A novel stibium phosphate, LiBa(SbO)~2~(PO~4~)~3~: synthesis, crystal structure and RE^3+^-activated (RE = Tb^3+^ and Eu^3+^) fluorescence performance
Zhang, Shi-Rui; Zhao, Dan; Zhang, Rui-Juan; Shi, Lin-Ying; Dai, Shao-Jie; Fan, Yun-Chang; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619010155

data_2021741
_publ_section_title
;
 A novel stibium phosphate, LiBa(SbO)~2~(PO~4~)~3~: synthesis, crystal
 structure and RE^3+^-activated (RE = Tb^3+^ and Eu^3+^) fluorescence
 performance
;
_journal_coeditor_code           YO3066
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619010155
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'Ba Li O14 P3 Sb2'
_chemical_formula_weight         704.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 92.513(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5757(18)
_cell_length_b                   13.7204(16)
_cell_length_c                   9.5959(11)
_cell_measurement_reflns_used    1258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.68
_cell_volume                     2048.7(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4531
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_min         1.979
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.597
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.569
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.728
_refine_diff_density_min         -2.234
_refine_ls_extinction_coef       0.00089(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         4531
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3496
_reflns_number_total             4531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3066sup1.cif
_cod_data_source_block           I
_cod_database_code               2021741
_shelx_estimated_absorpt_t_min   0.250
_shelx_estimated_absorpt_t_max   0.447
_shelx_hkl_checksum              63022
_shelx_res_checksum              95396
_cod_database_fobs_code 2021741