# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 #TrackingRef '- 12K.cif' #======================================================================= _audit_creation_method 'Jana2006 Version : 25/07/2011' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _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_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name 'Gourdon Olivier' _publ_contact_author_address ; ? ; _publ_contact_author_email gourdonoa@ornl.gov _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_footnote _publ_author_address # name ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. # enable this reference if Diamond ver. 2 was used for visualization #Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR, Bonn, Germany. # enable this reference if Diamond ver. 3 was used for visualization #Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. # enable this reference if SIR97 was used for solving of the structure #Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., #Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). #SIR97. A Package for Crystal Structure Solution by Direct Methods #and Refinement, Bari, Rome, Italy. # use this reference if SIR2002 was used for solving of the structure #Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C., #Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103 # enable this reference if bond valences were calculated #Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. # enable this reference if Xshape wase used for crystal shape refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. # enable this reference if Flack coefficient was refined #Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; _publ_author_name 'Olivier Gourdon' #======================================================================= data_I _database_code_depnum_ccdc_archive 'CCDC 862330' #TrackingRef '- 12K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name C21/m1(\a\b0)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,x2,-x3+1/2,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 _cell_length_a 6.8943(3) _cell_length_b 11.9131(5) _cell_length_c 4.80742(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.268(3) _cell_volume 394.84(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0182 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2342 _pd_meas_2theta_range_min 7.013 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0374 _pd_proc_ls_prof_wR_factor 0.0411 _pd_proc_ls_prof_wR_expected 0.0069 _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.1572 _refine_ls_shift/su_mean 0.0167 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.013 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.0003(7) 0.3326(7) -0.0055(7) Uiso 0.00142(15) 8 1 d . . . Mn2 Mn 0.2634(14) 0.5003(7) 0.25 Uiso 0.0029(13) 4 1 d . . . Mn3 Mn 0.6175(15) 0.6169(5) 0.25 Uiso 0.0018(3) 4 1 d . . . Mn4 Mn 0.6181(11) -0.6188(8) 0.25 Uiso 0.0014(12) 4 1 d . . . Si1 Si 0.0992(15) 0.5005(7) -0.25 Uiso 0.0017(11) 4 1 d . . . Si2 Si -0.3002(15) 0.3001(9) -0.25 Uiso 0.0034(12) 4 1 d . . . Si3 Si -0.3003(18) -0.2999(6) 0.75 Uiso 0.0027(3) 4 1 d . . . #======================================================================= data_Ia _database_code_depnum_ccdc_archive 'CCDC 862331' #TrackingRef '- 30K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name C21/m1(\a\b0)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,x2,-x3+1/2,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 _cell_length_a 6.8939(3) _cell_length_b 11.9135(5) _cell_length_c 4.80731(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.262(3) _cell_volume 394.83(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0183 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2343 _pd_meas_2theta_range_min 7.006 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0374 _pd_proc_ls_prof_wR_factor 0.0415 _pd_proc_ls_prof_wR_expected 0.0069 _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0483 _refine_ls_shift/su_mean 0.0080 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.006 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.0000(6) 0.3322(6) -0.0049(8) Uiso 0.00139(16) 8 1 d . . . Mn2 Mn 0.2633(14) 0.5002(7) 0.25 Uiso 0.0026(13) 4 1 d . . . Mn3 Mn 0.6172(15) 0.6169(5) 0.25 Uiso 0.0018(3) 4 1 d . . . Mn4 Mn 0.6182(12) -0.6188(8) 0.25 Uiso 0.0015(11) 4 1 d . . . Si1 Si 0.0990(14) 0.5004(7) -0.25 Uiso 0.0016(10) 4 1 d . . . Si2 Si -0.3001(14) 0.3004(8) -0.25 Uiso 0.0035(11) 4 1 d . . . Si3 Si -0.3000(18) -0.2999(6) 0.75 Uiso 0.0025(3) 4 1 d . . . #======================================================================= data_Id _database_code_depnum_ccdc_archive 'CCDC 862332' #TrackingRef '- 50K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name C21/m1(\a\b0)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,x2,-x3+1/2,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 _cell_length_a 6.8929(3) _cell_length_b 11.9152(5) _cell_length_c 4.80610(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.222(3) _cell_volume 394.72(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0191 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2343 _pd_meas_2theta_range_min 7.006 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0372 _pd_proc_ls_prof_wR_factor 0.0400 _pd_proc_ls_prof_wR_expected 0.0069 _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0421 _refine_ls_shift/su_mean 0.0065 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.006 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn -0.0008(4) 0.3314(3) -0.0054(7) Uiso 0.00125(15) 8 1 d . . . Mn2 Mn 0.2639(13) 0.5000(7) 0.25 Uiso 0.0026(11) 4 1 d . . . Mn3 Mn 0.6173(15) 0.6170(5) 0.25 Uiso 0.0020(3) 4 1 d . . . Mn4 Mn 0.6184(12) -0.6187(7) 0.25 Uiso 0.0016(10) 4 1 d . . . Si1 Si 0.0987(14) 0.5001(7) -0.25 Uiso 0.0025(10) 4 1 d . . . Si2 Si -0.3001(14) 0.3006(7) -0.25 Uiso 0.0028(10) 4 1 d . . . Si3 Si -0.2999(17) -0.3000(6) 0.75 Uiso 0.0024(3) 4 1 d . . . #======================================================================= data_Ic _database_code_depnum_ccdc_archive 'CCDC 862333' #TrackingRef '- 50K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name C21/m1(\a\b0)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,x2,-x3+1/2,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 _cell_length_a 6.8929(3) _cell_length_b 11.9152(5) _cell_length_c 4.80610(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.222(3) _cell_volume 394.72(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0191 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2343 _pd_meas_2theta_range_min 7.006 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0372 _pd_proc_ls_prof_wR_factor 0.0400 _pd_proc_ls_prof_wR_expected 0.0069 _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0421 _refine_ls_shift/su_mean 0.0065 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.006 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn -0.0008(4) 0.3314(3) -0.0054(7) Uiso 0.00125(15) 8 1 d . . . Mn2 Mn 0.2639(13) 0.5000(7) 0.25 Uiso 0.0026(11) 4 1 d . . . Mn3 Mn 0.6173(15) 0.6170(5) 0.25 Uiso 0.0020(3) 4 1 d . . . Mn4 Mn 0.6184(12) -0.6187(7) 0.25 Uiso 0.0016(10) 4 1 d . . . Si1 Si 0.0987(14) 0.5001(7) -0.25 Uiso 0.0025(10) 4 1 d . . . Si2 Si -0.3001(14) 0.3006(7) -0.25 Uiso 0.0028(10) 4 1 d . . . Si3 Si -0.2999(17) -0.3000(6) 0.75 Uiso 0.0024(3) 4 1 d . . . #======================================================================= data_Ie _database_code_depnum_ccdc_archive 'CCDC 862334' #TrackingRef '- 60K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name C21/m1(\a\b0)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,x2,-x3+1/2,x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 _cell_length_a 6.8924(3) _cell_length_b 11.9164(5) _cell_length_c 4.80483(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.200(3) _cell_volume 394.63(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0198 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2343 _pd_meas_2theta_range_min 7.006 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0362 _pd_proc_ls_prof_wR_factor 0.0383 _pd_proc_ls_prof_wR_expected 0.0070 _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0481 _refine_ls_shift/su_mean 0.0020 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.006 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn -0.0004(5) 0.3318(4) -0.0056(7) Uiso 0.00141(15) 8 1 d . . . Mn2 Mn 0.2636(15) 0.5003(7) 0.25 Uiso 0.0026(13) 4 1 d . . . Mn3 Mn 0.6172(16) 0.6170(5) 0.25 Uiso 0.0018(3) 4 1 d . . . Mn4 Mn 0.6181(12) -0.6185(8) 0.25 Uiso 0.0017(12) 4 1 d . . . Si1 Si 0.0989(17) 0.5002(8) -0.25 Uiso 0.0023(11) 4 1 d . . . Si2 Si -0.2999(17) 0.3004(9) -0.25 Uiso 0.0030(12) 4 1 d . . . Si3 Si -0.299(2) -0.3000(7) 0.75 Uiso 0.0024(3) 4 1 d . . . #======================================================================= data_If _database_code_depnum_ccdc_archive 'CCDC 862335' #TrackingRef '- 70K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _space_group_ssg_name Ccmm1(0\b0)00ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,x2,-x3,x4+1/2 4 x1,-x2,-x3+1/2,-x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3+1/2,x4+1/2 7 x1,-x2,x3,-x4+1/2 8 -x1,x2,x3+1/2,x4 9 x1+1/2,x2+1/2,x3,x4 10 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 11 -x1+1/2,x2+1/2,-x3,x4+1/2 12 x1+1/2,-x2+1/2,-x3+1/2,-x4 13 -x1+1/2,-x2+1/2,-x3,-x4 14 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 15 x1+1/2,-x2+1/2,x3,-x4+1/2 16 -x1+1/2,x2+1/2,x3+1/2,x4 _cell_length_a 6.90396(6) _cell_length_b 11.89561(11) _cell_length_c 4.79590(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 393.873(6) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2343 _pd_meas_2theta_range_min 7.006 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0331 _pd_proc_ls_prof_wR_factor 