data_10036-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                10036
_audit_creation_date               1980/01/01
_audit_update_record               2005/10/01
_chemical_name_systematic          'Barium Dialuminium Oxide'
_chemical_formula_structural       'Ba Al2 O4'
_chemical_formula_sum              'Al2 Ba1 O4'
_publ_section_title                'Zur Kristallstruktur von Ba Al2 O4'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Anorganische und Allgemeine Chemie'
 1979 451 40 44 ZAACAB
2 'Phase Transition' 1992 38 127 220 PHTRDP
_publ_author_name                  'Hoerkner, W.;Mueller-Buschbaum, H.'
_cell_length_a                     10.47
_cell_length_b                     10.47
_cell_length_c                     8.819
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       837.23
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 63'
_symmetry_Int_Tables_number        173
_refine_ls_R_factor_all            0.12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, x, z+1/2'
  2	'y, -x+y, z+1/2'
  3	'-x, -y, z+1/2'
  4	'-x+y, -x, z'
  5	'-y, x-y, z'
  6	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+	3
Ba2+	2
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Ba1 Ba2+ 2 a 0 0 0.25 1. 0 1.05 
Ba2 Ba2+ 6 c 0.5041 0.002 0.2591 1. 0 1.05 
Al1 Al3+ 6 c 0.1604 0.3393 0.0595 1. 0 0.51 
Al2 Al3+ 6 c 0.1518 0.3318 0.4468 1. 0 1.03 
Al3 Al3+ 2 b 0.3333 0.6667 0.9401 1. 0 0.82 
Al4 Al3+ 2 b 0.3333 0.6667 0.5493 1. 0 0.61 
O1 O2- 6 c 0.178 0.002 0.98 1. 0 0.9 
O2 O2- 6 c 0.688 0.004 0.056 1. 0 1.89 
O3 O2- 6 c 0.501 0.178 0.996 1. 0 0.83 
O4 O2- 6 c 0.182 0.5 0.999 1. 0 0.78 
O5 O2- 6 c 0.116 0.318 0.254 1. 0 2.06 
O6 O2- 2 b 0.3333 0.6667 0.744 1. 0 1.46 

#End of data_10036-ICSD


