Large Piezoelectric Response in Hybrid Rare-Earth Double Perovskite Relaxor Ferroelectrics.
Shi, Chao; Ma, Jia-Jun; Jiang, Jia-Ying; Hua, Miao-Miao; Xu, Qi; Yu, Hui; Zhang, Yi; Ye, Heng-Yun; Journal of the American Chemical Society 142 (2020) 9634–9641; doi:10.1021/jacs.0c00480

data_4134871
_publ_section_title
;
 Large Piezoelectric Response in Hybrid Rare-Earth Double Perovskite
 Relaxor Ferroelectrics.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9634
_journal_page_last               9641
_journal_paper_doi               10.1021/jacs.0c00480
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_sum            'C64 H128 La4 N33.33 O80'
_chemical_formula_weight         3200.30
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.5225(5)
_cell_length_b                   20.5225(5)
_cell_length_c                   25.0520(7)
_cell_measurement_reflns_used    13142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9350
_cell_measurement_theta_min      1.9840
_cell_volume                     9137.6(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'rigaku synergy'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20621
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.432
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47151
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       block
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.286
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 2696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.583
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8206
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.587
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+23.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                7560
_reflns_number_total             8206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00480_si_002.cif
_cod_data_source_block           (RM3HQ)2NH4La(NO3)6-T293K
_cod_depositor_comments
'Adding full bibliography for 4134868--4134872.cif.'
_cod_original_cell_volume        9137.6(5)
_cod_database_code               4134871
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              60059
_shelx_hkl_checksum              71885