#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103039
loop_
_publ_author_name
'Tapas Debnath'
'Claus H. Rüscher'
_publ_section_title
;
 Crystal structure of bismuth gallium aluminium oxide,
 Bi2(GaxAl1--x)4O9, x = 0.4, 0.6, 0.8
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_volume                  225
_journal_year                    2010
_chemical_compound_source        synthetic
_chemical_formula_analytical     Bi2Ga1.624Al2.376O9
_chemical_formula_moiety         Bi2Ga1.6Al2.4O9
_chemical_formula_structural     Bi2(Ga0.4Al0.6)4O9
_chemical_formula_sum            'Al2.4 Bi2 Ga1.6 O9'
_chemical_formula_weight         738.265
_chemical_melting_point          ?
_chemical_name_structure_type    'bismuth gallium aluminium oxide'
_chemical_name_systematic
;
Bismuth gallium aluminium oxide (2/1.6/2.4/9) (mullite type) 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_type_scat_source           'TOPAS 4.2 (Bruker AXS GmbH, Karlsruhe)'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.79697(7)
_cell_length_b                   8.16575(7)
_cell_length_c                   5.75442(5)
_cell_measurement_reflns_used    185
_cell_measurement_temperature    293(2)
_cell_volume                     366.373(6)
_computing_cell_refinement       'TOPAS 4.2'
_computing_data_collection       'Stoe WinXPow software'
_computing_molecular_graphics    'Diamond 3.2'
_computing_structure_refinement  'TOPAS 4.2'
_diffrn_detector                 'Stoe linear PSD'
_diffrn_measurement_device       'Stoe STADI P'
_diffrn_measurement_method       'transmission, Debye-Scherrer mode'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.78896
_exptl_absorpt_coefficient_mu    23.7
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    6.704(9)
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        114.98
_pd_meas_2theta_range_min        10.00
_pd_meas_number_of_points        5250
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        114.98
_pd_proc_2theta_range_min        10.00
_pd_proc_ls_prof_R_factor        0.048
_pd_proc_ls_prof_wR_expected     0.020
_pd_proc_ls_prof_wR_factor       0.067
_pd_proc_number_of_points        5250
_refine_ls_goodness_of_fit_all   3.35
_refine_ls_number_parameters     29
_reflns_d_resolution_high        5.75469
_reflns_d_resolution_low         1.06434
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_observed          185
_cod_data_source_file            710027.cff
_cod_data_source_block           Bi2Ga1.6Al2.4O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        366.37(1)
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum        Bi2Ga1.6Al2.4O9
_cod_database_code               8103039
#BEGIN Tags that were not found in dictionaries:
_cell_measurement_2theta_min     10.00
_cell_measurement_2theta_max     114.98
_pd_proc_ls_prof_r_factor_on_i   0.022
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, y, -z'
'x, y, z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
Bi Bi 0.3287(1) 0.1677(1) 0.0 1.0 4 g d Biso 1.40(2)
Ga1 Ga 0.5 0.5 0.2606(6) 0.313(9) 4 e d Biso 1.8(1)
Al1 Al 0.5 0.5 0.2606 0.687 4 e d Biso 1.8
Ga2 Ga 0.1490(3) 0.3377(4) 0.5 0.499(7) 4 h d Biso 1.30(8)
Al2 Al 0.1490 0.3377 0.5 0.501 4 h d Biso 1.30
O1 O 0.356(1) 0.423(1) 0.0 1.0 4 g d Biso 1.0(3)
O2 O 0.366(1) 0.409(1) 0.5 1.0 4 h d Biso 0.9(2)
O3 O 0.130(1) 0.206(1) 0.251(1) 1.0 8 i d Biso 2.0(2)
O4 O 0.0 0.5 0.5 1.0 2 d d Biso 1.7(4)
