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_4102594
_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            'Ho8 O8 Sb3'
_chemical_formula_weight         1812.69
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.025(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1445(17)
_cell_length_b                   3.7597(5)
_cell_length_c                   14.874(2)
_cell_measurement_temperature    296(2)
_cell_volume                     702.85(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11917
_diffrn_reflns_theta_full        45.08
_diffrn_reflns_theta_max         45.08
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    50.115
_exptl_crystal_density_diffrn    8.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1506
_refine_diff_density_max         5.669
_refine_diff_density_min         -6.458
_refine_diff_density_rms         0.823
_refine_ls_extinction_coef       0.00073(3)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+18.4291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2633
_reflns_number_total             3143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1027698_si_009.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        702.87(16)
_cod_database_code               4102594