Novel red phosphors KBaEu(XO4)3 (X=Mo, W) show high color purity and high thermostability from a disorder chained structure
Wang, Guoqiang; Gong, Xinghong; Chen, Yujin; Huang, Jianhua; Lin, Yanfu; Luo, Zundu; Huang, Yidong; Dalton Trans.  (2017) –; doi:10.1039/C7DT01044C

data_7042793
_publ_section_title
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 Novel red phosphors KBaEu(XO4)3 (X=Mo, W) show high color purity and high
 thermostability from a disorder chained structure
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01044C
_journal_year                    2017
_chemical_formula_sum            'Ba1.12 Eu K0.88 O12 W3'
_chemical_formula_weight         1083.98
_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'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 105.801(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.536(3)
_cell_length_b                   12.1979(16)
_cell_length_c                   5.3452(9)
_cell_measurement_reflns_used    1481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4934
_cell_measurement_theta_min      2.4142
_cell_volume                     1100.1(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4144
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.414
_exptl_absorpt_coefficient_mu    41.211
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.545
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1842
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         4.170
_refine_diff_density_min         -3.780
_refine_diff_density_rms         0.656
_refine_ls_extinction_coef       0.00149(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1249
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+5.6194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1162
_reflns_number_total             1249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01044c3.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7042793
_shelxl_version_number           2014/6
_shelx_res_checksum              2004
_shelx_hkl_checksum              87602