.3
   90   2   4  -3 40.731  81.463   0.365    3.17    4       59.8       24.7
   91   7   1  -1 41.243  82.485   0.369    3.11    4       22.2        3.3
   92   0   4   3 41.971  83.942   0.374    3.04    4       29.9        6.0
   93   7   1  -2 42.683  85.365   0.379    2.98    4      118.4       91.3
   94   2   0  -4 42.723  85.445   0.379    2.98    2        2.5        0.0
   95   2   6   1 42.727  85.454   0.379    2.98    4        2.4        0.0
   96   5   3  -3 42.864  85.728   0.38     2.96    4       84.5       46.3
   97   3   1   3 43.052  86.103   0.382    2.95    4       28.3        5.2
   98   5   1   2 43.281  86.562   0.383    2.93    4       28.8        5.3
   99   6   2   1 43.35   86.7     0.384    2.93    4       87.3       48.8
  100   7   1   0 43.412  86.824   0.384    2.92    4       55.3       19.5
  101   5   5  -1 43.612  87.224   0.386    2.91    4       16.8        1.8
  102   6   4  -1 43.666  87.333   0.386    2.91    4        4.9        0.2
  103   3   1  -4 43.757  87.514   0.387    2.9     4      101.0       64.7
  104   4   4  -3 43.839  87.677   0.387    2.89    4       21.4        2.9
  105   1   1  -4 43.956  87.912   0.388    2.89    4       43.2       11.8
  106   6   2  -3 44.156  88.311   0.389    2.87    4       20.3        2.6
  107   5   5   0 44.642  89.284   0.393    2.85    4        0.8        0.0
  108   4   0  -4 44.687  89.374   0.393    2.84    2       82.4       21.1
  109   2   6  -2 44.726  89.453   0.393    2.84    4       62.4       24.2
  110   0   6   2 44.826  89.652   0.394    2.84    4      122.5       93.1


  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   8.079  16.158  6.36468      146.3     13.6     13.8     5.6
    2   2   0   0  11.198  22.396  4.60593       16.4      1.5      1.5     5.6
    3   0   2   0  11.724  23.448  4.402        185.8     17.3     17.4     5.6
    4   0   2   1  15.635  31.269  3.31896       24.6      2.3      2.3     5.6
    5   2   2   0  16.324  32.648  3.18234      110.9     10.3     10.3     5.6
    6   2   2  -1  17.519  35.039  2.97134     1076.5    100.0    100.0     5.7
    7   3   1   0  17.969  35.938  2.89934      419.1     38.9     38.9     5.7
    8   3   1  -1  18.14   36.28   2.87296      183.6     17.1     17.0     5.7
    9   1   3  -1  20.601  41.202  2.54209      287.5     26.7     26.6     5.7
   10   0   0   2  20.737  41.474  2.52617      430.6     40.0     39.7     5.7
   11   2   2   1  21.14   42.28   2.48014      428.2     39.8     39.5     5.7
   12   3   1   1  23.272  46.545  2.26388       94.4      8.8      8.7     5.7
   13   1   1   2  23.955  47.909  2.20304      159.4     14.8     14.6     5.7
   14   0   2   2  24.094  48.188  2.19103       63.7      5.9      5.8     5.7
   15   3   3   0  24.936  49.872  2.12156       52.1      4.8      4.8     5.7
   16   3   3  -1  25.067  50.135  2.11116      204.0     18.9     18.7     5.7
   17   4   2  -1  25.403  50.807  2.08504      108.7     10.1      9.9     5.8
   18   0   4   1  26.313  52.626  2.01784      123.9     11.5     11.3     5.8
   19   4   0  -2  26.373  52.746  2.0136       112.0     10.4     10.2     5.8
   20   2   0   2  26.746  53.492  1.98753       69.3      6.4      6.3     5.8
   21   1   3  -2  27.132  54.264  1.96137       34.7      3.2      3.2     5.8
   22   2   4  -1  27.589  55.177  1.93137       34.6      3.2      3.1     5.8
   23   5   1  -1  28.526  57.051  1.87301       16.5      1.5      1.5     5.8
   24   3   3   1  29.245  58.491  1.83085       46.2      4.3      4.2     5.8
   25   2   2   2  29.589  59.179  1.81145       16.2      1.5      1.5     5.8
   26   5   1   0  29.736  59.473  1.80331       33.1      3.1      3.0     5.8
   27   1   3   2  29.829  59.658  1.79822       19.1      1.8      1.7     5.8
   28   2   4   1  30.259  60.519  1.77502       10.8      1.0      1.0     5.8
   29   4   2   1  30.848  61.697  1.74438       16.3      1.5      1.5     5.8
   30   1   5   0  31.143  62.287  1.72949      132.7     12.3     11.9     5.8
   31   3   1   2  31.93   63.86   1.69122       22.4      2.1      2.0     5.9
   32   3   1  -3  32.488  64.976  1.66529       51.9      4.8      4.6     5.9
   33   0   4   2  32.616  65.231  1.65948       60.3      5.6      5.4     5.9
   34   2   2  -3  33.33   66.66   1.62788      174.5     16.2     15.6     5.9
   35   5   3  -1  33.872  67.745  1.60486      173.2     16.1     15.4     5.9
   36   4   4   0  34.204  68.408  1.59117       76.1      7.1      6.8     5.9
   37   6   0   0  35.633  71.266  1.53531       43.0      4.0      3.8     5.9
   38   3   5   0  35.844  71.688  1.52748       64.0      5.9      5.7     5.9
   39   6   0  -2  36.057  72.114  1.51967       60.8      5.6      5.4     5.9
   40   6   2  -1  36.443  72.887  1.50575       30.0      2.8      2.6     6.0
   41   1   3  -3  36.56   73.121  1.5016       218.3     20.3     19.3     6.0
   42   4   2  -3  36.623  73.247  1.49938       13.1      1.2      1.2     6.0
   43   3   3  -3  37.529  75.057  1.46835       13.7      1.3      1.2     6.0
   44   0   6   0  37.559  75.119  1.46733       56.6      5.3      5.0     6.0
   45   6   2  -2  38.512  77.023  1.43648       14.0      1.3      1.2     6.0
   46   4   2   2  39.021  78.043  1.42066       26.5      2.5      2.3     6.0
   47   5   3   1  39.772  79.544  1.39818      319.9     29.7     27.9     6.0
   48   1   5   2  39.965  79.93   1.39255       38.5      3.6      3.3     6.0
   49   2   2   3  40.412  80.823  1.37976       63.2      5.9      5.5     6.1
   50   2   4  -3  40.731  81.463  1.37079       24.7      2.3      2.1     6.1
   51   7   1  -2  42.683  85.365  1.31938       91.3      8.5      7.8     6.1
   52   5   3  -3  42.864  85.728  1.31488       46.3      4.3      4.0     6.1
   53   6   2   1  43.35   86.7    1.30302       48.8      4.5      4.2     6.1
   54   7   1   0  43.412  86.824  1.30152       19.5      1.8      1.7     6.1
   55   3   1  -4  43.757  87.514  1.29332       64.7      6.0      5.5     6.2
   56   1   1  -4  43.956  87.912  1.28865       11.8      1.1      1.0     6.2
   57   4   0  -4  44.687  89.374  1.27193       21.1      2.0      1.8     6.2
   58   2   6  -2  44.726  89.453  1.27104       24.2      2.2      2.1     6.2
   59   0   6   2  44.826  89.652  1.26882       93.1      8.6      7.9     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)