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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MONTROYDITE

2, t-montroydite, syn

HgO


Orthorhombic  P nma  Z = 4

Pnma

8 .11 .17

Ref.Str.:

         Aurivillius K. (1964)

         * Acta Chem. Scand., 18, 1305-1306

         R: N.A.D.

                   Initial data from BDM-file 

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

             a =   6.6129   alpha =   90.0 
             b =   5.5208   beta  =   90.0 
             c =   3.5219   gamma =   90.0 

    Unit cell volume (cub. angs.) =   128.58

    Molar volume ( cub.cm/mol.) =    19.36

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

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

   1 0.1136  0.25    0.2456   1.2    Hg    = 1.00
   2 0.3592  0.25    0.5955   1.47   O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.1136     0.25       0.2456
     2       2     0.3592     0.25       0.5955
     3       1     0.3864     0.75       0.7456
     4       2     0.1408     0.75       0.0955
     5       1     0.6136     0.25       0.2544
     6       2     0.8592     0.25       0.9045
     7       1     0.8864     0.75       0.7544
     8       2     0.6408     0.75       0.4045


X-ray density (g/cm cub.)   =     11.18

MU (1/cm) =    2246.986    Mass attenuation coefficient (cm**2/g) =    200.894

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

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

    1    Hg                  2.976        6
                                                 2.0387       2
                                                 2.8071       2
                                                 2.8163       2
                                                 2.8163       2
                                                 2.8662       2
                                                 2.0672       2
    2    O                   3.264        0

