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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_Bi2px loop_ _publ_author_name 'Perez, O.' 'Leligny, H.' 'Grebille, D.' 'Labbe, Ph.' 'Groult, D.' 'Raveau, B.' _publ_section_title ;X-ray investigation of the incommensurate modulated structure of Bi~2+x~Sr~3-x~Fe~2~O~9+\d~ ; _journal_name_full 'J. Phys.:Condens. Matter' _journal_volume 7 _journal_year 1995 _journal_page_first 10003 _journal_page_last 10014 _journal_paper_doi https://doi.org/10.1088/0953-8984/7/50/030 _cell_length_a 5.488(1) _cell_length_b 5.475(1) _cell_length_c 31.509(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 946.7(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 7.141 _exptl_absorpt_coefficient_mu 65.183 _cell_measurement_temperature 293 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'N:F m m m:1 -1 s' _space_group_ssg_name Xmmm(0\b0)00s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,x3,x4 3 x1,x2,-x3,1/2+x4 4 -x1,x2,-x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 x1,-x2,-x3,-x4 7 -x1,-x2,x3,1/2-x4 8 x1,-x2,x3,1/2-x4 9 x1,1/2+x2,1/2+x3,1/2+x4 10 -x1,1/2+x2,1/2+x3,1/2+x4 11 x1,1/2+x2,1/2-x3,x4 12 -x1,1/2+x2,1/2-x3,x4 13 -x1,1/2-x2,1/2-x3,1/2-x4 14 x1,1/2-x2,1/2-x3,1/2-x4 15 -x1,1/2-x2,1/2+x3,-x4 16 x1,1/2-x2,1/2+x3,-x4 17 1/2+x1,x2,1/2+x3,1/2+x4 18 1/2-x1,x2,1/2+x3,1/2+x4 19 1/2+x1,x2,1/2-x3,x4 20 1/2-x1,x2,1/2-x3,x4 21 1/2-x1,-x2,1/2-x3,1/2-x4 22 1/2+x1,-x2,1/2-x3,1/2-x4 23 1/2-x1,-x2,1/2+x3,-x4 24 1/2+x1,-x2,1/2+x3,-x4 25 1/2+x1,1/2+x2,x3,x4 26 1/2-x1,1/2+x2,x3,x4 27 1/2+x1,1/2+x2,-x3,1/2+x4 28 1/2-x1,1/2+x2,-x3,1/2+x4 29 1/2-x1,1/2-x2,-x3,-x4 30 1/2+x1,1/2-x2,-x3,-x4 31 1/2-x1,1/2-x2,x3,1/2-x4 32 1/2+x1,1/2-x2,x3,1/2-x4 _space_group_name_H-M_alt 'F m m m' _chemical_formula_sum 'Bi2.409 Fe2 O11 Sr2.591' _chemical_formula_weight 1018.1 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 293 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; Bi/Sr1 not reported in published data. WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; loop_ _atom_type_symbol Bi Sr Fe O loop_ _atom_site_description _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type . Bi Bi 16 0.5 0.0221(6) 0 0.2028(0) ? Uani 'Sr on Sr sites' Sr1 Sr 8 0.7955(120) 0.5 0 0.1176(1) ? Uani 'Bi on Sr sites' Bi/Sr1 Bi 8 0.2045(120) 0.5 0 0.1176(1) ? Uani . Sr2 Sr 4 1 0.5 0 0 ? Uani . Fe Fe 8 1 0 0 0.0607(2) ? Uani . O1 O 16 1 0.25 0.25 0.668(6) 0.0171(1) Uiso . O3 O 8 1 0 0 0.1389(10) 0.025(4) Uiso . O4 O 4 1 0 0 0 0.0277(5) Uiso . O5 O 16 1 0.6917(101) 0 0.01973(11) 0.070(3) Uiso _refine_ls_mod_func_description ; Displacive modulation:Fourier series. Up to 2nd-order harmonics. Occupational modulation:Fourier series. Up to 2nd-order harmonics. Modulation of temperature factors:Fourier series. Up to 2nd-order harmonics. ; _refine_ls_F_calc_details 'Gaussian integration' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.212(1) 0 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 0.212 0 2 0 0.414 0 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 Biy1 Bi y 1 Biy2 Bi y 2 Biz1 Bi z 1 Biz2 Bi z 2 Sr1y1 Sr1 y 1 Sr1y2 Sr1 y 2 Sr1z1 Sr1 z 1 Sr1z2 Sr1 z 2 Bi/Sr1y1 Bi/Sr1 y 1 Bi/Sr1y2 