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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_comp1012814988 _publ_section_title ;A five-dimensional structure investigation of the misfit layer compound [Bi~0.87~SrO~2~]~2~[CoO~2~]~1.82~ ; _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 56 _journal_year 2000 _journal_page_first 173 _journal_page_last 182 _journal_paper_doi https://doi.org/10.1107/S0108768199012586 _publ_contact_author_name 'Leligny, H.' _publ_contact_author_address ;Laboratoire CRISMAT (UMR CNRS 6508) ISMRA 6 Bd du Mar\'echal Juin 14050 Caen France ; _publ_contact_author_email h.leligny@crismat.ismra.fr loop_ _publ_author_name _publ_author_address 'Leligny, H.' ;Laboratoire CRISMAT (UMR CNRS 6508) ISMRA 6 Bd du Mar\'echal Juin 14050 Caen France ; 'Grebille, D.' ;Laboratoire CRISMAT (UMR CNRS 6508) ISMRA 6 Bd du Mar\'echal Juin 14050 Caen France ; 'Perez, O.' ;Laboratoire CRISMAT (UMR CNRS 6508) ISMRA 6 Bd du Mar\'echal Juin 14050 Caen France ; 'Masset, A.C.' ;Laboratoire CRISMAT (UMR CNRS 6508) ISMRA 6 Bd du Mar\'echal Juin 14050 Caen France ; 'Hervieu, M.' ;Laboratoire CRISMAT (UMR CNRS 6508) ISMRA 6 Bd du Mar\'echal Juin 14050 Caen France ; 'Raveau, B.' ;Laboratoire CRISMAT (UMR CNRS 6508) ISMRA 6 Bd du Mar\'echal Juin 14050 Caen France ; _chemical_formula_sum 'Bi1.74 Sr2 Co1.82 O7.64' _cell_subsystems_number 2 _cell_modulation_dimension 2 _cell_length_a 4.905(2) _cell_length_b 5.112(1) _cell_length_c 29.857(5) _cell_angle_gamma 90 _cell_angle_beta 93.45(2) _cell_angle_alpha 90 _cell_volume ? _cell_formula_units_Z 4 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.293(2) 0 0.915(9) 2 0. 1.8204(5) 0 loop_ _cell_subsystem_code _cell_subsystem_description _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_1_5 _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_2_5 _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_3_5 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 _cell_subsystem_matrix_W_4_5 _cell_subsystem_matrix_W_5_1 _cell_subsystem_matrix_W_5_2 _cell_subsystem_matrix_W_5_3 _cell_subsystem_matrix_W_5_4 _cell_subsystem_matrix_W_5_5 1 'subsystem 1: [BiO] and [SrO] layers' 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 2 'subsystem 2: [CoO2] layers' 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 _exptl_crystal_type_of_structure comp _diffrn_ambient_temperature 294 _diffrn_source x-ray _diffrn_reflns_satellite_order_max 2 _space_group_ssg_name 'I2/a (\a 0 \g, 0 \m 0) pmm' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1,x2+1/2,-x3+1/2,-x4,x5 3 -x1,-x2,-x3,-x4,-x5 4 x1,-x2+1/2,x3+1/2,x4,-x5 5 x1+1/2,x2+1/2,x3+1/2,x4,x5 6 -x1+1/2,x2,-x3,-x4,x5 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4,-x5 8 x1+1/2,-x2,x3,x4,-x5 loop_ _diffrn_reflns_class_code _diffrn_reflns_class_description _diffrn_reflns_class_number _diffrn_reflns_class_av_R_eq HKL00 'Main reflections of subsystem 1' 6515 0.0229 HKLM0 'Satellites of subsystem 1' 12196 ? H0L0N 'Main reflections of subsystem 1' 3409 0.0278 H0L00 'Common reflections' ? ? HKL10 'First order satellites of subsystem 1' ? ? HKL20 'Second order satellites of subsystem 1' ? ? HkL00 'Main reflections of subsystem 1, k not 0' ? ? HKLMN 'All reflections' ? ? loop_ _reflns_class_code _reflns_class_number_total _reflns_class_R_factor_gt HKLMN 2170 0.0404 HkL00 878 0.0339 H0L00 156 0.0292 HKL10 803 0.0426 HKL20 100 0.1088 H0L0N 271 0.0817 loop_ _atom_type_symbol Bi Sr Co O loop_ _atom_site_label _atom_site_subsystem_code _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 1 0.868(2) 0.0197(3) 0.2638(1) 0.05357(3) 0.0158(1) Uani Sr 1 1 0.0555(1) -0.2514(1) 0.14851(2) 0.0116(1) Uani O1 1 1 0.0456(7) 0.2337(7) 0.1227(1) 0.0141(6) Uiso O2 1 1 0.017(2) 0.6773(7) 0.0576(2) 0.026(1) Uiso Co 2 1 0 0.25 0.25 0.0062(2) Uani O3 2 1 -0.1787(5) 0.75 0.21651(7) 0.0084(5) Uiso loop_ _atom_site_aniso_label _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 0.0210(2) 0.0167(2) 0.0096(1) 0 0.0007(2) 0.0006(3) Sr 0.0093(2) 0.0146(2) 0.0109(2) 0 0.0014(2) 0 Co 0.0008(3) 0.0075(6) 0.0102(3) 0 0.0005(2) 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 0.293 0 0.915 2 0.586 0 1.830 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 Bix1 Bi x 1 Bix2 Bi x 2 Biy1 Bi y 1 Biy2 Bi y 2 Biz1 Bi z 1 Biz2 Bi z 2 Srx1 Sr x 1 Sry1 Sr y 1 Srz1 Sr z 1 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Bix1 0.0062(4) -0.0020(3) Bix2 0 0.0000(0) Biy1 -0.0010(4) 0.0004(3) Biy2 0 -0.0052(5) Biz1 0.00018(2) 0.00055(3) Biz2 0 0 Srx1 -0.0025(2) 0.0043(2) Sry1 0 0 Srz1 0.00132(4) 0.0073(4) O1x1 -0.004(2) 0.008(2) O1y1 0 0 O1z1 0.0006(3) 0.0012(3) O2x1 -0.007(6) 0.006(3) O2y1 0 0 O2z1 0.0016(4) 0.0021(5) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Bi 0.0830(6) 0.551(2) 1.0 O2 0.046(7) 0 1.0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Bio1 Bi 1 Bio2 Bi 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Bio1 -0.082(2) -0.208(2) Bio2 -0.098(3) -0.116(3) 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 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos BiU111 0.0027(3) 0.0069(4) BiU221 0.0027(3) 0.0057(4) BiU331 0.0010(3) 0.0004(3) BiU121 -0.0028(3) 0 BiU131 0.0006(2) -0.0005(3) BiU231 0.0013(4) 0.0047(9)