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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NITROBARITE

2, syn

Ba[NO(3)](2)


Cubic  P 2(1)3  Z = 4

P2(1)3

26 .1 .1907

Ref.Str.:

         Birnstock R. (1967)

         * Z. Kristallogr., 124, 310-334

Reserv:

         N.A.D.

                   Initial data from BDM-file 

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

             a =   8.126    alpha =   90.0 
             b =   8.126    beta  =   90.0 
             c =   8.126    gamma =   90.0 

    Unit cell volume (cub. angs.) =   536.58

    Molar volume ( cub.cm/mol.) =    80.8 

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

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

   1 0.0     0.0     0.0      0.93   Ba    = 1.00
   2 0.3479  0.3479  0.3479   1.21   N     = 1.00
   3 0.6464  0.6464  0.6464   1.21   N     = 1.00
   4 0.273   0.2804  0.4686   1.16   O     = 1.00
   5 0.7021  0.6965  0.5153   1.16   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.0        0.0   
     2       2     0.3479     0.3479     0.3479
     3       3     0.6464     0.6464     0.6464
     4       4     0.273      0.2804     0.4686
     5       5     0.7021     0.6965     0.5153
     6       1     0.5        0.0        0.5   
     7       2     0.1521     0.6521     0.8479
     8       3     0.8536     0.3536     0.1464
     9       4     0.227      0.7196     0.9686
    10       5     0.7979     0.3035     0.0153
    11       1     0.0        0.5        0.5   
    12       2     0.6521     0.8479     0.1521
    13       3     0.3536     0.1464     0.8536
    14       4     0.727      0.7804     0.0314
    15       5     0.2979     0.1965     0.9847
    16       1     0.5        0.5        0.0   
    17       2     0.8479     0.1521     0.6521
    18       3     0.1464     0.8536     0.3536
    19       4     0.773      0.2196     0.5314
    20       5     0.2021     0.8035     0.4847
    21       4     0.2804     0.4686     0.273 
    22       4     0.4686     0.273      0.2804
    23       5     0.6965     0.5153     0.7021
    24       5     0.5153     0.7021     0.6965
    25       4     0.7196     0.9686     0.227 
    26       4     0.9686     0.227      0.7196
    27       5     0.3035     0.0153     0.7979
    28       5     0.0153     0.7979     0.3035
    29       4     0.7804     0.0314     0.727 
    30       4     0.0314     0.727      0.7804
    31       5     0.1965     0.9847     0.2979
    32       5     0.9847     0.2979     0.1965
    33       4     0.2196     0.5314     0.773 
    34       4     0.5314     0.773      0.2196
    35       5     0.8035     0.4847     0.2021
    36       5     0.4847     0.2021     0.8035


X-ray density (g/cm cub.)   =      3.23

MU (1/cm) =     577.12     Mass attenuation coefficient (cm**2/g) =    178.447

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

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

    1    Ba                  3.288       12
                                                 2.9427       4
                                                 2.9656       5
                                                 2.8584       4
                                                 2.9026       5
                                                 2.9427       4
                                                 2.9427       4
                                                 2.9656       5
                                                 2.9656       5
                                                 2.8584       4
                                                 2.8584       4
                                                 2.9026       5
                                                 2.9026       5
    2    N                   1.992        3
                                                 1.278        4
                                                 1.278        4
                                                 1.278        4
    3    N                   1.992        3
                                                 1.227        5
                                                 1.227        5
                                                 1.227        5
    4    O                   3.264        6
                                                 2.2065       4
                                                 2.2065       4
                                                 3.2352       4
                                                 2.8433       5
                                                 3.2245       5
                                                 3.2352       4
    5    O                   3.264        6
                                                 2.1152       5
                                                 2.1152       5
                                                 3.2245       4
                                                 3.1809       5
                                                 2.8433       4
                                                 3.1809       5

