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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 21/10/2003' _journal_date_recd_electronic 2004-10-19 _journal_date_accepted 2005-01-18 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_issue 2 _journal_page_first 145 _journal_page_last 153 _journal_paper_category FA _publ_contact_author_name 'Michiue, Yuichi' _publ_contact_author_address ;Advanced Materials Laboratory National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; _publ_contact_author_email michiue.yuichi@nims.go.jp _publ_contact_author_fax '+81-29-860-4662' _publ_contact_author_phone '+81-29-860-4314' _publ_section_title ;Incommensurate Crystallographic-Shear Structure of Ba~x~Bi~2-2x~Ti~4-x~O~11-4x~ (x=0.275) ; loop_ _publ_author_name _publ_author_address 'Michiue, Yuichi' ;Advanced Materials Laboratory National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Yamamoto, Akiji' ;Advanced Materials Laboratory National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Onoda, Mitsuko' ;Advanced Materials Laboratory National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Sato, Akira' ;Advanced Materials Laboratory National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan ; 'Akashi, Takaya' ;Institute for Materials Research Tohoku University Sendai 980-8577 Japan Graduate School of Enginnering Hokkaido University Sapporo 060-8628 Japan ; 'Yamane, Hisanori' ;Center for Interdisciplinary Research, Tohoku University Sendai 980-8577 Japan ; 'Goto, Takashi' ;Institute for Materials Research Tohoku University Sendai 980-8577 Japan ; data_I _chemical_formula_sum 'Ba0.0504 Bi0.2661 O1.8165 Ti0.6835' _chemical_formula_weight 124.3 _space_group_crystal_system monoclinic _space_group_ssg_name I2/m(\a1\g) 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,-x4 4 x1,-x2,x3,x4 5 x1+1/2,x2+1/2,x3+1/2,x4+1/2 6 -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 7 -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 8 x1+1/2,-x2+1/2,x3+1/2,x4+1/2 _cell_length_a 10.6914(3) _cell_length_b 3.79630(10) _cell_length_c 3.34570(10) _cell_angle_alpha 90 _cell_angle_beta 92.625(2) _cell_angle_gamma 90 _cell_volume 135.652(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4621 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 45 _cell_measurement_temperature 298 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00005(8) 0.00000 0.36693(3) _exptl_crystal_type_of_structure mod _exptl_crystal_description 'prism' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 6.0853 #(3) su not allowed _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 218 _exptl_absorpt_coefficient_mu 38.91 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.161 _exptl_absorpt_correction_T_max 0.274 _diffrn_ambient_temperature ? _diffrn_radiation_type 'Nb K\a' _diffrn_radiation_wavelength 0.7476 _diffrn_source ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Mac Science DIP320' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2389 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_av_unetI/netI 0.0436 _diffrn_reflns_theta_min 2.45 _diffrn_reflns_theta_max 45 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_reduction_process ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 1059 _reflns_number_gt 925 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_gt 0.0421 _refine_ls_wR_factor_ref ? _refine_ls_goodness_of_fit_ref 1.85 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 925 _refine_ls_number_parameters 81 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_shift/su_max 0.0057 _refine_ls_shift/su_mean 0.0011 _refine_diff_density_max 3.08 _refine_diff_density_min -2.56 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 0.002725 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.108 10.257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ba -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Ti 0.278 0.446 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ba1 0.0822(10) 0 0.689(3) 0.0089(15) Uiso d . 