#------------------------------------------------------------------------------ #$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $ #$Revision: 176809 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/00/2310028.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2310028 loop_ _publ_author_name 'Kifune, Kouichi' 'Fujita, Tomoko' 'Kubota, Yoshiki' 'Yamada, Noboru' 'Matsunaga, Toshiyuki' _publ_section_title ; Crystallization of the chalcogenide compound Sb~8~Te~3~ ; _journal_coeditor_code SO5052 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 381 _journal_page_last 385 _journal_paper_doi 10.1107/S0108768111033738 _journal_volume 67 _journal_year 2011 _chemical_formula_sum 'Sb8 Te3' _chemical_formula_weight 1356.8 _space_group_ssg_name R-3m(00\g) _symmetry_cell_setting trigonal _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 4.3134 _cell_length_b 4.3134 _cell_length_c 5.8658 _cell_measurement_temperature 831 _cell_modulation_dimension 1 _cell_volume 94.514 _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _diffrn_ambient_temperature 831 _diffrn_measurement_device_type 'Debye-Scherrer camera' _diffrn_radiation_monochromator 'Si 111' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4209 _exptl_absorpt_coefficient_mu 18.433 _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 23.8306 _exptl_crystal_F_000 1846 _pd_meas_2theta_range_inc 0.01 _pd_meas_2theta_range_max 39.000 _pd_meas_2theta_range_min 1.200 _pd_meas_number_of_points 3781 _pd_meas_scan_method fixed _pd_proc_2theta_range_inc 0.01 _pd_proc_2theta_range_max 39 _pd_proc_2theta_range_min 1.2 _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_profile_function Pseudo-Voigt _pd_proc_ls_prof_R_factor 0.0320 _pd_proc_ls_prof_wR_expected 0.0243 _pd_proc_ls_prof_wR_factor 0.0457 _pd_spec_mounting 'sealed quartz capillary tube' _pd_spec_mount_mode transmission _pd_spec_shape cylinder _pd_spec_size_axial 3.0 _pd_spec_size_equat 0.3 _refine_ls_extinction_method none _refine_ls_number_constraints 0 _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0560 _refine_ls_shift/su_max 0.4812 _refine_ls_shift/su_mean 0.0224 _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0257 _refine_ls_wR_factor_ref 0.0260 _cod_data_source_file so5052.cif _cod_data_source_block (I) _cod_original_cell_volume 94.51228 _cod_database_code 2310028 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x2,-x1,x3,x4 4 -x1+x2,-x1,x3,x4 5 x1,x1-x2,x3,x4 6 -x1+x2,x2,x3,x4 7 -x1,-x2,-x3,-x4 8 x2,-x1+x2,-x3,-x4 9 x2,x1,-x3,-x4 10 x1-x2,x1,-x3,-x4 11 -x1,-x1+x2,-x3,-x4 12 x1-x2,-x2,-x3,-x4 13 2/3+x1,1/3+x2,1/3+x3,x4 14 2/3-x2,1/3+x1-x2,1/3+x3,x4 15 2/3-x2,1/3-x1,1/3+x3,x4 16 2/3-x1+x2,1/3-x1,1/3+x3,x4 17 2/3+x1,1/3+x1-x2,1/3+x3,x4 18 2/3-x1+x2,1/3+x2,1/3+x3,x4 19 2/3-x1,1/3-x2,1/3-x3,-x4 20 2/3+x2,1/3-x1+x2,1/3-x3,-x4 21 2/3+x2,1/3+x1,1/3-x3,-x4 22 2/3+x1-x2,1/3+x1,1/3-x3,-x4 23 2/3-x1,1/3-x1+x2,1/3-x3,-x4 24 2/3+x1-x2,1/3-x2,1/3-x3,-x4 25 1/3+x1,2/3+x2,2/3+x3,x4 26 1/3-x2,2/3+x1-x2,2/3+x3,x4 27 1/3-x2,2/3-x1,2/3+x3,x4 28 1/3-x1+x2,2/3-x1,2/3+x3,x4 29 1/3+x1,2/3+x1-x2,2/3+x3,x4 30 1/3-x1+x2,2/3+x2,2/3+x3,x4 31 1/3-x1,2/3-x2,2/3-x3,-x4 32 1/3+x2,2/3-x1+x2,2/3-x3,-x4 33 1/3+x2,2/3+x1,2/3-x3,-x4 34 1/3+x1-x2,2/3+x1,2/3-x3,-x4 35 1/3-x1,2/3-x1+x2,2/3-x3,-x4 36 1/3+x1-x2,2/3-x2,2/3-x3,-x4 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_symmetry_multiplicity Sb Sb1 0 0 0 0.0551(4) Uiso d 0.724 3 Te Te1 0 0 0 0.0294(5) Uiso d 0.276 3 loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sb1 x 1 0 0 Sb1 y 1 0 0 Sb1 z 1 0 -0.0427(3) Te1 x 1 0 0 Te1 y 1 0 0 Te1 z 1 0 -0.0327(16) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00000 1.63774 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sb1 0.5 0.727 Te1 0 0.273 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sb -0.563 1.571 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Te -0.498 1.702 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 1.63774 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Sb1 Sb1 13_445 yes 3.4938(17) 2.8867(12) 3.1402(12) Sb1 Sb1 13_455 yes 3.4938(17) 2.8867(12) 3.1402(12) Sb1 Sb1 13_555 yes 3.4938(17) 2.8867(12) 3.1402(12) Sb1 Sb1 25_444 yes 3.4938(17) 2.8867(12) 3.1402(12) Sb1 Sb1 25_544 yes 3.4938(17) 2.8867(12) 3.1402(12) Sb1 Sb1 25_554 yes 3.4938(17) 2.8867(12) 3.1402(12)