From NaZn4Sb3 to HT-Na1‒xZn4‒ySb3: Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties
Gvozdetskyi, Volodymyr; Owens-Baird, Bryan; Hong, Sangki; Cox, Tori; Bhaskar, Gourab; Harmer, Colin; Sun, Yang; Zhang, Feng; Wang, Cai-Zhuang; Ho, Kai-Ming; Zaikina, Julia V.; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b02239

data_4002929
_publ_section_title
;
 From NaZn4Sb3 to HT-Na1--xZn4--ySb3: Panoramic Hydride Synthesis,
 Structural Diversity, and Thermoelectric Properties
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b02239
_journal_year                    2019
_chemical_formula_analytical     NaZn4Sb3
_chemical_formula_moiety         'Na Zn4 Sb3'
_chemical_formula_structural     NaZn4Sb3
_chemical_formula_sum            'Na Sb3 Zn4'
_chemical_formula_weight         649.76
_chemical_name_common            'sodium zinc antimonide'
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             2019-03-15T11:52
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2019-03-15T11:52  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.43579(4)
_cell_length_b                   4.43579(4)
_cell_length_c                   23.41553(9)
_cell_measurement_temperature    295
_cell_volume                     399.003(5)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Argon Laboratory 11BM'
_diffrn_radiation_polarisn_ratio 0.9900
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41280
_diffrn_source                   'synchrotron radiation'
_exptl_crystal_colour            grey
_exptl_crystal_recrystallization_method
'solid state synthesis, powdered samples'
_pd_block_id                     2019-03-15T11:52|hex|ho|APS11BM
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.00100
_pd_meas_2theta_range_max        49.99654
_pd_meas_2theta_range_min        0.50000
_pd_phase_name                   'NaSb3 Zn4'
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.00100
_pd_proc_2theta_range_max        49.99512
_pd_proc_2theta_range_min        0.49858
_pd_proc_info_datetime           2019-03-15T11:52
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 14 terms:
    344.6(7), -484(4), 1147(18), 2263(31), -1.081(12)e4, -2.64(7)e3, 
    3.076(25)e4, -10167(14), -2.397(7)e4, 1.433(7)e4, -1.227(29)e4, 
    8.64(5)e3, 1.529(20)e4, -1.228(8)e4, 
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    12.4(14), -2.19(24), 0.103(11), 2.014(16), 7(7), -0.00080(17), 
  Crystallite size model "uniaxial" for NaSb3 Zn4 (microns)
  anisotropic axis is [0, 0, 1]
  parameters: equatorial size, axial size, G/L mix
    10(26), 0.1165(22), 1.003(22), 
  Mustrain model "uniaxial" for NaSb3 Zn4 (10^6^)
  anisotropic axis is [0, 0, 1]
  parameters: equatorial mustrain, axial mustrain, G/L mix
    8(6)e2, 1.0(4)e3, 1.0(6),   
  Macrostrain parameters: D11, D33, 
    0.000, 0.000, 

;
_pd_proc_ls_prof_R_factor        0.10045
_pd_proc_ls_prof_wR_expected     0.03975
_pd_proc_ls_prof_wR_factor       0.12698
_pd_proc_number_of_points        49575
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.196
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_R_Fsqd_factor         0.15752
_refine_ls_wR_factor_obs         0.12698
_reflns_d_resolution_high        0.488
_reflns_d_resolution_low         11.708
_reflns_limit_h_max              5
_reflns_limit_h_min              5
_reflns_limit_k_max              0
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              37
_reflns_number_total             760
_cod_data_source_file            cm9b02239_si_003.cif
_cod_data_source_block           NaZn4Sb3
_cod_database_code               4002929
_refine_ls_r_f_factor            0.12872
_gsas_proc_ls_prof_r_b_factor    0.11802
_gsas_proc_ls_prof_wr_b_factor   0.15601