  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   2   0   0 13.472  26.943   0.151   34.0     2       32.4      430.8
    2   1   0   1 14.347  28.694   0.161   29.75    4       18.1      236.9
    3   0   1   1 15.036  30.072   0.168   26.91    4      240.7    37703.3
    4   2   1   0 15.756  31.513   0.176   24.33    4      225.5    29940.9
    5   0   2   0 16.203  32.407   0.181   22.91    2      271.6    20443.3
    6   1   1   1 16.522  33.043   0.185   21.96    8        9.9      105.0
    7   2   0   1 18.635  37.27    0.207   16.88    4      246.5    24809.4
    8   2   1   1 20.406  40.812   0.226   13.8     8       34.9      813.1
    9   2   2   0 21.316  42.632   0.236   12.52    4       28.5      245.3
   10   1   2   1 21.912  43.825   0.242   11.77    8       14.2      114.9
   11   3   0   1 24.346  48.692   0.268    9.27    4       15.2       52.0
   12   2   2   1 25.102  50.204   0.275    8.65    8      215.2    19389.9
   13   3   1   1 25.799  51.598   0.283    8.13    8        1.2        0.6
   14   0   0   2 25.94   51.879   0.284    8.03    2      199.1     3849.5
   15   1   0   2 26.915  53.83    0.294    7.38    4       18.0       57.8
   16   4   0   0 27.77   55.54    0.302    6.87    2      202.7     3414.5
   17   0   3   1 28.182  56.363   0.307    6.65    4      187.7     5668.4
   18   1   1   2 28.273  56.547   0.307    6.6     8        0.1        0.0
   19   2   3   0 28.622  57.244   0.311    6.42    4      178.4     4943.2
   20   4   1   0 29.102  58.204   0.316    6.18    4       59.6      530.4
   21   1   3   1 29.105  58.211   0.316    6.18    8        5.2        8.1
   22   2   0   2 29.709  59.417   0.322    5.9     4       28.0      111.9
   23   3   2   1 29.855  59.71    0.323    5.84    8       12.4       43.8
   24   4   0   1 30.978  61.956   0.334    5.38    4       49.4      318.0
   25   2   1   2 30.988  61.976   0.334    5.37    8      187.1     9096.3
   26   0   2   2 31.255  62.51    0.337    5.27    4      178.9     4083.2
   27   2   3   1 31.776  63.552   0.342    5.08    8       27.3      183.4
   28   1   2   2 32.125  64.25    0.345    4.96    8       15.2       55.7
   29   4   1   1 32.227  64.455   0.346    4.93    8      166.4     6606.5
   30   4   2   0 32.895  65.789   0.353    4.72    4      181.2     3746.0
   31   0   4   0 33.924  67.848   0.362    4.42    2      185.1     1832.6
   32   3   0   2 34.047  68.093   0.363    4.39    4       13.0       17.8
   33   2   2   2 34.663  69.326   0.369    4.23    8       25.2      129.9
   34   3   1   2 35.239  70.478   0.375    4.09    8        3.8        2.8
   35   4   2   1 35.837  71.674   0.38     3.95    8       44.9      386.6
   36   3   3   1 35.979  71.958   0.381    3.92    8        0.1        0.0
   37   2   4   0 37.212  74.424   0.393    3.68    4       21.2       40.2
   38   1   4   1 37.635  75.27    0.396    3.61    8        8.5       12.6
   39   1   3   2 38.063  76.126   0.4      3.53    8        1.0        0.2
   40   5   0   1 38.471  76.942   0.404    3.47    4        6.2        3.3
   41   3   2   2 38.723  77.446   0.406    3.43    8       11.5       21.8
   42   4   3   0 38.78   77.56    0.407    3.42    4       48.2      192.0
   43   5   1   1 39.611  79.222   0.414    3.3     8        5.5        4.8
   44   4   0   2 39.723  79.447   0.415    3.29    4      145.0     1673.7
   45   2   4   1 40.023  80.046   0.417    3.25    8      157.0     3879.7
   46   2   3   2 40.444  80.887   0.421    3.2     8      153.7     3661.3
   47   4   1   2 40.854  81.708   0.425    3.15    8       41.4      261.8
   48   4   3   1 41.561  83.122   0.431    3.08    8      138.5     2857.4
   49   1   0   3 41.789  83.579   0.433    3.06    4       10.5        8.2
   50   0   1   3 42.129  84.258   0.435    3.03    4      155.1     1761.5
   51   1   1   3 42.91   85.819   0.442    2.96    8        6.4        5.9
   52   5   2   1 42.987  85.974   0.443    2.96    8        5.6        4.4
   53   3   4   1 43.935  87.87    0.45     2.89    8        7.9        8.8
   54   2   0   3 44.128  88.256   0.452    2.88    4      132.3     1218.9
   55   4   2   2 44.215  88.429   0.453    2.87    8      133.0     2456.8
   56   6   0   0 44.338  88.676   0.454    2.86    2       54.5      102.7
   57   3   3   2 44.35   88.699   0.454    2.86    8        2.2        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   2   0   0  13.472  26.943  3.30645      430.8      1.1      1.1     5.6
    2   0   1   1  15.036  30.072  2.96918    37703.3    100.0    100.0     5.6
    3   2   1   0  15.756  31.513  2.83662    29940.9     79.4     79.3     5.6
    4   0   2   0  16.203  32.407  2.7604     20443.3     54.2     54.1     5.6
    5   2   0   1  18.635  37.27   2.41058    24809.4     65.8     65.4     5.7
    6   2   1   1  20.406  40.812  2.20917      813.1      2.2      2.1     5.7
    7   2   2   1  25.102  50.204  1.8157     19389.9     51.4     50.4     5.7
    8   0   0   2  25.94   51.879  1.76095     3849.5     10.2     10.0     5.8
    9   4   0   0  27.77   55.54   1.65322     3414.5      9.1      8.8     5.8
   10   0   3   1  28.182  56.363  1.63103     5668.4     15.0     14.6     5.8
   11   2   3   0  28.622  57.244  1.60799     4943.2     13.1     12.7     5.8
   12   4   1   0  29.102  58.204  1.58374      538.5      1.4      1.4     5.8
   13   2   1   2  30.988  61.976  1.49611     9414.4     25.0     24.1     5.8
   14   0   2   2  31.255  62.51   1.48459     4083.2     10.8     10.4     5.8
   15   4   1   1  32.227  64.455  1.44442     6606.5     17.5     16.8     5.9
   16   4   2   0  32.895  65.789  1.41831     3746.0      9.9      9.5     5.9
   17   0   4   0  33.924  67.848  1.3802      1832.6      4.9      4.6     5.9
   18   4   2   1  35.837  71.674  1.31564      386.6      1.0      1.0     5.9
   19   4   0   2  39.723  79.447  1.20529     1673.7      4.4      4.1     6.0
   20   2   4   1  40.023  80.046  1.19777     3879.7     10.3      9.6     6.0
   21   2   3   2  40.444  80.887  1.18742     3661.3      9.7      9.0     6.1
   22   4   3   1  41.561  83.122  1.16108     2857.4      7.6      7.0     6.1
   23   0   1   3  42.129  84.258  1.14829     1761.5      4.7      4.3     6.1
   24   2   0   3  44.128  88.256  1.1063      1218.9      3.2      3.0     6.2
   25   4   2   2  44.215  88.429  1.10459     2456.8      6.5      5.9     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)