#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104769.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104769
loop_
_publ_author_name
'Friedrich, Alexandra'
'Juarez-Arellano, Erick A.'
'Haussühl, Eiken'
'Boehler, Reinhard'
'Winkler, Björn'
'Wiehl, Leonore'
'Morgenroth, Wolfgang'
'Burianek, Manfred'
'Mühlberg, Manfred'
_publ_contact_author
;
        Dr. Alexandra Friedrich
        Institut für Geowissenschaften, Abt. Kristallographie
        Goethe-Univeristät Frankfurt
        Altenhöferallee 1
        D-60438 Frankfurt am Main
        Germany
;
_publ_section_title
;
 Persistence of the stereochemical activity of the Bi³⁺ lone electron
 pair in Bi₂Ga₄O₉ up to 50GPa and crystal structure of the
 high-pressure phase
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               337
_journal_paper_doi               10.1107/S0108768110010104
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Bi2Ga4O9
_chemical_formula_sum            'Bi2 Ga4 O9'
_chemical_formula_weight         840.84
_chemical_name_systematic
;
bismuth gallium oxide
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_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                   7.7333(17)
_cell_length_b                   8.173(10)
_cell_length_c                   5.8228(12)
_cell_measurement_pressure       '6.2(3) GPa'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     368.0(5)
_computing_cell_refinement       CAD4_0
_computing_data_collection       CAD4_0
_computing_data_reduction
; Win-IntegrStp, version 3.5 by Angel (2004) www.crystal.vt.edu/crystal
  Absorb v6.0 by Angel (2003) www.crystal.vt.edu/crystal
;
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  LATEX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'Point detector'
_diffrn_measured_fraction_theta_full 0.218
_diffrn_measured_fraction_theta_max 0.218
_diffrn_measurement_device_type
'Nonius CAD4 kappa-four-circle diffractometer'
_diffrn_measurement_method       'omega scan, step scan, fixed-phi method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1466
_diffrn_reflns_theta_full        39.89
_diffrn_reflns_theta_max         39.89
_diffrn_reflns_theta_min         3.50
_diffrn_standards_interval_time  '360 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    62.659
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)
 Data corrected for diamond-anvil cell absorption
 Note that exptl_absorpt_correction_tmin and _tmax
 the total correction factors applied to the intensities
 The individual factors are:
         range of dac transmission factors (min-max)      0.299     0.404
 thickness of diamond anvil 1:  1.300 mm, mu =  0.2025 mm-1
       thickness of platten 1:  4.000 mm, mu =  0.0473 mm-1
 thickness of diamond anvil 2:  1.300 mm, mu =  0.2025 mm-1
       thickness of platten 2:  4.000 mm, mu =  0.0473 mm-1
    No gasket shadowing corrections were made
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    7.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 crystal was described in terms of coordinates of corners
 now back-transformed to potentially non-integer hkl
;
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.393
_refine_diff_density_min         -4.558
_refine_ls_extinction_coef       0.093(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+33.2560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                266
_reflns_number_total             266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5096.cif
_cod_data_source_block           6.2GPa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               2104769
_cod_database_fobs_code          2104769
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.33679(10) 0.1646(5) 0.0000 0.0066(3) Uiso d S 1 . .
Ga Ga1 0.0000 0.0000 0.2568(4) 0.0048(5) Uiso d S 1 . .
Ga Ga2 0.1472(3) 0.3348(13) 0.5000 0.0043(5) Uiso d S 1 . .
O O1 0.350(2) 0.423(8) 0.0000 0.008(3) Uiso d S 1 . .
O O2 0.374(2) 0.392(7) 0.5000 0.009(3) Uiso d S 1 . .
O O3 0.1349(17) 0.209(5) 0.240(2) 0.009(2) Uiso d . 1 . .
O O4 0.0000 0.5000 0.5000 0.040(11) Uiso d S 1 . .
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'
Ga Ga 0.2307 1.6083 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.2571 55.4598 1.0000 0.0000
2.2571 -55.4598 -1.0000 0.0288
-37.8857 -1.0000 -21.1154 0.0000
3.1387 -3.4881 -1.0000 0.0000
-11.8459 -1.0000 12.0817 0.1440
2.6526 -1.0000 1.4349 0.0859
4.2874 -10.8253 1.0000 0.0259
1.2967 -3.3357 1.0000 0.0608
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Bi1 O3 . 6 82.2(12) ?
O1 Bi1 O3 . . 82.2(12) ?
O3 Bi1 O3 6 . 82.1(8) ?
O1 Bi1 O1 . 7_655 146.5(10) ?
O3 Bi1 O1 6 7_655 72.8(12) ?
O3 Bi1 O1 . 7_655 72.8(12) ?
O1 Bi1 Ga1 . 5 116.4(4) ?
O3 Bi1 Ga1 6 5 35.9(10) ?
O3 Bi1 Ga1 . 5 77.7(6) ?
O1 Bi1 Ga1 7_655 5 37.2(7) ?
O1 Bi1 Ga1 . . 116.4(4) ?
O3 Bi1 Ga1 6 . 77.7(6) ?
O3 Bi1 Ga1 . . 35.9(10) ?
O1 Bi1 Ga1 7_655 . 37.2(7) ?
Ga1 Bi1 Ga1 5 . 54.05(8) ?
O1 Bi1 Bi1 . 5_655 134.2(4) ?
O3 Bi1 Bi1 6 5_655 128.8(9) ?
O3 Bi1 Bi1 . 5_655 128.8(9) ?
O1 Bi1 Bi1 7_655 5_655 79.3(9) ?
Ga1 Bi1 Bi1 5 5_655 104.09(15) ?
