Novel tantalum phosphate Na~13~Sr~2~Ta~2~(PO~4~)~9~: synthesis, crystal structure, DFT calculations and Dy^3+^-activated fluorescence performance
Zhao, Ji; Zhao, Dan; Xue, Ya-Li; Zhong, Qiu; Zhang, Shi-Rui; Liu, Bao-Zhong; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618011877

data_2021213
_publ_section_title
;
 Novel tantalum phosphate Na~13~Sr~2~Ta~2~(PO~4~)~9~: synthesis, crystal
 structure, DFT calculations and Dy^3+^-activated fluorescence performance
;
_journal_coeditor_code           KY3148
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618011877
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Na13 Sr2 Ta2 (P O4)9'
_chemical_formula_sum            'Na13 O36 P9 Sr2 Ta2'
_chemical_formula_weight         1690.74
_chemical_name_systematic
;
Tridecasodium distrontium ditantalum nonaphosphate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.0062(5)
_cell_length_b                   9.0062(5)
_cell_length_c                   23.1525(12)
_cell_measurement_reflns_used    617
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.38
_cell_volume                     1626.34(15)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_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  0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         1.759
_exptl_absorpt_coefficient_mu    10.720
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.453
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.322
_refine_ls_extinction_coef       0.00258(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                1296
_reflns_number_total             1382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3148sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1626.3(2)
_cod_database_code               2021213
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.674
_shelx_hkl_checksum              87310
_shelx_res_checksum              61379
_cod_database_fobs_code 2021213