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

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QUARTZ

17, beta, t-beta-quartz, at 920'K, f-silica

SiO(2)


Hexagonal  P 6(2)22  Z = 3

R =0.03          NR =140

20 .5 .1996

Ref.Str.:

         Kuniaki Kihara (1990)

         * Eur. J. Mineral., 2, 63-77

Reserv:

         S.O.L.

                   Initial data from BDM-file 

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

             a =   4.9972   alpha =   90.0 
             b =   4.9972   beta  =   90.0 
             c =   5.4571   gamma =  120.0 

    Unit cell volume (cub. angs.) =   118.02

    Molar volume ( cub.cm/mol.) =    23.7 

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

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

   1 0.5     0.5     0.3333   0.0    Si    = 1.00
   2 0.2074  0.4148  0.5      0.0    O     = 1.00


  Co-ordinates for all atomic positions :

   No       NoP      x/a        y/b       z/c 

     1       1     0.5        0.5        0.3333
     2       2     0.2074     0.4148     0.5   
     3       1     0.5        0.0        0.0   
     4       1     0.0        0.5        0.6667
     5       2     0.5852     0.7926     0.1667
     6       2     0.2074     0.7926     0.8333
     7       2     0.7926     0.5852     0.5   
     8       2     0.4148     0.2074     0.1667
     9       2     0.7926     0.2074     0.8333


X-ray density (g/cm cub.)   =      2.54

MU (1/cm) =      87.348    Mass attenuation coefficient (cm**2/g) =     34.452

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

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

    1    Si                  2.1          4
                                                 1.5887       2
                                                 1.5886       2
                                                 1.5887       2
                                                 1.5886       2
    2    O                   3.264        6
                                                 2.6216       2
                                                 2.6217       2
                                                 2.6052       2
                                                 2.6052       2
                                                 2.5556       2
                                                 2.5557       2

  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   0   0 10.253  20.505   0.116   60.22    6       16.6      717.7
    2   1   0   1 13.13   26.26    0.147   35.9    12       36.9     4221.4
    3   1   1   0 17.956  35.912   0.2     18.32    6       14.9      175.4
    4   1   0   2 19.495  38.991   0.217   15.28   12        7.1       67.2
    5   1   1   1 19.82   39.64    0.22    14.73   12        0.8        0.8
    6   2   0   0 20.853  41.707   0.231   13.15    6       15.4      134.6
    7   2   0   1 22.516  45.032   0.249   11.07   12       13.1      163.1
    8   1   1   2 24.709  49.418   0.271    8.97   12       33.3      855.5
    9   0   0   3 25.053  50.106   0.275    8.69    2        0.5        0.0
   10   2   0   2 27.022  54.044   0.295    7.31   12       11.3       80.1
   11   1   0   3 27.345  54.689   0.298    7.12   12        5.8       20.3
   12   2   1   0 28.094  56.187   0.306    6.69   12        5.5       17.7
   13   2   1   1 29.447  58.893   0.319    6.02   24       18.3      346.8
   14   1   1   3 31.587  63.173   0.34     5.15   12        4.9       10.5
   15   3   0   0 32.274  64.547   0.347    4.91    6       18.0       68.9
   16   2   1   2 33.302  66.604   0.356    4.59   24       15.4      188.4
   17   3   0   1 33.525  67.051   0.359    4.53   12       10.5       43.4
   18   2   0   3 33.587  67.174   0.359    4.51   12       32.2      402.0
   19   1   0   4 36.299  72.598   0.384    3.86   12        8.0       21.5
   20   3   0   2 37.157  74.314   0.392    3.69   12       19.8      124.8
   21   2   2   0 38.066  76.132   0.4      3.53    6       28.9      127.5
   22   2   2   1 39.236  78.473   0.411    3.36   12        5.7        9.5
   23   2   1   3 39.294  78.589   0.411    3.35   24       17.5      177.6
   24   3   1   0 39.922  79.844   0.417    3.26   12       12.2       42.0
   25   1   1   4 40.038  80.075   0.418    3.25   12       24.6      169.7
   26   3   1   1 41.078  82.156   0.427    3.13   24       21.6      251.1
   27   2   0   4 41.871  83.742   0.433    3.05   12        7.5       14.8
   28   2   2   2 42.697  85.395   0.44     2.98   12        5.3        7.2
   29   3   0   3 42.96   85.921   0.442    2.96   12        0.6        0.1
   30   3   1   2 44.515  89.03    0.455    2.85   24       12.8       80.7


  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   0   0  10.253  20.505  4.3277       717.7     17.0     17.1     5.6
    2   1   0   1  13.13   26.26   3.39085     4221.4    100.0    100.0     5.6
    3   1   1   0  17.956  35.912  2.4986       175.4      4.2      4.1     5.7
    4   1   0   2  19.495  38.991  2.3081        67.2      1.6      1.6     5.7
    5   2   0   0  20.853  41.707  2.16385      134.6      3.2      3.1     5.7
    6   2   0   1  22.516  45.032  2.01149      163.1      3.9      3.8     5.7
    7   1   1   2  24.709  49.418  1.84272      855.5     20.3     19.8     5.7
    8   2   0   2  27.022  54.044  1.69542       80.1      1.9      1.8     5.8
    9   2   1   1  29.447  58.893  1.56684      346.8      8.2      7.9     5.8
   10   3   0   0  32.274  64.547  1.44257       68.9      1.6      1.6     5.9
   11   2   1   2  33.302  66.604  1.40294      188.4      4.5      4.3     5.9
   12   3   0   1  33.525  67.051  1.39466       43.4      1.0      1.0     5.9
   13   2   0   3  33.587  67.174  1.3924       402.0      9.5      9.1     5.9
   14   3   0   2  37.157  74.314  1.2753       124.8      3.0      2.8     6.0
   15   2   2   0  38.066  76.132  1.2493       127.5      3.0      2.8     6.0
   16   2   1   3  39.294  78.589  1.21629      177.6      4.2      3.9     6.0
   17   1   1   4  40.038  80.075  1.19741      169.7      4.0      3.7     6.0
   18   3   1   1  41.078  82.156  1.17227      251.1      5.9      5.5     6.1
   19   3   1   2  44.515  89.03   1.09868       80.7      1.9      1.7     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)