  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  7.704  15.408   0.087  108.34   12        3.4        5.1
    2   1   1   1  9.45   18.9     0.107   71.27    8      175.3     6086.0
    3   2   0   0 10.929  21.857   0.123   52.75    6      133.4     1957.2
    4   1   2   0 12.237  24.475   0.138   41.64   12       11.5       23.1
    5   2   1   0 12.237  24.475   0.138   41.64   12       73.5      938.8
    6   1   1   2 13.426  26.852   0.151   34.25   24       47.4      642.5
    7   2   2   0 15.552  31.104   0.174   25.03   12      136.5     1944.7
    8   2   2   1 16.522  33.043   0.185   21.96   24        4.7        4.1
    9   1   3   0 17.443  34.886   0.195   19.51   12        3.0        0.7
   10   3   1   0 17.443  34.886   0.195   19.51   12        7.1        4.1
   11   1   1   3 18.324  36.648   0.204   17.52   24      188.9     5209.5
   12   2   2   2 19.17   38.34    0.213   15.86    8      252.4     2806.2
   13   2   3   0 19.985  39.97    0.222   14.46   12        2.6        0.4
   14   3   2   0 19.985  39.97    0.222   14.46   12        0.6        0.0
   15   1   2   3 20.774  41.548   0.23    13.26   24       14.9       24.5
   16   3   2   1 20.774  41.548   0.23    13.26   24       10.4       12.0
   17   4   0   0 22.282  44.564   0.246   11.33    6      198.4      930.0
   18   1   4   0 23.007  46.013   0.254   10.54   12        9.8        4.3
   19   2   2   3 23.007  46.013   0.254   10.54   24       15.8       21.8
   20   4   1   0 23.007  46.013   0.254   10.54   12       23.4       24.1
   21   1   1   4 23.714  47.428   0.261    9.84   24       33.0       89.5
   22   3   3   0 23.714  47.428   0.261    9.84   12        2.8        0.3
   23   3   3   1 24.405  48.811   0.268    9.22   24      128.3     1266.2
   24   2   4   0 25.082  50.165   0.275    8.66   12      132.2      630.8
   25   4   2   0 25.082  50.165   0.275    8.66   12      124.3      557.8
   26   1   2   4 25.747  51.493   0.282    8.16   24       29.9       60.7
   27   4   2   1 25.747  51.493   0.282    8.16   24        1.8        0.2
   28   3   3   2 26.399  52.797   0.289    7.71   24       17.7       20.1
   29   2   2   4 27.67   55.341   0.301    6.93   24      126.6      926.3
   30   3   4   0 28.292  56.583   0.308    6.59   12        0.0        0.0
   31   4   3   0 28.292  56.583   0.308    6.59   12       12.5        4.3
   32   1   3   4 28.904  57.808   0.314    6.28   24       14.3       10.7
   33   1   5   0 28.904  57.808   0.314    6.28   12        4.1        0.4
   34   4   3   1 28.904  57.808   0.314    6.28   24       17.8       16.7
   35   5   1   0 28.904  57.808   0.314    6.28   12       11.3        3.3
   36   1   1   5 29.509  59.017   0.32     5.99   24      119.4      712.0
   37   3   3   3 29.509  59.017   0.32     5.99    8      116.9      227.6
   38   2   3   4 30.695  61.39    0.331    5.49   24       15.0       10.3
   39   2   5   0 30.695  61.39    0.331    5.49   12        6.3        0.9
   40   4   3   2 30.695  61.39    0.331    5.49   24       31.5       45.4
   41   5   2   0 30.695  61.39    0.331    5.49   12        6.1        0.9
   42   1   2   5 31.278  62.557   0.337    5.26   24       17.2       13.0
   43   5   2   1 31.278  62.557   0.337    5.26   24        5.4        1.3
   44   4   4   0 32.427  64.854   0.348    4.86   12      166.6      562.7
   45   2   2   5 32.993  65.986   0.353    4.69   24        5.1        1.0
   46   4   4   1 32.993  65.986   0.353    4.69   24        2.4        0.2
   47   3   3   4 33.554  67.109   0.359    4.52   24       27.1       27.8
   48   3   5   0 33.554  67.109   0.359    4.52   12        0.2        0.0
   49   5   3   0 33.554  67.109   0.359    4.52   12        3.3        0.2
   50   1   3   5 34.111  68.222   0.364    4.37   24      131.8      633.1
   51   5   3   1 34.111  68.222   0.364    4.37   24      133.3      647.5
   52   4   4   2 34.663  69.326   0.369    4.23   24      106.7      401.0
   53   6   0   0 34.663  69.326   0.369    4.23    6      143.1      180.4
   54   1   6   0 35.212  70.423   0.374    4.09   12        3.0        0.2
   55   6   1   0 35.212  70.423   0.374    4.09   12       29.1       14.5
   56   1   1   6 35.756  71.512   0.379    3.97   24       21.1       14.7
   57   2   3   5 35.756  71.512   0.379    3.97   24       13.9        6.4
   58   5   3   2 35.756  71.512   0.379    3.97   24       11.6        4.4
   59   2   6   0 36.835  73.671   0.389    3.75   12       96.8      146.6
   60   6   2   0 36.835  73.671   0.389    3.75   12      104.7      171.4
   61   1   2   6 37.37   74.741   0.394    3.65   24        6.4        1.2
   62   4   4   3 37.37   74.741   0.394    3.65   24        9.3        2.6
   63   4   5   0 37.37   74.741   0.394    3.65   12        2.2        0.1
   64   5   4   0 37.37   74.741   0.394    3.65   12       12.2        2.2
   65   6   2   1 37.37   74.741   0.394    3.65   24       14.5        6.4
   66   1   4   5 37.903  75.805   0.399    3.56   24        8.3        2.0
   67   5   4   1 37.903  75.805   0.399    3.56   24        2.9        0.3
   68   3   3   5 38.433  76.865   0.403    3.47   24      126.2      461.5
   69   2   2   6 38.96   77.92    0.408    3.4    24      124.2      436.7
   70   2   4   5 39.486  78.971   0.413    3.32   24        3.1        0.3
   71   3   6   0 39.486  78.971   0.413    3.32   12        1.2        0.0
   72   5   4   2 39.486  78.971   0.413    3.32   24       18.1        9.0
   73   6   3   0 39.486  78.971   0.413    3.32   12       18.3        4.6
   74   1   3   6 40.009  80.018   0.417    3.25   24       15.4        6.4
   75   6   3   1 40.009  80.018   0.417    3.25   24       14.4        5.6
   76   4   4   4 41.052  82.103   0.426    3.13    8      112.4      109.9
   77   2   3   6 41.571  83.141   0.431    3.08   24        5.3        0.7
   78   6   3   2 41.571  83.141   0.431    3.08   24        6.1        0.9
   79   1   7   0 42.089  84.177   0.435    3.03   12        8.5        0.9
   80   3   4   5 42.089  84.177   0.435    3.03   24        2.0        0.1
   81   5   4   3 42.089  84.177   0.435    3.03   24        7.8        1.6
   82   5   5   0 42.089  84.177   0.435    3.03   12        8.1        0.8
   83   7   1   0 42.089  84.177   0.435    3.03   12       10.1        1.3
   84   1   1   7 42.606  85.212   0.439    2.99   24      105.2      275.6
   85   5   5   1 42.606  85.212   0.439    2.99   24       84.9      179.4
   86   4   6   0 43.122  86.244   0.444    2.94   12       94.2      108.8
   87   6   4   0 43.122  86.244   0.444    2.94   12       96.6      114.5
   88   1   4   6 43.638  87.275   0.448    2.91   24       26.0       16.4
   89   2   7   0 43.638  87.275   0.448    2.91   12       11.9        1.7
   90   6   4   1 43.638  87.275   0.448    2.91   24       13.7        4.5
   91   7   2   0 43.638  87.275   0.448    2.91   12        4.1        0.2
   92   1   2   7 44.153  88.306   0.452    2.87   24       10.5        2.6
   93   3   3   6 44.153  88.306   0.452    2.87   24        8.3        1.7
   94   5   5   2 44.153  88.306   0.452    2.87   24        6.8        1.1
   95   7   2   1 44.153  88.306   0.452    2.87   24        5.2        0.7


