Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase
Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred; Acta Crystallographica Section B 66 (2010) 323–337; doi:10.1107/S0108768110010104

data_2104773
_publ_contact_author
;
        Dr. Alexandra Friedrich
        Institut f\"ur Geowissenschaften, Abt. Kristallographie
        Goethe-Univerist\"at Frankfurt
        Altenh\"oferallee 1
        D-60438 Frankfurt am Main
        Germany
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_publ_section_title
;
 Persistence of the stereochemical activity of the Bi^3+^ lone electron
 pair in Bi~2~Ga~4~O~9~ 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           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n 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            4
_cell_length_a                   6.7050(10)
_cell_length_b                   8.107(2)
_cell_length_c                   11.393(2)
_cell_measurement_pressure       '30.5(5) GPa'
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.51
_cell_measurement_theta_min      8.83
_cell_volume                     619.3(2)
_computing_cell_refinement       'DIF4 (Eichhorn 1987)'
_computing_data_collection       'DIF4 (Eichhorn 1987)'
_computing_data_reduction
; REDUCE by Eichhorn (1987) HASYLAB/DESY, Hamburg, Germany
  AVSORT by Eichhorn (1978) HASYLAB/DESY, Hamburg, Germany
  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)'
_computing_structure_solution    'SHELXS-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'NaI point detector'
_diffrn_measured_fraction_theta_full 0.481
_diffrn_measured_fraction_theta_max 0.481
_diffrn_measurement_device_type  'HUBER diffractometer D3, HASYLAB/DESY'
_diffrn_measurement_method       'omega scan, continuous, fixed-phi method'
_diffrn_radiation_monochromator  'Si(111) double crystal'
_diffrn_radiation_source         'synchrotron HASYLAB/DESY'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45000
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1327
_diffrn_reflns_theta_full        18.00
_diffrn_reflns_theta_max         18.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_interval_time  '50-480 minutes'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    22.480
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_correction_T_min  0.544
_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)      0.684     0.764
 thickness of diamond anvil 1:  1.400 mm, mu =  0.0958 mm-1
       thickness of platten 1:  0.000 mm, mu =  0.0000 mm-1
 thickness of diamond anvil 2:  1.400 mm, mu =  0.0958 mm-1
       thickness of platten 2:  0.000 mm, mu =  0.0000 mm-1
    No gasket shadowing corrections were made
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    9.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 crystal was described in terms of coordinates of corners
 on the orthogonal phi-axis coordinate system of  Busing and Levy (1967)
 (ie +Y along beam, +Z up at circles zero, +X to make right-handed set)
 with origin at the centre of the face of the incident-beam anvil
  loop is over x, y, z (mm)
  -0.015178   -0.020000   -0.010119
   0.000000    0.000000    0.000000
  -0.053000   -0.020000    0.016700
  -0.040651    0.000000    0.028825
  -0.017928   -0.020000   -0.011952
  -0.030000    0.000000   -0.020000
  -0.061258   -0.020000    0.007258
  -0.068445    0.000000   -0.002956
;
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.883
_refine_diff_density_min         -2.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0363
_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/[\s^2^(Fo^2^)+(0.0244P)^2^+11.8879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                340
_reflns_number_total             425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5096.cif
_cod_data_source_block           30.5GPa
_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      Pbnm
_cod_database_code               2104773
_cod_database_fobs_code          2104773