#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/32/8103266.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_8103266
loop_
_publ_author_name
'Michael Wied'
'Jürgen Nuss'
'Wolfgang Hönle'
'Hans Georg von Schnering'
_publ_section_title
;
 Crystal structures of tetrastrontium dibismuthide oxide, Sr4Bi2O, and
 tetrabarium dibismuthide oxide, Ba4Bi2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              437
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'Ba4 Bi2 O'
_chemical_formula_sum            'Ba4 Bi2 O'
_chemical_formula_weight         983.32
_chemical_name_systematic        'tetrabarium dibismutide oxide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2662(7)
_cell_length_b                   5.2662(7)
_cell_length_c                   18.625(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      18.0
_cell_volume                     516.52(15)
_computing_cell_refinement       'XRED (Stoe)'
_computing_data_collection       'STADI4 (Stoe)'
_computing_data_reduction        'XRED (Stoe)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006) [17]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick [16])'
_computing_structure_solution    'SHELXS-97 (Sheldrick [16])'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STADI4, Stoe'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            2661
_diffrn_reflns_theta_full        49.50
_diffrn_reflns_theta_max         49.50
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    48.878
_exptl_absorpt_correction_T_max  0.054
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   SHELXA
_exptl_crystal_colour            metallic-dark-black
_exptl_crystal_density_diffrn    6.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.521
_refine_diff_density_min         -5.958
_refine_diff_density_rms         0.643
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0713P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                621
_reflns_number_total             835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710071.cff
_cod_data_source_block           ba4bi2o
_cod_original_cell_volume        516.52(14)
_cod_database_code               8103266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi Bi 0.0000 0.0000 0.36259(3) 0.01278(10) Uani 1 8 d S
Ba1 Ba 0.0000 0.5000 0.0000 0.01269(12) Uani 1 8 d S
Ba2 Ba 0.0000 0.0000 0.17127(5) 0.01818(15) Uani 1 8 d S
O O 0.0000 0.0000 0.0172(12) 0.019(3) Uiso 0.50 8 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ba2 Bi Ba1 134.185(9) . 11
Ba2 Bi Ba1 134.185(9) . 9_545
Ba1 Bi Ba1 60.937(10) 11 9_545
Ba2 Bi Ba1 134.185(8) . 9_445
Ba1 Bi Ba1 60.937(10) 11 9_445
Ba1 Bi Ba1 91.630(18) 9_545 9_445
Ba2 Bi Ba1 134.185(8) . 11_545
Ba1 Bi Ba1 91.630(18) 11 11_545
Ba1 Bi Ba1 60.937(10) 9_545 11_545
Ba1 Bi Ba1 60.937(10) 9_445 11_545
Ba2 Bi Ba2 80.389(16) . 25_445
Ba1 Bi Ba2 128.047(14) 11 25_445
Ba1 Bi Ba2 128.047(14) 9_545 25_445
Ba1 Bi Ba2 67.445(14) 9_445 25_445
Ba1 Bi Ba2 67.445(14) 11_545 25_445
Ba2 Bi Ba2 80.389(16) . 25
Ba1 Bi Ba2 67.445(14) 11 25
Ba1 Bi Ba2 67.445(14) 9_545 25
Ba1 Bi Ba2 128.047(14) 9_445 25
Ba1 Bi Ba2 128.047(14) 11_545 25
Ba2 Bi Ba2 160.78(3) 25_445 25
Ba2 Bi Ba2 80.389(16) . 25_545
Ba1 Bi Ba2 128.047(14) 11 25_545
Ba1 Bi Ba2 67.445(13) 9_545 25_545
Ba1 Bi Ba2 128.047(14) 9_445 25_545
Ba1 Bi Ba2 67.445(13) 11_545 25_545