  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   1   9.45   18.9    4.69155     6086.0    100.0    100.0     5.6
    2   2   0   0  10.929  21.857  4.063       1957.2     32.2     32.1     5.6
    3   2   1   0  12.237  24.475  3.63406      961.9     15.8     15.7     5.6
    4   1   1   2  13.426  26.852  3.31743      642.5     10.6     10.5     5.6
    5   2   2   0  15.552  31.104  2.87297     1944.7     32.0     31.7     5.6
    6   1   1   3  18.324  36.648  2.45008     5209.5     85.6     84.4     5.7
    7   2   2   2  19.17   38.34   2.34577     2806.2     46.1     45.4     5.7
    8   4   0   0  22.282  44.564  2.0315       930.0     15.3     14.9     5.7
    9   1   1   4  23.714  47.428  1.91532       89.8      1.5      1.4     5.7
   10   3   3   1  24.405  48.811  1.86423     1266.2     20.8     20.3     5.7
   11   2   4   0  25.082  50.165  1.81703     1188.6     19.5     19.0     5.7
   12   1   2   4  25.747  51.493  1.77324       60.9      1.0      1.0     5.8
   13   2   2   4  27.67   55.341  1.65871      926.3     15.2     14.7     5.8
   14   1   1   5  29.509  59.017  1.56385      939.6     15.4     14.8     5.8
   15   4   4   0  32.427  64.854  1.43649      562.7      9.2      8.8     5.9
   16   5   3   1  34.111  68.222  1.37354     1280.6     21.0     19.9     5.9
   17   4   4   2  34.663  69.326  1.35433      581.4      9.6      9.0     5.9
   18   6   2   0  36.835  73.671  1.28483      318.1      5.2      4.9     6.0
   19   3   3   5  38.433  76.865  1.2392       461.5      7.6      7.1     6.0
   20   2   2   6  38.96   77.92   1.22504      436.7      7.2      6.7     6.0
   21   4   4   4  41.052  82.103  1.17289      109.9      1.8      1.7     6.1
   22   1   1   7  42.606  85.212  1.13787      455.0      7.5      6.8     6.1
   23   6   4   0  43.122  86.244  1.12687      223.3      3.7      3.3     6.1

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)