0.0336 _pd_proc_ls_prof_wR_expected 0.0069 _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0320 _refine_ls_shift/su_mean 0.0022 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.006 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0 0.33249(11) 0 Uiso 0.00179(10) 8 1 d . . . Mn21 Mn 0.2621(2) 0.5 0.25 Uiso 0.0020(2) 4 1 d . . . Mn22 Mn 0.61710(16) 0.61721(9) 0.25 Uiso 0.00225(14) 8 1 d . . . Si1 Si 0.0991(2) 0.5 -0.25 Uiso 0.0028(2) 4 1 d . . . Si2 Si -0.29924(15) 0.30019(8) -0.25 Uiso 0.00252(12) 8 1 d . . . #======================================================================= data_Ig _database_code_depnum_ccdc_archive 'CCDC 862336' #TrackingRef '- 80K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _space_group_ssg_name Ccmm1(0\b0)00ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,x2,-x3,x4+1/2 4 x1,-x2,-x3+1/2,-x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3+1/2,x4+1/2 7 x1,-x2,x3,-x4+1/2 8 -x1,x2,x3+1/2,x4 9 x1+1/2,x2+1/2,x3,x4 10 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 11 -x1+1/2,x2+1/2,-x3,x4+1/2 12 x1+1/2,-x2+1/2,-x3+1/2,-x4 13 -x1+1/2,-x2+1/2,-x3,-x4 14 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 15 x1+1/2,-x2+1/2,x3,-x4+1/2 16 -x1+1/2,x2+1/2,x3+1/2,x4 _cell_length_a 6.90198(6) _cell_length_b 11.90062(11) _cell_length_c 4.79640(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 393.966(6) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0249 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2343 _pd_meas_2theta_range_min 7.006 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor 0.0326 _pd_proc_ls_prof_wR_factor 0.0335 _pd_proc_ls_prof_wR_expected 0.0069 _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters 51 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0457 _refine_ls_shift/su_mean 0.0060 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.006 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0 0.33255(11) 0 Uiso 0.00175(10) 8 1 d . . . Mn21 Mn 0.2627(2) 0.5 0.25 Uiso 0.0021(2) 4 1 d . . . Mn22 Mn 0.61700(17) 0.61727(9) 0.25 Uiso 0.00217(14) 8 1 d . . . Si1 Si 0.0991(2) 0.5 -0.25 Uiso 0.0027(2) 4 1 d . . . Si2 Si -0.29937(16) 0.30010(9) -0.25 Uiso 0.00266(13) 8 1 d . . . #======================================================================= data_Ih _database_code_depnum_ccdc_archive 'CCDC 862337' #TrackingRef '- 90K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Mn5 Si3' _chemical_formula_weight 358.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _space_group_ssg_name Ccmm1(0\b0)00ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3+1/2,-x4+1/2 3 -x1,x2,-x3,x4+1/2 4 x1,-x2,-x3+1/2,-x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3+1/2,x4+1/2 7 x1,-x2,x3,-x4+1/2 8 -x1,x2,x3+1/2,x4 9 x1+1/2,x2+1/2,x3,x4 10 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 11 -x1+1/2,x2+1/2,-x3,x4+1/2 12 x1+1/2,-x2+1/2,-x3+1/2,-x4 13 -x1+1/2,-x2+1/2,-x3,-x4 14 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 15 x1+1/2,-x2+1/2,x3,-x4+1/2 16 -x1+1/2,x2+1/2,x3+1/2,x4 _cell_length_a 6.89900(7) _cell_length_b 11.90799(11) _cell_length_c 4.79730(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 394.114(6) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 1.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0 _cell_formula_units_Z 2 _cell_measurement_temperature 90 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 3.0238 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 668 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 0 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 90 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type neutron _diffrn_radiation_wavelength -1 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 2343 _pd_meas_2theta_range_min 7.006 _pd_meas_2theta_range_max 72.793 _pd_meas_2theta_range_inc ? #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function Gaussian _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr none _pd_proc_ls_prof_R_factor ? _pd_proc_ls_prof_wR_factor ? _pd_proc_ls_prof_wR_expected ? _refine_special_details ; ? ; _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_ref ? _refine_ls_number_parameters ? _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max ? _refine_ls_shift/su_mean ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _pd_proc_2theta_range_min 7.006 _pd_proc_2theta_range_max 72.793 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Mn -3.730 International_Tables_Vol_C Si 4.149 International_Tables_Vol_C _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_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0 0.33275(13) 0 Uiso 0.00182(10) 8 1 d . . . Mn21 Mn 0.2630(3) 0.5 0.25 Uiso 0.0023(2) 4 1 d . . . Mn22 Mn 0.6172(2) 0.61746(11) 0.25 Uiso 0.00238(15) 8 1 d . . . Si1 Si 0.0989(3) 0.5 -0.25 Uiso 0.0028(2) 4 1 d . . . Si2 Si -0.29944(19) 0.30012(10) -0.25 Uiso 0.00269(14) 8 1 d . . .