Ba2 Bi Ba2 88.403(5) 25_445 25_545
Ba2 Bi Ba2 88.403(5) 25 25_545
Ba2 Bi Ba2 80.389(16) . 25_455
Ba1 Bi Ba2 67.445(13) 11 25_455
Ba1 Bi Ba2 128.047(14) 9_545 25_455
Ba1 Bi Ba2 67.445(13) 9_445 25_455
Ba1 Bi Ba2 128.047(14) 11_545 25_455
Ba2 Bi Ba2 88.403(5) 25_445 25_455
Ba2 Bi Ba2 88.403(5) 25 25_455
Ba2 Bi Ba2 160.78(3) 25_545 25_455
O Ba1 O 13.9(10) . 17
O Ba1 O 166.1(10) . 1_565
O Ba1 O 180.0(10) 17 1_565
O Ba1 O 180.0 . 17_565
O Ba1 O 166.1(10) 17 17_565
O Ba1 O 13.9(10) 1_565 17_565
O Ba1 Bi 94.8(3) . 9_454
O Ba1 Bi 85.2(3) 17 9_454
O Ba1 Bi 94.8(3) 1_565 9_454
O Ba1 Bi 85.2(3) 17_565 9_454
O Ba1 Bi 85.2(3) . 25
O Ba1 Bi 94.8(3) 17 25
O Ba1 Bi 85.2(3) 1_565 25
O Ba1 Bi 94.8(3) 17_565 25
Bi Ba1 Bi 180.000(11) 9_454 25
O Ba1 Bi 94.8(3) . 9_554
O Ba1 Bi 85.2(3) 17 9_554
O Ba1 Bi 94.8(3) 1_565 9_554
O Ba1 Bi 85.2(3) 17_565 9_554
Bi Ba1 Bi 91.631(18) 9_454 9_554
Bi Ba1 Bi 88.369(18) 25 9_554
O Ba1 Bi 85.2(3) . 25_455
O Ba1 Bi 94.8(3) 17 25_455
O Ba1 Bi 85.2(3) 1_565 25_455
O Ba1 Bi 94.8(3) 17_565 25_455
Bi Ba1 Bi 88.369(18) 9_454 25_455
Bi Ba1 Bi 91.631(18) 25 25_455
Bi Ba1 Bi 180.0 9_554 25_455
O Ba1 Ba1 45.42(6) . 3
O Ba1 Ba1 45.42(6) 17 3
O Ba1 Ba1 134.58(6) 1_565 3
O Ba1 Ba1 134.58(6) 17_565 3
Bi Ba1 Ba1 59.531(5) 9_454 3
Bi Ba1 Ba1 120.469(5) 25 3
Bi Ba1 Ba1 120.469(5) 9_554 3
Bi Ba1 Ba1 59.531(5) 25_455 3
O Ba1 Ba1 134.58(6) . 3_665
O Ba1 Ba1 134.58(6) 17 3_665
O Ba1 Ba1 45.42(6) 1_565 3_665
O Ba1 Ba1 45.42(6) 17_565 3_665
Bi Ba1 Ba1 120.469(5) 9_454 3_665
Bi Ba1 Ba1 59.531(5) 25 3_665
Bi Ba1 Ba1 59.531(5) 9_554 3_665
Bi Ba1 Ba1 120.469(5) 25_455 3_665
Ba1 Ba1 Ba1 180.0 3 3_665
O Ba1 Ba1 134.58(6) . 3_565
O Ba1 Ba1 134.58(6) 17 3_565
O Ba1 Ba1 45.42(6) 1_565 3_565
O Ba1 Ba1 45.42(6) 17_565 3_565
Bi Ba1 Ba1 59.531(5) 9_454 3_565
Bi Ba1 Ba1 120.469(5) 25 3_565
Bi Ba1 Ba1 120.469(5) 9_554 3_565
Bi Ba1 Ba1 59.531(5) 25_455 3_565
Ba1 Ba1 Ba1 90.0 3 3_565
Ba1 Ba1 Ba1 90.0 3_665 3_565
O Ba1 Ba1 45.42(6) . 3_655
O Ba1 Ba1 45.42(6) 17 3_655
O Ba1 Ba1 134.58(6) 1_565 3_655
O Ba1 Ba1 134.58(6) 17_565 3_655
Bi Ba1 Ba1 120.469(5) 9_454 3_655
Bi Ba1 Ba1 59.531(5) 25 3_655
Bi Ba1 Ba1 59.531(5) 9_554 3_655
Bi Ba1 Ba1 120.469(5) 25_455 3_655
Ba1 Ba1 Ba1 90.0 3 3_655
Ba1 Ba1 Ba1 90.0 3_665 3_655
Ba1 Ba1 Ba1 180.0 3_565 3_655
O Ba2 O 0.0 . 17
O Ba2 Bi 180.0 . .
O Ba2 Bi 180.0 17 .
O Ba2 Bi 80.388(16) . 25_445
O Ba2 Bi 80.388(16) 17 25_445
Bi Ba2 Bi 99.612(16) . 25_445
O Ba2 Bi 80.388(16) . 25
O Ba2 Bi 80.388(16) 17 25
Bi Ba2 Bi 99.612(16) . 25
Bi Ba2 Bi 160.78(3) 25_445 25
O Ba2 Bi 80.388(16) . 25_545
O Ba2 Bi 80.388(16) 17 25_545
Bi Ba2 Bi 99.612(16) . 25_545
Bi Ba2 Bi 88.402(5) 25_445 25_545
Bi Ba2 Bi 88.402(5) 25 25_545
O Ba2 Bi 80.388(16) . 25_455
O Ba2 Bi 80.388(16) 17 25_455
Bi Ba2 Bi 99.612(16) . 25_455
Bi Ba2 Bi 88.402(5) 25_445 25_455
Bi Ba2 Bi 88.402(5) 25 25_455
Bi Ba2 Bi 160.78(3) 25_545 25_455
O Ba2 Ba1 39.539(10) . 3
O Ba2 Ba1 39.539(10) 17 3
Bi Ba2 Ba1 140.461(10) . 3
Bi Ba2 Ba1 55.069(10) 25_445 3
Bi Ba2 Ba1 108.36(2) 25 3
Bi Ba2 Ba1 108.36(2) 25_545 3
Bi Ba2 Ba1 55.069(10) 25_455 3
O Ba2 Ba1 39.539(10) . 1_545
O Ba2 Ba1 39.539(10) 17 1_545
Bi Ba2 Ba1 140.461(10) . 1_545
Bi Ba2 Ba1 55.069(10) 25_445 1_545
Bi Ba2 Ba1 108.36(2) 25 1_545
Bi Ba2 Ba1 55.069(10) 25_545 1_545
Bi Ba2 Ba1 108.36(2) 25_455 1_545
Ba1 Ba2 Ba1 53.506(13) 3 1_545
O Ba2 Ba1 39.539(10) . .
