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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 # # # ################################################################################ data_I _audit_creation_method 'WinCSD program' _journal_date_recd_electronic 2015-09-01 _journal_date_from_coeditor 2015-10-19 _journal_date_accepted 2015-10-19 _journal_date_printers_first 2015-10-20 _journal_date_proofs_out 2015-10-20 _journal_date_proofs_in 2015-10-21 _journal_coeditor_code KC5025 _journal_paper_doi https://doi.org/10.1107/S2052520615019757 _journal_paper_category FA _journal_techeditor_code B151975 _iucr_compatibility_tag ACTA95 _journal_coden_ASTM ASBSDK _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2015 _journal_volume 71 _journal_issue 06 _journal_page_first 707 _journal_page_last 712 _publ_contact_author_name 'Grin, Yu' _publ_contact_author_address ;Max-Planck Institut fur Chemische Physik fester Stoffe Noethnitzer Str. 40 01187 Dresden Germany ; _publ_contact_author_email grin@cpfs.mpg.de _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;Disorder in the composite crystal structure of the manganese 'disilicide' MnSi~1.73~ from powder X-ray diffraction data ; loop_ _publ_author_name _publ_author_address 'Akselrud, L.' ;Max-Planck Institut fur Chemische Physik fester Stoffe Noethnitzer Str. 40 01187 Dresden Germany ; 'Cardoso Gil, R.' ;Max-Planck Institut fur Chemische Physik fester Stoffe Noethnitzer Str. 40 01187 Dresden Germany ; 'Wagner-Reetz, M.' ;Max-Planck Institut fur Chemische Physik fester Stoffe Noethnitzer Str. 40 01187 Dresden Germany ; 'Grin, Yu.' ;Max-Planck Institut fur Chemische Physik fester Stoffe Noethnitzer Str. 40 01187 Dresden Germany ; _database_code_depnum_ccdc_archive 'CCDC 1432489' _chemical_formula_sum 'Mn2 Si3.5' _space_group_ssg_name 'I 41/a m d(00p)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 3 3/4+x2,3/4-x1,1/4+x3,+x4 4 1/2+x1,-x2,1/2+x3,1/2+x4 5 1/4-x2,3/4-x1,1/4+x3,1/2+x4 6 1/2-x1,-x2,1/2+x3,+x4 7 1/4+x2,1/4+x1,3/4+x3,1/2+x4 8 3/4-x2,1/4+x1,3/4+x3,+x4 9 -x1,-x2,-x3,-x4 10 +x1,-x2,-x3,-1/2-x4 11 -3/4-x2,-3/4+x1,-1/4-x3,-x4 12 -1/2-x1,+x2,-1/2-x3,-1/2-x4 13 -1/4+x2,-3/4+x1,-1/4-x3,-1/2-x4 14 -1/2+x1,+x2,-1/2-x3,-x4 15 -1/4-x2,-1/4-x1,-3/4-x3,-1/2-x4 16 -3/4+x2,-1/4-x1,-3/4-x3,-x4 17 1/2+x1,1/2+x2,1/2+x3,+x4 18 1/2-x1,1/2+x2,1/2+x3,1/2+x4 19 1/4+x2,1/4-x1,3/4+x3,+x4 20 +x1,1/2-x2,+x3,1/2+x4 21 3/4-x2,1/4-x1,3/4+x3,1/2+x4 22 -x1,1/2-x2,+x3,+x4 23 3/4+x2,3/4+x1,1/4+x3,1/2+x4 24 1/4-x2,3/4+x1,1/4+x3,+x4 25 -1/2-x1,-1/2-x2,-1/2-x3,-x4 26 -1/2+x1,-1/2-x2,-1/2-x3,-1/2-x4 27 -1/4-x2,-1/4+x1,-3/4-x3,-x4 28 -x1,-1/2+x2,-x3,-1/2-x4 29 -3/4+x2,-1/4+x1,-3/4-x3,-1/2-x4 30 +x1,-1/2+x2,-x3,-x4 31 -3/4-x2,-3/4-x1,-1/4-x3,-1/2-x4 32 -1/4+x2,-3/4-x1,-1/4-x3,-x4 loop_ _atom_type_symbol _atom_type_description _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mn Mn 4.00 -.587 2.769 International_Tables_Vol_IV_Table_2.3.1 Si Si 7.06 .255 .330 International_Tables_Vol_IV_Table_2.3.1 _space_group_crystal_system tetragonal _cell_length_a 5.5235(3) _cell_length_b 5.5235(3) _cell_length_c 4.3634(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 133.13(2) _cell_formula_units_Z 2 _cell_modulation_dimension 1 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.0 0.0 1.7374 2 0.0 0.0 0.5756 _pd_spec_size_axial 25 _pd_spec_size_equat 25 _pd_spec_size_thick 1 _pd_spec_mounting 'packed powder pellet' _exptl_crystal_type_of_structure comp _exptl_crystal_colour 'Grey metallic' _exptl_crystal_density_diffrn 5.2130 _exptl_crystal_F_000 198.7 _exptl_absorpt_coefficient_mu 89.62 _cell_measurement_temperature 295.0 _diffrn_ambient_temperature 295 _diffrn_source 'sealed X-ray tube' _diffrn_source_voltage 40 _diffrn_source_current 30 _diffrn_source_target Cu _diffrn_source_type 'GE ID-3003' _diffrn_radiation_type 'Cu K\a~1~' _diffrn_measurement_device_type 'Huber Guinier G670' _diffrn_detector 'imaging plate' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.54061 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_theta_max 50.4 _computing_cell_refinement WinCSD _computing_data_reduction WinCSD _computing_structure_solution WinCSD _computing_structure_refinement WinCSD _computing_publication_material 'WinCSD (Akselrud et al, 1993)' _pd_proc_ls_profile_function pseudo-Voit _pd_proc_ls_prof_R_factor 0.1123 _pd_proc_ls_prof_wR_factor 0.0870 _refine_ls_goodness_of_fit_all 1.02 _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 1/sqrt[Y~i~] _refine_ls_number_reflns 52 _refine_ls_shift/su_max 0.032 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_B_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_subsystem_code Mn Mn 0 0.25 0.375 Biso 0.70(6) 4 0.850(4) 1 Si1 Si 0.181(2) 0.379(2) 0.825(3) Biso 0.8(2) 32 0.106(3) 1 Mn1 Mn 0.181(2) 0.379(2) 0.825(3) Biso 0.8(2) 32 0.019(3) 1 Si2 Si 0.25 0 0.75 Biso 0.9(6) 4 0.52(5) 2 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.00000 1.73750 2 0.00000 0.00000 0.57554 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 Si1x1 Si1 x 1 Si1y1 Si1 y 1 Si1z1 Si1 z 1 Si1x2 Si2 x 2 Si1y2 Si2 y 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Si1x1 -0.031(3) -0.009(4) Si1y1 0.001(4) 0.000(4) Si1z1 0.026(5) -0.010(8) Si1x2 -0.091(2) 0.0 Si1y2 0.0 -0.091(2) _pd_meas_scan_method step _pd_meas_2theta_range_min 15.0 _pd_meas_2theta_range_max 100.3 _pd_meas_2theta_range_inc 0.005