Two new rare-earth oxyborates Ba4BiTbO(BO3)4 and Ba1.54Sr2.46BiTbO(BO3)4 and luminescence properties of the Ba4BiTb1−xEuxO(BO3)4 phosphors
Chen, Xuean; Yuan, Xuyang; Xiao, Weiqiang; Song, Xiaoyan; RSC Advances 14 (2024) 6270–6284; doi:10.1039/D3RA08265B

data_7248182
_publ_section_title
;
 Two new rare-earth oxyborates Ba4BiTbO(BO3)4 and Ba1.54Sr2.46BiTbO(BO3)4
 and luminescence properties of the Ba4BiTb1&#x2212;xEuxO(BO3)4 phosphors
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_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              6270
_journal_page_last               6284
_journal_paper_doi               10.1039/D3RA08265B
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'B4 Ba4 Bi O13 Tb'
_chemical_formula_weight         1168.50
_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-2019/2
_audit_update_record
;
2023-12-03 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.41865(9)
_cell_length_b                   5.41865(9)
_cell_length_c                   26.3535(5)
_cell_measurement_reflns_used    8705
_cell_measurement_temperature    292.09(10)
_cell_measurement_theta_max      36.2910
_cell_measurement_theta_min      4.3300
_cell_volume                     670.12(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.09(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33257
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.996
_diffrn_reflns_theta_min         4.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    29.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.791
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.326
_refine_diff_density_min         -3.645
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         636
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0312P)^2^+19.0219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                576
_reflns_number_total             636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra08265b2.cif
_cod_data_source_block           BaBiTbBO
_cod_original_cell_volume        670.12(3)
_cod_database_code               7248182
_shelx_shelxl_version_number     2019/2
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_oxdiff_exptl_absorpt_empirical_full_max 2.272
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              10061
_shelx_hkl_checksum              80116