O Ba2 Ba1 39.539(10) 17 .
Bi Ba2 Ba1 140.461(10) . .
Bi Ba2 Ba1 108.36(2) 25_445 .
Bi Ba2 Ba1 55.069(10) 25 .
Bi Ba2 Ba1 108.36(2) 25_545 .
Bi Ba2 Ba1 55.069(10) 25_455 .
Ba1 Ba2 Ba1 53.506(13) 3 .
Ba1 Ba2 Ba1 79.08(2) 1_545 .
O Ba2 Ba1 39.539(10) . 3_655
O Ba2 Ba1 39.539(10) 17 3_655
Bi Ba2 Ba1 140.461(10) . 3_655
Bi Ba2 Ba1 108.36(2) 25_445 3_655
Bi Ba2 Ba1 55.069(10) 25 3_655
Bi Ba2 Ba1 55.069(10) 25_545 3_655
Bi Ba2 Ba1 108.36(2) 25_455 3_655
Ba1 Ba2 Ba1 79.08(2) 3 3_655
Ba1 Ba2 Ba1 53.506(13) 1_545 3_655
Ba1 Ba2 Ba1 53.506(13) . 3_655
O Ba2 Ba2 128.224(19) . 25
O Ba2 Ba2 128.224(19) 17 25
Bi Ba2 Ba2 51.776(19) . 25
Bi Ba2 Ba2 151.39(3) 25_445 25
Bi Ba2 Ba2 47.836(12) 25 25
Bi Ba2 Ba2 95.930(8) 25_545 25
Bi Ba2 Ba2 95.930(8) 25_455 25
Ba1 Ba2 Ba2 146.181(11) 3 25
Ba1 Ba2 Ba2 146.181(11) 1_545 25
Ba1 Ba2 Ba2 97.096(14) . 25
Ba1 Ba2 Ba2 97.096(14) 3_655 25
O O Ba1 83.1(5) 17 3
O O Ba1 83.1(5) 17 1_545
Ba1 O Ba1 89.16(12) 3 1_545
O O Ba1 83.1(5) 17 .
Ba1 O Ba1 89.16(12) 3 .
Ba1 O Ba1 166.1(10) 1_545 .
O O Ba1 83.1(5) 17 3_655
Ba1 O Ba1 166.1(10) 3 3_655
Ba1 O Ba1 89.16(12) 1_545 3_655
Ba1 O Ba1 89.16(12) . 3_655
O O Ba2 180.0 17 .
Ba1 O Ba2 96.9(5) 3 .
Ba1 O Ba2 96.9(5) 1_545 .
Ba1 O Ba2 96.9(5) . .
Ba1 O Ba2 96.9(5) 3_655 .
O O Ba2 0.0 17 17
Ba1 O Ba2 83.1(5) 3 17
Ba1 O Ba2 83.1(5) 1_545 17
Ba1 O Ba2 83.1(5) . 17
Ba1 O Ba2 83.1(5) 3_655 17
Ba2 O Ba2 180.0 . 17
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi Ba2 3.5634(12) .
Bi Ba1 3.6719(5) 11
Bi Ba1 3.6719(5) 9_545
Bi Ba1 3.6719(5) 9_445
Bi Ba1 3.6719(5) 11_545
Bi Ba2 3.7768(5) 25_445
Bi Ba2 3.7768(5) 25
Bi Ba2 3.7768(5) 25_545
Bi Ba2 3.7768(5) 25_455
Ba1 O 2.653(3) .
Ba1 O 2.653(3) 17
Ba1 O 2.653(3) 1_565
Ba1 O 2.653(3) 17_565
Ba1 Bi 3.6719(5) 9_454
Ba1 Bi 3.6719(5) 25
Ba1 Bi 3.6719(5) 9_554
Ba1 Bi 3.6719(5) 25_455
Ba1 Ba1 3.7238(5) 3
Ba1 Ba1 3.7238(5) 3_665
Ba1 Ba1 3.7238(5) 3_565
Ba1 Ba1 3.7238(5) 3_655
Ba2 O 2.87(2) .
Ba2 O 3.51(2) 17
Ba2 Bi 3.7768(5) 25_445
Ba2 Bi 3.7768(5) 25
Ba2 Bi 3.7768(5) 25_545
Ba2 Bi 3.7768(5) 25_455
Ba2 Ba1 4.1362(9) 3
Ba2 Ba1 4.1362(9) 1_545
Ba2 Ba1 4.1362(9) 3_655
Ba2 Ba2 4.7401(13) 25
O O 0.64(5) 17
O Ba1 2.653(3) 3
O Ba1 2.653(3) 1_545
O Ba1 2.653(3) 3_655
O Ba2 3.51(2) 17
