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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MATLOCKITE

5, t-matlockite, analogue

PbBrF


Tetragonal  P 4/nmm  Z = 2

P4/nmm

20 .6 .16

Ref.Str.:

         Nieuwenkamp W., Bijvoet J. (1932)

         * Z. Kristallogr., 81, 157-160

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   4.18     alpha =   90.0 
             b =   4.18     beta  =   90.0 
             c =   7.59     gamma =   90.0 

    Unit cell volume (cub. angs.) =   132.62

    Molar volume ( cub.cm/mol.) =    39.94

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

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

   1 0.0     0.5     0.195    0.0    Pb    = 1.00
   2 0.0     0.5     0.65     0.0    Br    = 1.00
   3 0.5     0.5     0.0      0.0    F     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.0        0.5        0.195 
     2       2     0.0        0.5        0.65  
     3       3     0.5        0.5        0.0   
     4       1     0.5        0.0        0.805 
     5       2     0.5        0.0        0.35  
     6       3     0.0        0.0        0.0   


X-ray density (g/cm cub.)   =      7.66

MU (1/cm) =    1410.469    Mass attenuation coefficient (cm**2/g) =    184.058

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

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

    1    Pb                  3.864        9
                                                 3.4534       2
                                                 2.561        3
                                                 2.561        3
                                                 3.1812       2
                                                 3.1812       2
                                                 3.1812       2
                                                 3.1812       2
                                                 2.561        3
                                                 2.561        3
    2    Br                  4.704       12
                                                 4.18         2
                                                 4.18         2
                                                 4.18         2
                                                 4.18         2
                                                 3.3801       3
                                                 3.3801       3
                                                 3.7311       2
                                                 3.7311       2
                                                 3.7311       2
                                                 3.7311       2
                                                 3.3801       3
                                                 3.3801       3
    3    F                   3.948        8
                                                 3.3801       2
                                                 3.3801       2
                                                 3.3801       2
                                                 3.3801       2
                                                 2.9557       3
                                                 2.9557       3
                                                 2.9557       3
                                                 2.9557       3

  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   0   0   1  5.825  11.65    0.066  191.21    2       29.6     1902.8
    2   0   0   2 11.711  23.422   0.132   45.66    2      111.3     6434.6
    3   1   0   1 12.144  24.289   0.137   42.31    8       83.2    13316.5
    4   1   1   0 15.106  30.212   0.169   26.64    4      176.8    18935.6
    5   1   0   2 15.911  31.822   0.178   23.82    8      138.1    20673.1
    6   1   1   1 16.241  32.481   0.182   22.79    8        2.1        4.4
    7   0   0   3 17.726  35.451   0.198   18.84    2       46.6      464.5
    8   1   1   2 19.288  38.577   0.214   15.64    8      127.3    11533.8
    9   1   0   3 20.848  41.695   0.231   13.16    8       79.2     3757.9
   10   2   0   0 21.627  43.253   0.239   12.12    4      186.1     9545.4
   11   2   0   1 22.475  44.949   0.248   11.11    8       23.8      286.3
   12   1   1   3 23.626  47.252   0.26     9.93    8       68.1     2094.9
   13   0   0   4 23.95   47.901   0.264    9.62    2        5.7        3.6
   14   2   0   2 24.882  49.764   0.273    8.82    8       94.7     3599.5
   15   2   1   1 25.111  50.222   0.275    8.64   16       71.9     4065.2
   16   1   0   4 26.475  52.951   0.289    7.66    8      141.1     6941.1
   17   2   1   2 27.344  54.688   0.298    7.12   16      116.9     8856.6
   18   2   0   3 28.558  57.116   0.31     6.45    8       43.5      556.3
   19   1   1   4 28.842  57.684   0.313    6.31    8       25.6      187.8
   20   0   0   5 30.493  60.986   0.329    5.57    2      117.8      878.9
   21   2   1   3 30.819  61.639   0.333    5.44   16       69.3     2375.2
   22   2   2   0 31.414  62.828   0.338    5.21    4      161.5     3091.6
   23   2   2   1 32.073  64.147   0.345    4.98    8       19.9       89.9
   24   1   0   5 32.674  65.348   0.35     4.79    8       26.4      151.4
   25   2   0   4 33.25   66.5     0.356    4.61    8        6.0        7.6
   26   2   2   2 34.01   68.021   0.363    4.4     8       85.5     1462.8
   27   3   0   1 34.199  68.398   0.365    4.35    8       64.5      821.6
   28   1   1   5 34.781  69.562   0.37     4.2     8       94.5     1704.5
   29   2   1   4 35.34   70.68    0.375    4.06   16      126.1     5876.5
   30   3   1   0 35.643  71.287   0.378    4.0     8      136.4     3380.4
   31   3   0   2 36.08   72.16    0.382    3.9     8      104.6     1941.4
   32   3   1   1 36.264  72.528   0.384    3.86   16        2.4        2.1
   33   2   2   3 37.13   74.26    0.392    3.7     8       40.6      276.8
   34   0   0   6 37.511  75.022   0.395    3.63    2       89.1      327.7
   35   3   1   2 38.103  76.205   0.401    3.53   16       97.2     3034.5
   36   2   0   5 38.84   77.681   0.407    3.41    8      105.6     1730.8
   37   3   0   3 39.133  78.266   0.41     3.37    8       62.7      602.0
   38   1   0   6 39.508  79.017   0.413    3.32    8       63.1      601.0
   39   2   1   5 40.818  81.637   0.424    3.16   16       23.8      162.4
   40   3   1   3 41.108  82.216   0.427    3.13   16       53.5      815.1
   41   2   2   4 41.349  82.699   0.429    3.1     8        6.2        5.3
   42   1   1   6 41.479  82.957   0.43     3.09    8       70.7      702.0
   43   3   2   1 42.232  84.463   0.436    3.02   16       59.0      955.5
   44   3   0   4 43.304  86.608   0.445    2.93    8      115.2     1769.5
   45   3   2   2 44.006  88.012   0.451    2.88   16       95.6     2398.9


