The Crystal Structure of Pb10(PO4)6O Revisited: The Evidence of Superstructure
Krivovichev, Sergey V.; Engel, Günther; Crystals 13 (2023) 1371–; doi:10.3390/cryst13091371

data_1570054
_publ_section_title
;
 The Crystal Structure of Pb10(PO4)6O Revisited: The Evidence of
 Superstructure
;
_journal_issue                   9
_journal_name_full               Crystals
_journal_page_first              1371
_journal_paper_doi               10.3390/cryst13091371
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'O25 P6 Pb10'
_chemical_formula_weight         2657.72
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.8109(6)
_cell_length_b                   9.8109(6)
_cell_length_c                   14.8403(12)
_cell_measurement_reflns_used    3452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.53
_cell_measurement_theta_min      2.75
_cell_volume                     1237.06(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11777
_diffrn_reflns_theta_full        34.53
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    68.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.339371
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    7.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.010
_refine_diff_density_min         -4.537
_refine_diff_density_rms         0.669
_refine_ls_extinction_coef       0.00070(3)
_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   0.866
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2577
_reflns_number_total             3456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            new.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               1570054