Supplementary Material (ESI) for Chemical Science This journal is (c) The Royal Society of Chemistry 2010 data_global #TrackingRef '- BiMnFe2O6.cif' _journal_coden_cambridge 1475 _publ_section_related_literature ? _audit_update_record ; 2009-08-27 # Formatted by publCIF ; #============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name 'Martha Greenblatt' _publ_contact_author_address # Address of author for correspondence ; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, 610 Taylor Road Piscataway,NJ 08854-8087 ; _publ_contact_author_email martha@rutchem.rutgers.edu _publ_contact_author_fax 732-445-5312 _publ_contact_author_phone 732-445-3277 _publ_contact_letter ; ? ; _publ_requested_journal 'Journal of the American Chemical Society ' _publ_requested_coeditor_name ? _publ_requested_category ? # Acta Cryst. C: one of FI/FM/FO/AD # Acta Cryst. E: one of EI/EM/EO/AD #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; BiMnFe2O6: the first complex oxide built up by periodically microtwinned blocks of the hcp MO structure ; _publ_section_title_footnote . # 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 _publ_author_address _publ_author_footnote 'Yang, Tao' ; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, 610 Taylor Road Piscataway,NJ 08854-8087 ; . 'Abakumov, Artem' ; Electron Microscopy for Materials Research(EMAT), University of Antwerp, Groenenborgerlaan 171,B-2020, Antwerp, Belgium ; . 'Hadermann, Joke' ; Electron Microscopy for Materials Research(EMAT), University of Antwerp, Groenenborgerlaan 171,B-2020, Antwerp, Belgium ; . 'Tendeloo, Gustaaf Van' ; ElectronMicroscopy for Materials Research (EMAT), University of Antwerp,Groenenborgerlaan 171, B-2020, Antwerp, Belgium ; . 'Nowik, Israel' ; Racah Institute of Physics, The Hebrew University, Jerusalem, 91904 Israel ; . 'Herber, Rolfe' ; Racah Institute of Physics, The Hebrew University, Jerusalem, 91904 Israel ; . 'Stephens, Peter W.' ; Department of Physics and Astronomy, Stony Brook University, Stony Brook, NY 11794-3800 ; . 'Hemberger, Joachim' ; Institut,Universitat zu Koln, Zulpicher Str. 77, 50937 Koln, Germany ; . 'Ramanujachary, K. V.' ; Department of Chemistryand Physics, Rowan University,Glassborough, NJ ; . 'Lofland, Samuel' ; Department of Chemistryand Physics, Rowan University,Glassborough, NJ ; . 'Croft, Mark' ; Department of Physicsand Astronomy, Rutgers, The State University of New Jersey, 136 FrelinghuysenRoad, Piscataway, NJ 08854 ; . 'Ignatov, A.' ; Materials Science and Engineering Department, Rutgers University,Piscataway, NJ 08854 ; . 'Sun, Junliang' ; Structural Chemistry, Stockholm University, SE-10691 Stockholm, Sweden ; . 'Greenblatt, Martha' ; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, 610 Taylor Road Piscataway,NJ 08854-8087 ; . #============================================================================== # 4. TEXT (For Acta Cryst. C and E, include the text of your paper in the CIF) _publ_section_synopsis . _publ_section_abstract ; (type here to add abstract) ; _publ_section_comment ; (type here to add) ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ; _publ_section_exptl_refinement ; (type here to add refinement details) ; _publ_section_references ; ? ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; Thiswork was supported by the Nature Science Foundation of China. ; #============================================================================== # If more than one structure is reported, sections 5-10 should be completed # per structure. For each data set, replace the '?' in the data_? line below # by a unique identifier. #============================================================================== data_compouind _database_code_depnum_ccdc_archive 'CCDC 790422' _exptl_crystal_F_000 832.0 #Added by publCIF _atom_sites_solution_secondary geom #Added by publCIF _atom_sites_solution_primary direct #Added by publCIF _diffrn_ambient_pressure 101 #Added by publCIF _diffrn_radiation_source 'sealed X-ray tube' #Added by publCIF _cell_measurement_pressure 101 #Added by publCIF _symmetry_space_group_name_hall ? #Added by publCIF _exptl_crystal_density_diffrn 6.947 #Added by publCIF loop_ _audit_conform.dict_name _audit_conform.dict_version _audit_conform.dict_location cif_core.dic . ftp://ftp.iucr.org/pub/cif_core.dic cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_formula_moiety BiMnFe2O6 _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'Bi Fe2 Mn O6' _chemical_formula_weight 471.62 