############################################################################## ### FullProf-generated CIF output file (version: May 2011) ### ### Template of CIF submission form for structure report ### ############################################################################## # This file has been generated using FullProf.2k taking one example of # structure report provided by Acta Cryst. It is given as a 'template' with # filled structural items. Many other items are left unfilled and it is the # responsibility of the user to properly fill or suppress them. In principle # all question marks '?' should be replaced by the appropriate text or # numerical value depending on the kind of CIF item. # See the document: cif_core.dic (URL: http://www.iucr.org) for details. # Please notify any error or suggestion to: # Juan Rodriguez-Carvajal (jrc@ill.eu) # Improvements will be progressively added as needed. #============================================================================= data_global #============================================================================= # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Izabela Sosnowska' _publ_contact_author_address ? _publ_contact_author_email izabela@fuw.edu.pl _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ? _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name 'Izabela, Sosnowska' 'Masaki, Azuma' 'Radoslaw, PRZENIOSLO' 'Dariusz, WARDECKI' 'Wei-tin, CHEN' 'Kengo, OKA' 'Yuichi, SHIMAKAWA' _publ_section_title ; Crystal and magnetic structure in Co substituted BiFeO3 ; #============================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= #============================================================================= # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_BiFeO3_10K #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common 'bismuth ferrite' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Bi Fe O3' _chemical_formula_weight ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source BI 0.85320 V.F._Sears_Neutron_News_3_26_(1992) FE 0.94500 V.F._Sears_Neutron_News_3_26_(1992) O 0.58030 V.F._Sears_Neutron_News_3_26_(1992) #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'R 3 c' _symmetry_space_group_name_Hall 'R 3 -2"c' loop_ _symmetry_equiv_pos_as_xyz #<--must include 'x,y,z' 'x,y,z' '-y,x-y,z' '-x+y,-x,z' '-y,-x,z+1/2' '-x+y,y,z+1/2' 'x,x-y,z+1/2' 'x+2/3,y+1/3,z+1/3' '-y+2/3,x-y+1/3,z+1/3' '-x+y+2/3,-x+1/3,z+1/3' '-y+2/3,-x+1/3,z+5/6' '-x+y+2/3,y+1/3,z+5/6' 'x+2/3,x-y+1/3,z+5/6' 'x+1/3,y+2/3,z+2/3' '-y+1/3,x-y+2/3,z+2/3' '-x+y+1/3,-x+2/3,z+2/3' '-y+1/3,-x+2/3,z+1/6' '-x+y+1/3,y+2/3,z+1/6' 'x+1/3,x-y+2/3,z+1/6' _cell_length_a 5.57174(2) _cell_length_b 5.57174(2) _cell_length_c 13.83512(4) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_volume 371.959(14) _cell_formula_units_Z 6 _cell_measurement_temperature 10 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 10 _diffrn_source 'spallation source' _diffrn_source_target ? # Put here the type of target _diffrn_radiation_type 'TOF Neutron Diffraction' _diffrn_source_type 'HRPD at ISIS' _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 13671 _pd_meas_2theta_range_min 31367.02734 _pd_meas_2theta_range_max 125012.46094 _pd_meas_2theta_range_inc 6.851413 # The following three items are used for time-of-flight measurements only. _pd_instr_dist_src/spec ? _pd_instr_dist_spec/detc ? _pd_meas_2theta_fixed 168.3300 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 3.8540 _pd_proc_ls_prof_wR_factor 4.8624 _pd_proc_ls_prof_wR_expected 3.4869 # The following profile R-factors are CORRECTED for background # The sum is extended to all non-excluded points. # These items are not in the current CIF standard, but are defined above _pd_proc_ls_prof_cR_factor 13.3634 _pd_proc_ls_prof_cwR_factor 11.3604 _pd_proc_ls_prof_cwR_expected 8.1467 # The following items are not in the CIF standard, but are defined above _pd_proc_ls_prof_chi2 1.9446 _pd_proc_ls_prof_echi2 2.1260 # Items related to LS refinement _refine_ls_R_I_factor 5.7481 _refine_ls_number_reflns 262 _refine_ls_number_parameters 25 _refine_ls_number_restraints 0 _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution ? _computing_structure_refinement FULLPROF _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type # Not in version 2.0.1 _atom_site_type_symbol Bi 0.00000 0.00000 0.00000 0.00112(17) 1.00000 Uiso BI Fe 0.00000 0.00000 0.2205(1) 0.00163(18) 1.00000 Uiso FE O 0.4458(1) 0.0186(1) 0.9516(1) 0.00332(11) 1.00000 Uiso O # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 Bi(1) Fe(1) 3.0501(10) . Bi(1) Fe(1) 3.3018(11) 10_454 Bi(1) Fe(1) 3.5758(8) 13_444 Bi(1) Fe(1) 3.8675(8) 13_544 Bi(1) O(1) 2.5240(5) 3_554 Bi(1) O(1) 3.2117(10) 3_664 Bi(1) O(1) 3.4441(11) 12_453 Bi(1) O(1) 2.2603(14) 16_544 Fe(1) O(1) 1.9507(12) 7_454 Fe(1) O(1) 2.1047(13) . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Fe(1) O(1) Fe(1) 154.79(21) yes 10_555 13_545 O(1) Fe(1) O(1) 164.97(24) yes 8_444 18_554 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./