The incommensurately modulated crystal structure of β-Pb~2~BiVO~6~: interpretation of the phase transition α →β \ρightarrow δ and conduction properties of related materials
Roussel, Pascal; Labidi, Olfa; Huve, Marielle; Drache, Michel; Wignacourt, Jean-Pierre; Petricek, Vaclav; Acta Crystallographica Section B 65 (2009) 416–425; doi:10.1107/S0108768109020898

data_2104389
_publ_section_title
;
 The incommensurately modulated crystal structure of \b-Pb~2~BiVO~6~:
 interpretation of the phase transition \a \\rightarrow \b \\rightarrow
 \d and conduction properties of related materials
;
_journal_coeditor_code           BP5019
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              416
_journal_page_last               425
_journal_paper_doi               10.1107/S0108768109020898
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Bi O6 Pb2 V'
_chemical_formula_weight         770.3
_chemical_name_systematic        ' ?'
_space_group_ssg_name_IT         'P 21/m (0 \b 0) s 0'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.5657
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0501(5)
_cell_length_b                   5.9011(3)
_cell_length_c                   7.5322(5)
_cell_measurement_temperature    298
_cell_modulation_dimension       1
_cell_volume                     655.37(6)
_computing_cell_refinement       'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_data_collection       'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_data_reduction        'Jana2000 (Petricek & Dusek, 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1518
_diffrn_reflns_av_sigmaI/netI    0.3106
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            110335
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         40.31
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    81.173
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3005
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Sadabs (Sheldrick 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.8044
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.44
_refine_diff_density_min         -6.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_number_constraints    1
_refine_ls_number_parameters     189
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0321
_reflns_number_gt                4097
_reflns_number_total             24247
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5019.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Bi1 O6 Pb2 V1'
_cod_database_code               2104389