0.1592 . . Ba Bi1 0.1029(14) 0 0.755(4) 0.012(3) Uani d . 0.8408 . . Bi Ti1 0.358(2) 0 0.711(7) 0.0059(3) Uani d . 1 . . Ti O1 0.2102(4) 0 0.8802(14) 0.0092(13) Uani d . 1 . . O O2 0.5 0 0.5 0.012(4) Uani d . 1 . . O O3 0.589(6) 0 0.760(13) 0.0084(16) Uani d . 1 . . O 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 _atom_site_aniso_type_symbol Bi1 0.051(6) -0.037(7) 0.023(4) 0 0.015(3) 0 Bi Ti1 0.0044(5) 0.0075(8) 0.0058(4) 0 -0.0012(3) 0 Ti O1 0.0036(15) 0.015(3) 0.0085(18) 0 -0.0008(12) 0 O O2 0.001(3) 0.018(8) 0.018(6) 0 0.008(4) 0 O O3 0.010(2) 0.012(4) 0.0026(18) 0 -0.0032(15) 0 O loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.00005 0.36693 2 0.00010 0.73386 3 0.00015 1.10079 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Bi1 0.2517(13) 0.316535 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 Bi1 x 1 Biz1 Bi1 z 1 Ti1x1 Ti1 x 1 Ti1z1 Ti1 z 1 Ti1x2 Ti1 x 2 Ti1z2 Ti1 z 2 Ti1x3 Ti1 x 3 Ti1z3 Ti1 z 3 O1x1 O1 x 1 O1z1 O1 z 1 O1x2 O1 x 2 O1z2 O1 z 2 O1x3 O1 x 3 O1z3 O1 z 3 O2x1 O2 x 1 O2z1 O2 z 1 O3x1 O3 x 1 O3z1 O3 z 1 O3x2 O3 x 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bix1 -0.0387(3) 0.0080(16) Biz1 -0.0236(8) -0.003(4) Ti1x1 -0.0134(6) -0.000(4) Ti1z1 -0.0483(17) 0.27(11) Ti1x2 0.001(3) 0.0016(9) Ti1z2 -0.017(8) -0.017(3) Ti1x3 0.0042(9) -0.0007(14) Ti1z3 -0.001(3) -0.015(4) O1x1 -0.0083(7) 0.0089(5) O1z1 0.005(2) 0.0226(19) O1x2 -0.0054(9) -0.0032(7) O1z2 -0.012(3) -0.005(2) O1x3 0.0017(13) 0.0037(11) O1z3 -0.007(4) 0.003(3) O2x1 0 -0.002(2) O2z1 0 -0.033(9) O3x1 0.010(8) 0.000(6) O3z1 0.007(18) -0.011(13) O3x2 -0.000(2) -0.004(5) O3z2 -0.011(6) 0.009(11) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Ba1 0.003(2) 0 -0.021(6) 0.2276(16) 0.316535 Ti1 0.068347 0 0.136693 0.736(2) 0.683465 O1 0.1 0 0.2 0.9560(5) 1 O2 0.036693 0 0.073386 0.5 0.36693 O3 0.063307 0 0.126614 0.096(5) 0.63307 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 Bi1U111 Bi1 U11 1 Bi1U221 Bi1 U22 1 Bi1U331 Bi1 U33 1 Bi1U131 Bi1 U13 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Bi1U111 -0.0090(11) -0.048(6) Bi1U221 0.0024(19) 0.111(9) Bi1U331 -0.0047(8) -0.016(4) Bi1U131 -0.0037(7) -0.018(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 O1 . 1_554 no Ba1 O1 . . no Ba1 O1 . 1_556 no Ba1 O1 . 3_556 no Ba1 O1 . 3_557 no Ba1 O1 . 7_546 no Ba1 O1 . 7_556 no Ba1 O2 . 5_444 no Ba1 O2 . 5_454 no Ba1 O3 . 5_445 no Ba1 O3 . 5_455 no Ba1 O3 . 7_546 no Ba1 O3 . 7_556 no Bi1 O1 . 1_554 no Bi1 O1 . . no Bi1 O1 . 1_556 no Bi1 O1 . 3_557 no Bi1 O1 . 7_546 no Bi1 O1 . 7_556 no Bi1 O2 . 5_444 no Bi1 O2 . 5_454 no Bi1 O3 . 5_445 no Bi1 O3 . 5_455 no Bi1 O3 . 7_546 no Bi1 O3 . 7_556 no Ti1 O1 . 1_554 no Ti1 O1 . . no Ti1 O1 . 5_545 no Ti1 O1 . 5_555 no Ti1 O1 . 7_545 no Ti1 O1 . 7_546 no Ti1 O1 . 7_547 no Ti1 O1 . 7_555 no Ti1 O1 . 7_556 no Ti1 O1 . 7_557 no Ti1 O2 . . no Ti1 O2 . 1_556 no Ti1 O3 . . no Ti1 O3 . 5_444 no Ti1 O3 . 5_445 no Ti1 O3 . 5_454 no Ti1 O3 . 5_455 no Ti1 O3 . 3_656 no Ti1 O3 . 3_657 no