A new disordered langbeinite-type compound, K~2~Tb~1.5~Ta~0.5~P~3~O~12~, and Eu^3+^-doped multicolour light-emitting properties
Xue, Ya-Li; Zhao, Dan; Zhang, Shi-Rui; Li, Ya-Nan; Fan, Yan-Ping; Acta Crystallographica Section C 75 (2019) 213–220; doi:10.1107/S2053229619000998

data_2021465
_publ_section_title
;
 A new disordered langbeinite-type compound, K~2~Tb~1.5~Ta~0.5~P~3~O~12~,
 and Eu^3+^-doped multicolour light-emitting properties
;
_journal_coeditor_code           KY3157
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.1107/S2053229619000998
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'K2 Tb1.5 Ta0.5 (P O4)3'
_chemical_formula_sum            'K2 O12 P3 Ta0.5 Tb1.5'
_chemical_formula_weight         691.96
_chemical_name_systematic
;
Potassium terbium tantalum tris(phosphate)
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3262(6)
_cell_length_b                   10.3262(6)
_cell_length_c                   10.3262(6)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.83
_cell_volume                     1101.09(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.237
_diffrn_reflns_theta_min         2.790
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.774
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.174
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.775
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 368 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.027(13)
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         927
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+4.8890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                907
_reflns_number_total             927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3157sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.09(19)
_cod_original_formula_sum        'K2 O12 P3 Ta0.50 Tb1.50'
_cod_database_code               2021465
_shelx_estimated_absorpt_t_min   0.164
_shelx_estimated_absorpt_t_max   0.201
_shelx_hkl_checksum              57556
_shelx_res_checksum              6172
_cod_database_fobs_code 2021465