Structural and spectroscopic insights into the performance of K<sub>3</sub>Tb(PO<sub>4</sub>)<sub>2</sub> green phosphor.
Chornii, Vitalii; Terebilenko, Kateryna; Gural'skiy, Il'ya; Slobodyanik, Mykola; Zozulia, Valeriia; Shova, Sergiu; Zhydachevskyy, Yaroslav; Nedilko, Serhii G.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15583–15594; doi:10.1039/d4dt01816h

data_7716927
_publ_section_title
;
 Structural and spectroscopic insights into the performance of
 K<sub>3</sub>Tb(PO<sub>4</sub>)<sub>2</sub> green phosphor.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15583
_journal_page_last               15594
_journal_paper_doi               10.1039/d4dt01816h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '0.5(K6 O16 P4 Tb2)'
_chemical_formula_sum            'K3 O8 P2 Tb'
_chemical_formula_weight         466.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4128(18)
_cell_length_b                   5.5975(16)
_cell_length_c                   9.458(5)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8960
_cell_measurement_theta_min      2.7510
_cell_volume                     392.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -22.00  37.00   1.00   15.00    --  -15.29  85.00-100.00   59
  2  \w    -10.00  36.00   1.00   15.00    --   17.94  85.00-100.00   46
  3  \w    -34.00  48.00   1.00   15.00    --   17.94 -85.00 141.00   82
  4  \w    -38.00  11.00   1.00   15.00    --  -15.29 -77.00-120.00   49
  5  \w    -86.00 -39.00   1.00   15.00    --  -15.29-178.00 -60.00   47
  6  \w     -8.00  33.00   1.00   15.00    --   17.94  77.00  30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0791325000
_diffrn_orient_matrix_UB_12      0.0286483000
_diffrn_orient_matrix_UB_13      0.0377686000
_diffrn_orient_matrix_UB_21      -0.0303681000
_diffrn_orient_matrix_UB_22      0.0717973000
_diffrn_orient_matrix_UB_23      -0.0575273000
_diffrn_orient_matrix_UB_31      -0.0445352000
_diffrn_orient_matrix_UB_32      -0.1001549000
_diffrn_orient_matrix_UB_33      -0.0302079000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1879
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.259
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.024
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.945
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.023
_refine_diff_density_max         5.646
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0676P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1593
_reflns_number_total             1879
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -119.8365\% 
 around [1.00 0.00 -0.00] (reciprocal) or [1.00 0.00 0.01] (direct)
;
_cod_data_source_file            d4dt01816h2.cif
_cod_data_source_block           shi_5016_ilgu_twin1_hklf4
_cod_depositor_comments          'Adding full bibliography for 7716927.cif.'
_cod_original_cell_volume        392.4(2)
_cod_database_code               7716927
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         K3TbP2O8
_chemical_oxdiff_usercomment     K3Tb
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.550(2)
 0.450(2)
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.754
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2