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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section B. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section B, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 08/11/2007' _journal_date_recd_electronic 2011-05-04 _journal_date_accepted 2011-08-18 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2011 _journal_volume 67 _journal_issue 5 _journal_page_first 381 _journal_page_last 385 _journal_paper_doi https://doi.org/10.1107/S0108768111033738 _journal_paper_category FA _journal_coeditor_code SO5052 _publ_contact_author_name 'Kifune, Kouichi' _publ_contact_author_address ;Faculty of Liberal Arts and Sciences Osaka Prefecture University 1-1 Gakuen-cho Naka-ku Sakai Osaka 599-8531 Japan ; _publ_contact_author_email kifune@las.osakafu-u.ac.jp _publ_contact_author_fax '+81-72-254-9927' _publ_contact_author_phone ? _publ_section_title ;Crystallization of the chalcogenide compound Sb~8~Te~3~ ; loop_ _publ_author_name _publ_author_address 'Kifune, Kouichi' ;Faculty of Liberal Arts and Sciences Osaka Prefecture University 1-1 Gakuen-cho Naka-ku Sakai Osaka 599-8531 Japan ; 'Fujita, Tomoko' ;Graduate School of Science Osaka Prefecture University 1-1 Gakuen-cho Naka-ku Sakai Osaka 599-8531 Japan ; 'Kubota, Yoshiki' ;Graduate School of Science Osaka Prefecture University 1-1 Gakuen-cho Naka-ku Sakai Osaka 599-8531 Japan ; 'Yamada, Noboru' ;AV Core Technology Development Center Panasonic Corporation Japan ; 'Matsunaga, Toshiyuki' ;Materials Science and Analysis Technology Center Panasonic Corporation Japan ; data_(I) _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Sb8 Te3' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 1356.8 _chemical_melting_point ? _space_group_crystal_system trigonal _space_group_ssg_name 'R-3m(00\g)' 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 _cell_length_a 4.3134 _cell_length_b 4.3134 _cell_length_c 5.8658 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 94.51228 _cell_formula_units_Z 1 _cell_measurement_temperature 831 _cell_special_details ? _cell_modulation_dimension 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 _exptl_crystal_type_of_structure mod _exptl_crystal_colour black _exptl_crystal_density_diffrn 23.8306 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1846 _pd_char_colour ? _pd_char_particle_morphology ? _exptl_absorpt_coefficient_mu 18.433 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ? _diffrn_ambient_temperature 831 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4209 _diffrn_radiation_monochromator 'Si 111' _diffrn_measurement_device_type 'Debye-Scherrer camera' _pd_instr_location ? _pd_meas_2theta_range_min 1.200 _pd_meas_2theta_range_max 39.000 _pd_meas_2theta_range_inc 0.01 _pd_meas_number_of_points 3781 _pd_meas_scan_method fixed _pd_meas_special_details ? _refine_special_details ? _refine_ls_R_factor_all 0.0621 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_gt 0.0257 _refine_ls_wR_factor_ref 0.0260 _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_shift/su_max 0.4812 _refine_ls_shift/su_mean 0.0224 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? 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' _computing_data_collection ? _computing_cell_refinement ? _computing_structure_solution ? _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics ? _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _pd_calibration_special_details ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_proc_2theta_range_min 1.2 _pd_proc_2theta_range_max 39 _pd_proc_2theta_range_inc 0.01 _pd_proc_info_data_reduction ? _pd_proc_ls_background_function '36 Legendre polynoms' _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_prof_R_factor 0.0320 _pd_proc_ls_prof_wR_factor 0.0457 _pd_proc_ls_prof_wR_expected 0.0243 _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_ls_special_details ? _pd_proc_wavelength ? _pd_spec_mount_mode transmission _pd_spec_mounting 'sealed quartz capillary tube' _pd_spec_shape cylinder _pd_spec_size_axial 3.0 _pd_spec_size_equat 0.3 _pd_spec_size_thick ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.030 Sat1 '1st-order satellites' 0.067 Sat2 '2nd-order satellites' 0.108 Sat3 '3rd-order satellites' 0.091 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_refinement_flags_posn _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_disorder_assembly _atom_site_disorder_group 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_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_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Sb1x1 Sb1 x 1 Sb1y1 Sb1 y 1 Sb1z1 Sb1 z 1 Te1x1 Te1 x 1 Te1y1 Te1 y 1 Te1z1 Te1 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sb1x1 0 0 Sb1y1 0 0 Sb1z1 0 -0.0427(3) Te1x1 0 0 Te1y1 0 0 Te1z1 0 -0.0327(16) 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_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _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)