Structural Origin of Very Large Second-Harmonic Generation of a Layered Perovskite, Na0.5Bi2.5Nb2O9
Kim, Kisung; Lee, Min Hyung; Ok, Kang Min; Chemistry of Materials 33 (2021) 6564–6571; doi:10.1021/acs.chemmater.1c02203

data_4004024
_publ_section_title
;
 Structural Origin of Very Large Second-Harmonic Generation of a Layered
 Perovskite, Na0.5Bi2.5Nb2O9
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6564
_journal_page_last               6571
_journal_paper_doi               10.1021/acs.chemmater.1c02203
_journal_volume                  33
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Bi5 Na Nb4 O18'
_chemical_formula_sum            'Bi5 Na Nb4 O18'
_chemical_formula_weight         1727.53
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-12-01T16:54:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.9258(10)
_cell_length_b                   5.4638(2)
_cell_length_c                   5.4927(2)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      3.27
_cell_measurement_wavelength     0.71073
_cell_volume                     748.05(5)
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'PHOTON-II CPAD'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11879
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         3.269
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    61.659
_exptl_absorpt_correction_T_max  0.0249
_exptl_absorpt_correction_T_min  0.0029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.67
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.016
_refine_diff_density_max         3.498
_refine_diff_density_min         -2.951
_refine_diff_density_rms         0.821
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     69
_refine_ls_number_reflns         963
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+62.7732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                952
_reflns_number_total             963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c02203_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4004024
_shelx_estimated_absorpt_t_min   0.035
_shelx_estimated_absorpt_t_max   0.439
_shelx_res_checksum              63636
_shelx_hkl_checksum              83461