LiBa12(BO3)7F4 (LBBF) crystals doped with Eu3+, Tb3+, Ce3+: structure and luminescence properties
Bekker, T. B.; Ryadun, Alexey A.; Rashchenko, Sergey V.; Davydov, Aleksey V.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01279D

data_7713169
_publ_section_title
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 LiBa12(BO3)7F4 (LBBF) crystals doped with Eu3+, Tb3+, Ce3+: structure and
 luminescence properties
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01279D
_journal_year                    2023
_chemical_formula_sum            'B7 Ba11.72563 F4 Li O21'
_chemical_formula_weight         2105
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      135
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5360(2)
_cell_length_b                   13.5360(2)
_cell_length_c                   14.9439(2)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.06
_cell_volume                     2738.07(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.667
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    5.1064
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3595
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         1.37
_refine_diff_density_min         -0.97
_refine_ls_extinction_coef       7080(170)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.5753
_refine_ls_goodness_of_fit_ref   0.6490
_refine_ls_number_constraints    0
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0176
_refine_ls_shift/su_mean         0.0014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1253
_reflns_number_total             1987
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3dt01279d2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 4c;-2ab'
_cod_original_formula_sum        'B7 Ba11.72563 F4 Li1 O21'
_cod_database_code               7713169
_publcif_datablock.id            {760fbc04-b605-42fc-9d45-8fd8b2d47cfe}
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