  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   0   0   1   5.825  11.65   7.59        1902.8      9.2      9.3     5.6
    2   0   0   2  11.711  23.422  3.795       6434.6     31.1     31.3     5.6
    3   1   0   1  12.144  24.289  3.66146    13316.5     64.4     64.8     5.6
    4   1   1   0  15.106  30.212  2.95571    18935.6     91.6     91.7     5.6
    5   1   0   2  15.911  31.822  2.80975    20673.1    100.0    100.0     5.6
    6   0   0   3  17.726  35.451  2.53         464.5      2.2      2.2     5.7
    7   1   1   2  19.288  38.577  2.33189    11533.8     55.8     55.4     5.7
    8   1   0   3  20.848  41.695  2.16442     3757.9     18.2     18.0     5.7
    9   2   0   0  21.627  43.253  2.09        9545.4     46.2     45.7     5.7
   10   2   0   1  22.475  44.949  2.015        286.3      1.4      1.4     5.7
   11   1   1   3  23.626  47.252  1.92203     2094.9     10.1     10.0     5.7
   12   2   0   2  24.882  49.764  1.83073     3599.5     17.4     17.1     5.7
   13   2   1   1  25.111  50.222  1.81511     4065.2     19.7     19.3     5.8
   14   1   0   4  26.475  52.951  1.72781     6941.1     33.6     32.8     5.8
   15   2   1   2  27.344  54.688  1.67695     8856.6     42.8     41.8     5.8
   16   2   0   3  28.558  57.116  1.61131      556.3      2.7      2.6     5.8
   17   0   0   5  30.493  60.986  1.518        878.9      4.3      4.1     5.8
   18   2   1   3  30.819  61.639  1.50347     2375.2     11.5     11.1     5.8
   19   2   2   0  31.414  62.828  1.47785     3091.6     15.0     14.4     5.9
   20   2   2   2  34.01   68.021  1.37712     1462.8      7.1      6.8     5.9
   21   3   0   1  34.199  68.398  1.37043      821.6      4.0      3.8     5.9
   22   1   1   5  34.781  69.562  1.35032     1704.5      8.2      7.9     5.9
   23   2   1   4  35.34   70.68   1.33167     5876.5     28.4     27.1     5.9
   24   3   1   0  35.643  71.287  1.32183     3380.4     16.4     15.5     5.9
   25   3   0   2  36.08   72.16   1.30796     1941.4      9.4      8.9     5.9
   26   2   2   3  37.13   74.26   1.27609      276.8      1.3      1.3     6.0
   27   0   0   6  37.511  75.022  1.265        327.7      1.6      1.5     6.0
   28   3   1   2  38.103  76.205  1.24828     3034.5     14.7     13.8     6.0
   29   2   0   5  38.84   77.681  1.22822     1730.8      8.4      7.9     6.0
   30   3   0   3  39.133  78.266  1.22049      602.0      2.9      2.7     6.0
   31   1   0   6  39.508  79.017  1.21077      601.0      2.9      2.7     6.0
   32   3   1   3  41.108  82.216  1.17157      815.1      3.9      3.7     6.1
   33   1   1   6  41.479  82.957  1.16296      702.0      3.4      3.1     6.1
   34   3   2   1  42.232  84.463  1.14603      955.5      4.6      4.3     6.1
   35   3   0   4  43.304  86.608  1.12307     1769.5      8.6      7.9     6.1
   36   3   2   2  44.006  88.012  1.10874     2398.9     11.6     10.6     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)