Structural and Improper Ferroelectric Properties of TbInO3 Single Crystal Grown by Laser Floating Zone
Min, Chang; Wu, You; Li, Yanbin; Zhou, Chunming; Cheong, Sang-Wook; Lu, Xiaosong; Zhou, Tianyuan; Zhang, Le; Crystals 13 (2023) 287–; doi:10.3390/cryst13020287

data_1568586
_publ_section_title
;
 Structural and Improper Ferroelectric Properties of TbInO3 Single Crystal
 Grown by Laser Floating Zone
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              287
_journal_paper_doi               10.3390/cryst13020287
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'In O3 Tb'
_chemical_formula_weight         321.74
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-03-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   6.30880(10)
_cell_length_b                   6.30880(10)
_cell_length_c                   12.3067(4)
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.31
_cell_volume                     424.195(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4129
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    32.713
_exptl_absorpt_correction_T_max  0.4403
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.226
_refine_diff_density_min         -2.867
_refine_diff_density_rms         0.974
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(2)
_refine_ls_extinction_coef       0.0078(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         369
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                302
_reflns_number_total             369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            TbInO3.cif
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      P6(3)cm
_cod_database_code               1568586