Room Temperature Light Emission from the Low-Dimensional Semiconductors AZrPS6 (A = K, Rb, Cs)
Santanu Banerjee; Jodi M. Szarko; Benjamin D. Yuhas; Christos D. Malliakas; Lin X. Chen; Mercouri G. Kanatzidis; Journal of the American Chemical Society 132 (2010) 5348–5350; doi:10.1021/ja1004653

data_4102275
_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
;
 Room Temperature Light Emission from the Low-Dimensional Semiconductors
 AZrPS6 (A = K, Rb, Cs)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5348
_journal_page_last               5350
_journal_paper_doi               10.1021/ja1004653
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'P S6 Zr, Rb'
_chemical_formula_sum            'P Rb S6 Zr'
_chemical_formula_weight         400
_chemical_name_systematic        ' ?'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           'Jana2006 Version : 02/03/2010'
_cell_angle_alpha                75.267(13)
_cell_angle_beta                 83.602(9)
_cell_angle_gamma                87.354(9)
_cell_formula_units_Z            2
_cell_length_a                   3.5979(19)
_cell_length_b                   9.064(5)
_cell_length_c                   14.452(8)
_cell_measurement_reflns_used    3159
_cell_volume                     452.9(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      298(3)
_diffrn_detector                 'APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.76
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4428
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4580
_diffrn_reflns_theta_full        15.56
_diffrn_reflns_theta_max         17.66
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS, Ratio of minimum to maximum apparent transmission: 0.6397'
_exptl_crystal_density_diffrn    2.9322
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         2.78
_refine_diff_density_min         -1.94
_refine_ls_abs_structure_details
'  365 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.71
_refine_ls_goodness_of_fit_ref   1.62
_refine_ls_number_constraints    22
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.0479
_refine_ls_shift/su_mean         0.0126
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                1976
_reflns_number_total             2390
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja1004653_si_001.cif
_cod_data_source_block           (I)
_cod_original_formula_sum        'P1 Rb1 S6 Zr1'
_cod_database_code               4102275