β-Ca3(PO4)2-related structure and dielectric properties of Ca8CdLa(PO4)7
Sipina, Elena V.; Zhukovskaya, Evgeniya S.; Morozov, Vladimir A.; Stefanovich, Sergey Yu.; Grebenev, Vadim V.; Belik, Alexei A.; Lazoryak, Bogdan I.; Deyneko, Dina V.; CrystEngComm 28 (2026) 143–151; doi:10.1039/D5CE00787A

data_7251248
_publ_section_title
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 \b-Ca3(PO4)2-related structure and dielectric properties of Ca8CdLa(PO4)7
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_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              143
_journal_page_last               151
_journal_paper_doi               10.1039/D5CE00787A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_analytical     Ca8.61Cd0.69La0.82(PO4)7
_chemical_formula_iupac          Ca8.61Cd0.69La0.82(PO4)7
_chemical_formula_moiety         ' Ca8.61 Cd0.69 La0.82 O28 P7'
_chemical_formula_structural     Ca8.61Cd0.69La0.82(PO4)7
_chemical_formula_sum            'Ca8.61 Cd0.69 La0.82 O28 P7'
_chemical_formula_weight         1202.4
_chemical_name_common            Ca8.61Cd0.69La0.82(PO4)7
_chemical_name_systematic        Ca8CdLa(PO4)7
_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
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2025-07-17 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.46310(1)
_cell_length_b                   10.46310(1)
_cell_length_c                   37.42078(6)
_cell_measurement_temperature    293(1)
_cell_volume                     3547.842(7)
_computing_cell_refinement       '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device_type  'BL15XU beamline of SPring-8'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.65297
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    3.573
_exptl_absorpt_process_details   '(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.3765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        60.235
_pd_meas_2theta_range_min        2.042
_pd_meas_number_of_points        19390
_pd_meas_scan_method             step
_pd_proc_2theta_range_max        60.235
_pd_proc_2theta_range_min        3.224
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0222
_pd_proc_ls_prof_wR_expected     0.0108
_pd_proc_ls_prof_wR_factor       0.0363
_refine_diff_density_max         1.36
_refine_diff_density_min         -2.50
_refine_ls_goodness_of_fit_all   3.37
_refine_ls_number_constraints    4
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0417
_refine_ls_shift/su_mean         0.0104
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0435
_refine_ls_wR_factor_gt          0.0434
_cod_data_source_file            d5ce00787a2.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251248.cif.
;
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca8.61 Cd0.69 La0.82 P7 O28'
_cod_database_code               7251248