Ga1 Bi1 Bi1 . 5_655 104.09(15) ?
O2 Ga1 O2 7_655 3_456 85.9(17) ?
O2 Ga1 O3 7_655 2 84.8(16) ?
O2 Ga1 O3 3_456 2 99.4(15) ?
O2 Ga1 O3 7_655 . 99.4(15) ?
O2 Ga1 O3 3_456 . 84.8(16) ?
O3 Ga1 O3 2 . 174.3(7) ?
O2 Ga1 O1 7_655 7_655 96.3(13) ?
O2 Ga1 O1 3_456 7_655 171(2) ?
O3 Ga1 O1 2 7_655 89.9(17) ?
O3 Ga1 O1 . 7_655 85.8(18) ?
O2 Ga1 O1 7_655 3_455 171(2) ?
O2 Ga1 O1 3_456 3_455 96.3(13) ?
O3 Ga1 O1 2 3_455 85.8(18) ?
O3 Ga1 O1 . 3_455 89.9(17) ?
O1 Ga1 O1 7_655 3_455 83.0(15) ?
O2 Ga1 Ga1 7_655 5_556 42.9(9) ?
O2 Ga1 Ga1 3_456 5_556 42.9(9) ?
O3 Ga1 Ga1 2 5_556 92.8(3) ?
O3 Ga1 Ga1 . 5_556 92.8(3) ?
O1 Ga1 Ga1 7_655 5_556 138.5(8) ?
O1 Ga1 Ga1 3_455 5_556 138.5(8) ?
O2 Ga1 Ga1 7_655 5 137.1(9) ?
O2 Ga1 Ga1 3_456 5 137.1(9) ?
O3 Ga1 Ga1 2 5 87.2(3) ?
O3 Ga1 Ga1 . 5 87.2(3) ?
O1 Ga1 Ga1 7_655 5 41.5(8) ?
O1 Ga1 Ga1 3_455 5 41.5(8) ?
Ga1 Ga1 Ga1 5_556 5 180.0 ?
O2 Ga1 Bi1 7_655 5 123.1(13) ?
O2 Ga1 Bi1 3_456 5 96.9(8) ?
O3 Ga1 Bi1 2 5 38.4(6) ?
O3 Ga1 Bi1 . 5 137.6(5) ?
O1 Ga1 Bi1 7_655 5 89.6(8) ?
O1 Ga1 Bi1 3_455 5 47.7(16) ?
Ga1 Ga1 Bi1 5_556 5 117.02(4) ?
Ga1 Ga1 Bi1 5 5 62.98(4) ?
O2 Ga1 Bi1 7_655 . 96.9(8) ?
O2 Ga1 Bi1 3_456 . 123.1(13) ?
O3 Ga1 Bi1 2 . 137.6(5) ?
O3 Ga1 Bi1 . . 38.4(6) ?
O1 Ga1 Bi1 7_655 . 47.7(16) ?
O1 Ga1 Bi1 3_455 . 89.6(8) ?
Ga1 Ga1 Bi1 5_556 . 117.02(4) ?
Ga1 Ga1 Bi1 5 . 62.98(4) ?
Bi1 Ga1 Bi1 5 . 125.95(8) ?
O4 Ga2 O2 . . 115(2) ?
O4 Ga2 O3 . . 113.3(8) ?
O2 Ga2 O3 . . 101.2(11) ?
O4 Ga2 O3 . 6_556 113.3(8) ?
O2 Ga2 O3 . 6_556 101.2(11) ?
O3 Ga2 O3 . 6_556 111(2) ?
Ga1 O1 Ga1 7_665 3 97.0(15) ?
Ga1 O1 Bi1 7_665 . 110.0(19) ?
Ga1 O1 Bi1 3 . 110.0(19) ?
Ga1 O1 Bi1 7_665 7_665 95(2) ?
Ga1 O1 Bi1 3 7_665 95(2) ?
Bi1 O1 Bi1 . 7_665 141.2(11) ?
Ga2 O2 Ga1 . 3_556 127.3(9) ?
Ga2 O2 Ga1 . 7_665 127.3(9) ?
Ga1 O2 Ga1 3_556 7_665 94.1(17) ?
Ga2 O3 Ga1 . . 117.7(9) ?
Ga2 O3 Bi1 . . 126.9(11) ?
Ga1 O3 Bi1 . . 105.7(15) ?
Ga2 O4 Ga2 5_566 . 180.0000(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 O1 . 2.12(6) ?
Bi1 O3 6 2.125(14) ?
Bi1 O3 . 2.125(14) ?
Bi1 O1 7_655 2.44(5) ?
Bi1 Ga1 5 3.291(2) ?
Bi1 Ga1 . 3.291(2) ?
Bi1 Bi1 5_655 3.689(7) ?
Ga1 O2 7_655 1.93(3) ?
Ga1 O2 3_456 1.93(3) ?
Ga1 O3 2 2.00(4) ?
Ga1 O3 . 2.00(4) ?
Ga1 O1 7_655 2.00(2) ?
Ga1 O1 3_455 2.00(2) ?
Ga1 Ga1 5_556 2.832(4) ?
Ga1 Ga1 5 2.990(4) ?
Ga1 Bi1 5 3.291(2) ?
Ga2 O4 . 1.766(8) ?
Ga2 O2 . 1.81(2) ?
Ga2 O3 . 1.83(2) ?
Ga2 O3 6_556 1.83(2) ?
O1 Ga1 7_665 2.00(2) ?
O1 Ga1 3 2.00(2) ?
O1 Bi1 7_665 2.44(5) ?
O2 Ga1 3_556 1.93(3) ?
O2 Ga1 7_665 1.93(3) ?
O4 Ga2 5_566 1.766(8) ?
