Yb5Ga2Sb6: A Mixed Valent and Narrow-Band Gap Material in the RE5M2X6 Family
Udumula Subbarao; Sumanta Sarkar; Vijay Kumar Gudelli; V. Kanchana; G. Vaitheeswaran; Sebastian C. Peter; Inorganic Chemistry 52 (2013) 13631–13638; doi:10.1021/ic402185s

data_4336889
_publ_contact_author
;
      Dr. Sebastian C. Peter
      New Chemistry Unit
      Jakkur
      Jawaharlal Center for Advanced Scientific Research
      Bangalore, 560064
      India
;
_publ_contact_author_email       sebastiancp@jncasr.ac.in
_publ_contact_author_fax         'Int 080-22082627'
_publ_contact_author_phone       'Int 080-22082998'
_publ_section_title
;
 Yb5Ga2Sb6: A Mixed Valent and Narrow-Band Gap Material in the RE5M2X6
 Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13631
_journal_page_last               13638
_journal_paper_doi               10.1021/ic402185s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ga2 Sb6 Yb5'
_chemical_formula_weight         1735.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2769(2)
_cell_length_b                   22.9102(5)
_cell_length_c                   4.39840(10)
_cell_measurement_reflns_used    24672
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      48.01
_cell_measurement_theta_min      1.78
_cell_volume                     733.28(3)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            24672
_diffrn_reflns_theta_full        48.01
_diffrn_reflns_theta_max         48.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    45.936
_exptl_absorpt_correction_T_max  0.2072
_exptl_absorpt_correction_T_min  0.0913
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    7.859
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         8.208
_refine_diff_density_min         -3.461
_refine_diff_density_rms         0.630
_refine_ls_extinction_coef       0.00127(11)
_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   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+6.1794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                3373
_reflns_number_total             3799
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic402185s_si_001.cif
_cod_data_source_block           usr127
_cod_database_code               4336889