NaBa2Cu3S5: A Doped p-Type Degenerate Semiconductor
Mihai Sturza; Fei Han; Daniel P. Shoemaker; Christos D. Malliakas; Duck Young Chung; Hosub Jin; Arthur J. Freeman; Mercouri G. Kanatzidis; Inorganic Chemistry 52 (2013) 7210–7217; doi:10.1021/ic4008284

data_4335244
_publ_contact_author_address
;
   Department of Chemistry
     2145 Sheridan Road
   Northwestern University
   Evanston, IL 60208-3113
           USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
 NaBa2Cu3S5: A Doped p-Type Degenerate Semiconductor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7210
_journal_page_last               7217
_journal_paper_doi               10.1021/ic4008284
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Na1Ba2Cu3S5
_chemical_formula_sum            'Ba2 Cu3 Na S5'
_chemical_formula_weight         648.59
_chemical_melting_point          630
_chemical_name_common            sodium_barium_copper(I)_sulfide
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.535(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5363(17)
_cell_length_b                   5.5374(5)
_cell_length_c                   10.3717(10)
_cell_measurement_reflns_used    4564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.99
_cell_volume                     939.20(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'image plate (34 cm diameter)'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4507
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    16.020
_exptl_absorpt_correction_T_max  0.1625
_exptl_absorpt_correction_T_min  0.0342
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.587
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.1551
_exptl_crystal_size_mid          0.1386
_exptl_crystal_size_min          0.0626
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.368
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                1256
_reflns_number_total             1381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4008284_si_002_2.cif
_cod_data_source_block           1_NaBa2Cu3S5_293K
_cod_original_formula_sum        'Na Ba2 Cu3  S5'
_cod_database_code               4335244