Synthesis and structural characterization of the Zintl phases Na3Ca3TrPn4, Na3Sr3TrPn4, and Na3Eu3TrPn4 (Tr=Al, Ga, In; Pn=P, As, Sb)
Wang, Yi; Suen, Nian-Tzu; Kunene, Thabiso; Stoyko, Stanislav; Bobev, Svilen; Journal of Solid State Chemistry 249 (2017) 160–168; doi:10.1016/j.jssc.2017.02.026

data_1560548
_publ_section_title
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 Synthesis and structural characterization of the Zintl phases
 Na3Ca3TrPn4, Na3Sr3TrPn4, and Na3Eu3TrPn4 (Tr=Al, Ga, In; Pn=P, As, Sb)
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              160
_journal_page_last               168
_journal_paper_doi               10.1016/j.jssc.2017.02.026
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'Ca3 In Na3 P4'
_chemical_formula_weight         427.91
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.3580(3)
_cell_length_b                   9.3580(3)
_cell_length_c                   7.1477(5)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.51
_cell_volume                     542.08(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7530
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    4.238
_exptl_absorpt_correction_T_max  0.7120
_exptl_absorpt_correction_T_min  0.5805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         592
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0460P)^2^+1.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                580
_reflns_number_total             592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-249-160.cif
_cod_data_source_block           Na3Ca3InP4
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)mc
_cod_database_code               1560548