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_length_neutron # include if applicable ? ? ? ? ? ? #============================================================================== # 6. POWDER SPECIMEN AND CRYSTAL DATA _space_group_crystal_system Orthorhombic _space_group_name_H-M_alt Pbcm _space_group_name_Hall '-P 2c 2b' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, -y+1/2, z+1/2' 2 '-x, y+1/2, z' 3 'x, y, -z+1/2' 4 '-x, -y, -z' 5 '-x, y+1/2, -z+1/2' 6 'x, -y+1/2, -z' 7 '-x, -y, z+1/2' 8 'x, y, z' _cell_length_a 5.03590(3) _cell_length_b 7.07342(4) _cell_length_c 12.65425(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 450.757(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _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 irregular # options are 'cylinder' # 'flat_sheet' or 'irregular' _pd_char_particle_morphology ? _pd_char_colour Gray # 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 101 _pd_prep_temperature 1273 # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? # include if applicable _exptl_absorpt_process_details ? # include if applicable _exptl_absorpt_correction_T_min ? # include if applicable _exptl_absorpt_correction_T_max ? # include if applicable #============================================================================== # 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 293 _diffrn_source ? _diffrn_source_target Cu _diffrn_source_type ? _diffrn_radiation_type 'Cu K\a' _diffrn_measurement_device_type 'PANalytical X Pert Pro Alpha-1' _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following six items are used for angular dispersive measurements only. _diffrn_radiation_wavelength 1.540596 _diffrn_radiation_monochromator Ge # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 7779 _pd_meas_2theta_range_min 10.007 _pd_meas_2theta_range_max 119.987 _pd_meas_2theta_range_inc 0.013 # 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 ? #============================================================================== # 8. REFINEMENT DATA # 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 Pseudo-Voigt _pd_proc_ls_background_function '6 Legendre polynoms' _pd_proc_ls_pref_orient_corr ; ? ; _pd_proc_ls_prof_R_factor 0.024 _pd_proc_ls_prof_wR_factor 0.032 _pd_proc_ls_prof_wR_expected 0.0125 _refine_ls_R_I_factor ? _refine_ls_R_Fsqd_factor ? _refine_ls_R_factor_all ? _refine_special_details ; ? ; _refine_ls_matrix_type ? _refine_ls_weighting_scheme ? # options are 'sigma' (based on measured su's) # or 'calc' (calculated weights) _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_parameters 46 _refine_ls_number_restraints 0 _refine_ls_number_constraints 4 # The following item is the same as CHI, the square root of 'CHI squared' _refine_ls_goodness_of_fit_all ? _refine_ls_restrained_S_all ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min ? _pd_proc_2theta_range_max ? _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? # Each refinement must be accompanied by a listing of the powder data # in CIF format. Each listing should be sent as a separate file consisting # of one data block containing a single powder profile. The value of # _pd_block_diffractogram_id is used to associate each refinement with # its corresponding powder profile, since it must match the value # of _pd_block_id in the file containing the powder data. A template # for supplying powder data in CIF format is available by ftp at # ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given # at ftp://ftp.iucr.org/pub/rietdataxmpl.cif. _pd_block_diffractogram_id ? # 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_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? #============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_U_iso_or_equiv Bi Bi 0.9705(1) 0.3695(1) 0.25 1 4 d 0.0063(2) Mn1 Mn 0.4891(3) 0.3403(2) 0.60356(7) 0.3 8 e 0.0078(3) Fe1 Fe 0.4891(3) 0.3403(2) 0.60356(7) 0.7 8 e 0.0078(3) Mn2 Mn 0 0.5 0.5 0.4 4 a 0.0032(5) Fe2 Fe 0 0.5 0.5 0.6 4 a 0.0032(5) O1 O 0.1628(4) 0.9371(3) 0.6366(2) 1 8 e 0.0063(5) O2 O 0.6640(4) 0.0924(4) 0.5765(2) 1 8 e 0.0094(5) O3 O 0.7913(6) 0.75 0.5 1 4 c 0.0086(7) O4 O 0.3450(7) 0.1977(4) 0.25 1 4 d 0.0068(7) # 10. MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? . . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #============================================================================== # Additional structures (sections 5-10 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 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./