COL  ICSD Collection Code 79358
 DATE Recorded Oct 14, 1996
 NAME Barium aluminium oxide (0.7/11/17.3)
 FORM Ba0.717 Al11 O17.282
      = Al11 Ba.717 O17.282
 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=5.588 b=5.588 c=22.727 à=90.0 á=90.0 ç=120.0
      V=614.5 Z=2
 SGR  P 63/m m c    (194) - hexagonal
 CLAS 6/mmm (Hermann-Mauguin) - D6h (Schoenflies)
 PRS  hP58
 ANX  AB22X35
 PARM Atom__No OxStat  Wyck ---X--- ---Y--- ---Z---  -SOF-
      Ba     1  2.000    2d  1/3     2/3     3/4       0.717(4)
      Al     1  3.000   12k  0.1673  0.3345  0.8956    0.906(1)
      Al     2  3.000    4f  1/3     2/3     0.0239
      Al     3  3.000    4f  1/3     2/3     0.1753
      Al     4  3.000    2a  0.      0.      0.
      Al     5  3.000   12k  0.841   0.682   0.1745    0.094(1)
      O      1 -2.000   12k  0.1595  0.3189  0.05
      O      2 -2.000   12k  0.5036  0.0072  0.1457
      O      3 -2.000    4f  1/3     2/3    -0.0545
      O      4 -2.000    4e  0.      0.      0.1426
      O      5 -2.000    2c  1/3     2/3     1/4
      O      6 -2.000    6h  0.875   0.75    1/4       0.094(1)
 WYCK k4 h f3 e d c a
 ITF  Al  1   U=0.0164(8)
 ITF  Al  2   U=0.029(2)
 ITF  Al  3   U=0.023(2)
 ITF  Al  4   U=0.024(2)
 ITF  Al  5   U=0.04(9)
 ITF  O   1   U=0.012(2)
 ITF  O   2   U=0.019(2)
 ITF  O   3   U=0.018(3)
 ITF  O   4   U=0.009(3)
 ITF  O   5   U=0.086(7)
 ITF  O   6   U=.00(2)
˙
 TF   Atom   U(1,1)  U(2,2)  U(3,3)  U(1,2)  U(1,3)  U(2,3)
      Ba 1    0.0340  0.0340  0.0010  0.0170  0.0000  0.0000
 REM  XDP (X-ray diffraction from a powder)
 REM  RVP
 REM  K z-coordinate of O1 has been corrected from 0.5 in paper into 0.05
 RVAL 0.169
 TEST Deviation of the charge sum from zero tolerable. (Code 22)
 TEST At least one temperature factor is implausible or meaningless but 
      agrees with the value given in the paper. (Code 52)