Crystal structures and luminescence properties of Eu²⁺-activated new NaBa0.5Ca0.5PO₄ and Na₃Ba₂Ca(PO₄)₃.
Kim, Minsung; Kobayashi, Makoto; Kato, Hideki; Yamane, Hisanori; Sato, Yasushi; Kakihana, Masato; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1900–1904; doi:10.1039/c4dt03024a

data_7033134
_publ_section_title
;
 Crystal structures and luminescence properties of
 Eu&#x00B2;&#x207A;-activated new NaBa0.5Ca0.5PO&#x2084; and
 Na&#x2083;Ba&#x2082;Ca(PO&#x2084;)&#x2083;.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1900
_journal_page_last               1904
_journal_paper_doi               10.1039/c4dt03024a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Ba2 Ca Na3 O12 P3'
_chemical_formula_structural     'Na2 (Na0.5Ca0.5)2 Ba2 (P O4)3'
_chemical_formula_sum            'Ba2 Ca Na3 O12 P3'
_chemical_formula_weight         668.64
_chemical_name_common
; 
sodium calcium barium phosphate
;
_chemical_name_systematic
; 
Trisodium Monocalcium Dibarium Triphosphorous Dodecaoxygen
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.4515(2)
_cell_length_b                   5.4515(2)
_cell_length_c                   23.1283(8)
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.525
_cell_volume                     595.26(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2005)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2005)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5929
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    7.579
_exptl_absorpt_correction_T_max  0.796507
_exptl_absorpt_correction_T_min  0.582105
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+4.0376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                756
_reflns_number_total             924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03024a2.cif
_cod_data_source_block           Na3CaBa2P3O12
_cod_depositor_comments
;Adding full bibliography for 7033134--7033135.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7033134