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_4102588
_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            'O3 Sb Sm3'
_chemical_formula_weight         620.80
_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                 118.310(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.332(2)
_cell_length_b                   3.9501(4)
_cell_length_c                   11.9187(18)
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.9
_cell_measurement_theta_min      6.8
_cell_volume                     552.60(14)
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3106
_diffrn_reflns_theta_full        34.45
_diffrn_reflns_theta_max         34.45
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    36.133
_exptl_absorpt_correction_T_max  0.5616
_exptl_absorpt_correction_T_min  0.1523
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.008
_refine_diff_density_max         2.786
_refine_diff_density_min         -4.158
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       0.00048(4)
_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   0.823
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                849
_reflns_number_total             1221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1027698_si_003.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        552.59(13)
_cod_database_code               4102588