Ferroelectricity, ionic conductivity and structural paths for large cation migration in Ca10.5−xPbx(VO4)7 single crystals, x = 1.9, 3.5, 4.9
Deyneko, Dina V.; Petrova, Daria A.; Aksenov, Sergey M.; Stefanovich, Sergey Yu.; Baryshnikova, Oksana V.; Fedotov, Stanislav S.; Burns, Peter C.; Kosmyna, Miron B.; Shekhovtsov, Aleksey N.; Lazoryak, Bogdan I.; CrystEngComm 21 (2019) 1309–; doi:10.1039/C8CE01843J

data_7232186
_publ_section_title
;
 Ferroelectricity, ionic conductivity and structural paths for large
 cation migration in Ca10.5&#x2212;xPbx(VO4)7 single crystals, x = 1.9,
 3.5, 4.9
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1309
_journal_paper_doi               10.1039/C8CE01843J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'Ca5.606 O28 Pb4.894 V7'
_chemical_formula_weight         2043.2
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2018-08-11 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.0594(11)
_cell_length_b                   11.0594(11)
_cell_length_c                   38.8813(14)
_cell_measurement_reflns_used    17106
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.37
_cell_volume                     4118.5(6)
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Bruker Smart Apex II'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            17106
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    33.304
_exptl_crystal_density_diffrn    4.9429
_exptl_crystal_description       'anhedral grain'
_exptl_crystal_F_000             5390
_refine_diff_density_max         2.89
_refine_diff_density_min         -1.62
_refine_ls_abs_structure_details '  0 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       710(110)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_constraints    42
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0441
_refine_ls_shift/su_mean         0.0065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0009F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                1208
_reflns_number_total             1414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8ce01843j7.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232185--7232187.cif.
;
_cod_original_cell_volume        4118.457(41)
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7232186