Synthesis, Crystal and Electronic Structures of New Narrow-Band-Gap Semiconducting Antimonide Oxides RE3SbO3 and RE8Sb3-δO8, with RE = La, Sm, Gd, and Ho
Peng Wang; Scott Forbes; Taras Kolodiazhnyi; Kosuke Kosuda; Yurij Mozharivskyj; Journal of the American Chemical Society 132 (2010) 8795–8803; doi:10.1021/ja1027698

data_4102590
_publ_section_title
;
 Synthesis, Crystal and Electronic Structures of New Narrow-Band-Gap
 Semiconducting Antimonide Oxides RE3SbO3 and RE8Sb3-\dO8, with RE = La,
 Sm, Gd, and Ho
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8795
_journal_page_last               8803
_journal_paper_doi               10.1021/ja1027698
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Gd3 O3 Sb'
_chemical_formula_weight         641.50
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.272(3)
_cell_length_b                   3.8971(8)
_cell_length_c                   11.878(2)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.4
_cell_measurement_theta_min      6.4
_cell_volume                     540.4(2)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_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  0.1366
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3515
_diffrn_reflns_theta_full        34.39
_diffrn_reflns_theta_max         34.39
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    41.165
_exptl_absorpt_correction_T_max  0.5304
_exptl_absorpt_correction_T_min  0.2094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.027
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.019
_refine_diff_density_max         6.947
_refine_diff_density_min         -6.426
_refine_diff_density_rms         1.008
_refine_ls_extinction_coef       0.0007(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   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                802
_reflns_number_total             1174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1027698_si_005.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        540.43(19)
_cod_database_code               4102590