COL  ICSD Collection Code 79359
 DATE Recorded Oct 14, 1996
 NAME Barium aluminium oxide (1.2/10.7/17.2)
 FORM Ba1.157 Al10.686 O17.157
      = Al10.686 Ba1.157 O17.157
 TITL The crystal structure of Ba-beta-alumina materials for high-
      temperature catalytic combustion
 REF  Journal of Solid State Chemistry
      JSSCB 114 (1995) 326-336
 AUT  Groppi G, Assandri˙F, Bellotto˙M, Cristiani˙C, Forzatti˙P
 CELL a=5.602 b=5.602 c=22.906 à=90.0 á=90.0 ç=120.0
      V=622.5 Z=2
 SGR  P 63/m m c    (194) - hexagonal
 CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies)
 PRS  hP58
 ANX  A2B21X34
 PARM Atom__No OxStat  Wyck ---X--- ---Y--- ---Z---  -SOF-
      Ba     1  2.000    2d  1/3     2/3     3/4       0.843(4)
      Ba     2  2.000    4f  2/3     1/3     0.4697    0.157(3)
      Al     1  3.000   12k  0.1636  0.3273  0.8966    0.843(3)
      Al     2  3.000    4f  1/3     2/3     0.0231    0.843(3)
      Al     3  3.000    4f  1/3     2/3     0.1768
      Al     4  3.000    2a  0.      0.      0.
      Al     5  3.000   12k  0.841   0.682   0.1769    0.157(3)
      O      1 -2.000   12k  0.1574  0.315   0.0485
      O      2 -2.000   12k  0.505   0.01    0.1499
      O      3 -2.000    4f  1/3     2/3    -0.0555    0.843(3)
      O      4 -2.000    4e  0.      0.      0.1464
      O      5 -2.000    2c  1/3     2/3     1/4
      O      6 -2.000    6h  0.894   0.788   1/4       0.157(3)
 WYCK k4 h f4 e d c a
 ITF  Ba  2   U=0.018(3)
 ITF  Al  1   U=0.018(1)
 ITF  Al  2   U=0.008(2)
 ITF  Al  3   U=0.033(2)
 ITF  Al  4   U=0.022(3)
 ITF  Al  5   U=0.014(6)
 ITF  O   1   U=0.002(2)
 ITF  O   2   U=0.007(2)
 ITF  O   3   U=0.004(5)
 ITF  O   4   U=0.008(3)
 ITF  O   5   U=0.11(1)
 ITF  O   6   U=0.19(6)
˙
 TF   Atom   U(1,1)  U(2,2)  U(3,3)  U(1,2)  U(1,3)  U(2,3)
      Ba 1    0.0281  0.0281  0.0190  0.0140  0.0000  0.0000
 REM  XDP (X-ray diffraction from a powder)
 REM  RVP
 RVAL 0.149
 TEST Deviation of the charge sum from zero tolerable. (Code 22)