Ba<sub>3</sub>BiPbREO(BO<sub>3</sub>)<sub>4</sub> (RE = Pr, Nd, Gd, and Dy): two-dimensional rare-earth antiferromagnets with a geometrically-perfect triangular lattice directed by a triangular BO<sub>3</sub> unit.
Lv, Yun; Wang, Yanhong; Shi, Nian; Huang, Keke; Tang, Jinkui; Lu, Hongcheng; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3786–3794; doi:10.1039/d5dt03066h

data_7720054
_publ_section_title
;
 Ba<sub>3</sub>BiPbREO(BO<sub>3</sub>)<sub>4</sub> (RE = Pr, Nd, Gd, and
 Dy): two-dimensional rare-earth antiferromagnets with a
 geometrically-perfect triangular lattice directed by a triangular
 BO<sub>3</sub> unit.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3786
_journal_page_last               3794
_journal_paper_doi               10.1039/d5dt03066h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'B4 Ba3 Bi1 Gd1 O13 Pb1'
_chemical_formula_sum            'B4 Ba3 Bi Gd O13 Pb'
_chemical_formula_weight         1236.68
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-20 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.4387(4)
_cell_length_b                   5.4387(4)
_cell_length_c                   26.384(2)
_cell_measurement_reflns_used    821
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.728
_cell_measurement_theta_min      4.3
_cell_volume                     675.87(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            3035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.970
_diffrn_reflns_theta_min         3.088
_exptl_absorpt_coefficient_mu    38.882
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.077
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1042
_refine_diff_density_max         5.105
_refine_diff_density_min         -4.161
_refine_diff_density_rms         0.559
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         435
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+50.0519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                335
_reflns_number_total             435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03066h2.cif
_cod_data_source_block           Ba3BiPbGdB4O13
_cod_depositor_comments
'Adding full bibliography for 7720053--7720056.cif.'
_cod_original_cell_volume        675.88(11)
_cod_database_code               7720054
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Shared sites
{Bi1, Pb1}
2. Uiso/Uaniso restraints and constraints
Uanis(Bi1) = Uanis(Pb1)
3. Others
 1*[Sof(Bi1)+Sof(Pb1)]+1*[Sof(Bi1)+Sof(Pb1)]=1 with esd of 0.01
 Sof(Pb1)=0.16667*(1-FVAR(2))
 Sof(Bi1)=0.16667*FVAR(2)
;
_olex2_submission_special_instructions 'No special instructions were received'