Bi/Sr1 y 2 Bi/Sr1z1 Bi/Sr1 z 1 Bi/Sr1z2 Bi/Sr1 z 2 Sr2y2 Sr2 y 2 Sr2z1 Sr2 z 1 Fey1 Fe y 1 Fey2 Fe y 2 Fez1 Fe z 1 Fez2 Fe z 2 O1y1 O1 y 1 O1y2 O1 y 2 O1z1 O1 z 1 O1z2 O1 z 2 O3y1 O3 y 1 O3y2 O3 y 2 O3z1 O3 z 1 O3z2 O3 z 2 O4z1 O4 z 1 O5x1 O5 x 1 O5x2 O5 x 2 O5y1 O5 y 1 O5y2 O5 y 2 O5z1 O5 z 1 O5z2 O5 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Biy1 0.0764(5) 0 Biy2 0 -0.0105(7) Biz1 0 -0.0045(0) Biz2 -0.0006(1) 0 Sr1y1 0.0383(10) 0 Sr1y2 0 0.0013(13) Sr1z1 0 -0.0098(2) Sr1z2 -0.0022(2) 0 Bi/Sr1y1 0.0383(10) 0 Bi/Sr1y2 0 0.0013(13) Bi/Sr1z1 0 -0.0098(2) Bi/Sr1z2 -0.0022(2) 0 Sr2y2 0 -0.0005(19) Sr2z1 0 -0.0121(3) Fey1 0.0176(19) 0 Fey2 0 0.0026(24) Fez1 0 -0.0134(3) Fez2 -0.0008 0 O1y1 0.0154(60) 0 O1y2 0 0.0000(71) O1z1 0 -0.0101(9) O1z2 -0.0035(13) 0 O3y1 0.0815(116) 0 O3y2 0 -0.0455(139) O3z1 0 -0.0027(15) O3z2 0.0023(25) 0 O4z1 0 -0.0079(20) O5x1 0 -0.0772(171) O5x2 0.0218(173) 0 O5y1 0.2791(133) 0 O5y2 0 -0.0994(120) O5z1 0 0.0021(18) O5z2 0.0026(21) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Sr1o1 Sr1 1 Sr1o2 Sr1 2 Bi/Sr1o1 Bi/Sr1 1 Bi/Sr1o2 Bi/Sr1 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Sr1o1 0 -0.0433(154) Sr1o2 -0.0788(224) 0 Bi/Sr1o1 0 0.0433(154) Bi/Sr1o2 0.0788(224) 0 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi Bi 0.0160(12) 0.0194(14) 0.010059 0 -0.0018(9) 0 Sr1 Sr 0.016174 0.0049(11) 0.040237 0 0 0 Bi/Sr1 Bi 0.016174 0.0049(11) 0.040237 0 0 0 Sr2 Sr 0.0198(12) 0.0046(14) 0.025148 0 0 0 Fe Fe 0.0122(14) 0.0076(12) 0.010059 0 0 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id BiU111 Bi U11 1 BiU221 Bi U22 1 BiU331 Bi U33 1 BiU121 Bi U12 1 BiU131 Bi U13 1 BiU231 Bi U23 1 BiU112 Bi U11 2 BiU222 Bi U22 2 BiU332 Bi U33 2 BiU122 Bi U12 2 BiU132 Bi U13 2 BiU232 Bi U23 2 Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 Sr1U112 Sr1 U11 2 Sr1U222 Sr1 U22 2 Sr1U332 Sr1 U33 2 Sr1U122 Sr1 U12 2 Sr1U132 Sr1 U13 2 Sr1U232 Sr1 U23 2 Bi/Sr1U111 Bi/Sr1 U11 1 Bi/Sr1U221 Bi/Sr1 U22 1 Bi/Sr1U331 Bi/Sr1 U33 1 Bi/Sr1U121 Bi/Sr1 U12 1 Bi/Sr1U131 Bi/Sr1 U13 1 Bi/Sr1U231 Bi/Sr1 U23 1 Bi/Sr1U112 Bi/Sr1 U11 2 Bi/Sr1U222 Bi/Sr1 U22 2 Bi/Sr1U332 Bi/Sr1 U33 2 Bi/Sr1U122 Bi/Sr1 U12 2 Bi/Sr1U132 Bi/Sr1 U13 2 Bi/Sr1U232 Bi/Sr1 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin BiU111 0 -0.002(3) BiU221 0 -0.016(2) BiU331 0 -0.00503 BiU121 0.006(3) 0 BiU131 0 0.006(3) BiU231 -0.0017(9) 0 BiU112 -0.004(5) 0 BiU222 -0.007(3) 0 BiU332 -0.00503 0 BiU122 0 -0.002(4) BiU132 -0.003(4) 0 BiU232 0 0.0017(9) Sr1U111 0 0.0006(17) Sr1U221 0 0.0009(15) Sr1U331 0 -0.015089 Sr1U121 0 0 Sr1U131 0 0 Sr1U231 0.0044(9) 0 Sr1U112 0.001(4) 0 Sr1U222 0.0017(17) 0 Sr1U332 -0.010059 0 Sr1U122 0 0 Sr1U132 0 0 Sr1U232 0 0.0000(9) Bi/Sr1U111 0 0.0006(17) Bi/Sr1U221 0 0.0009(15) Bi/Sr1U331 0 -0.015089 Bi/Sr1U121 0 0 Bi/Sr1U131 0 0 Bi/Sr1U231 0.0044(9) 0 Bi/Sr1U112 0.001(4) 0 Bi/Sr1U222 0.0017(17) 0 Bi/Sr1U332 -0.010059 0 Bi/Sr1U122 0 0 Bi/Sr1U132 0 0 Bi/Sr1U232 0 0.0000(9) _reflns_number_gt 632 _refine_ls_R_factor_gt 0.068 _refine_ls_wR_factor_all 0.083 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 187 0.064 0.088 Sat1 '1st-order satellites' 320 0.063 0.070 Sat2 '2nd-order satellites' 125 0.096 0.096