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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_mod1024314151 _journal_name_full 'Acta Crystallographica A' _journal_volume 46 _journal_year 1990 _journal_page_first 929 _journal_page_last 934 _journal_paper_doi https://doi.org/10.1107/S0108767390007607 _publ_contact_author_name 'Hai-Fu, Fan' _publ_contact_author_address ;Institute of Physics Chinese Academy of Sciences Beijing 100080 People's Republic of China ; _publ_contact_author_email ? loop_ _publ_author_name _publ_author_address 'Shi-Bin, Xiang' ;Institute of Physics Chinese Academy of Sciences Beijing 100080 People's Republic of China ; 'Hai-Fu, Fan' ;Institute of Physics Chinese Academy of Sciences Beijing 100080 People's Republic of China ; 'Xiao-Jing, Wu' ;Institute of Physics Chinese Academy of Sciences Beijing 100080 People's Republic of China ; 'Fang-Hua, Li' ;Institute of Physics Chinese Academy of Sciences Beijing 100080 People's Republic of China ; 'Qing, P.' ;Structure Research Laboratory University of Science and Technology of China Hefei 230026 People's Republic of China ; _publ_section_title ;Direct methods in superspace. II. The first application to an unknown incommensurate modulated structure ; _diffrn_ambient_temperature ? _diffrn_source electron _diffrn_reflns_satellite_order_max 2 _chemical_formula_sum 'Ba0.8 Ti8 O16' _chemical_name_mineral Ankangite _cell_length_a 10.12 _cell_length_b 10.12 _cell_angle_gamma 90 _cell_length_c 2.96 _cell_angle_beta 90 _cell_volume ? _cell_angle_alpha 90 _cell_formula_units_Z ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.44 _exptl_crystal_type_of_structure mod _space_group_crystal_system tetragonal _space_group_ssg_name I4/m(00\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,x4 3 -x2,x1,x3,x4 4 x2,-x1,x3,x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,-x4 7 x2,-x1,-x3,-x4 8 -x2,x1,-x3,-x4 9 1/2+x1,1/2+x2,1/2+x3,x4 10 1/2-x1,1/2-x2,1/2+x3,x4 11 1/2-x2,1/2+x1,1/2+x3,x4 12 1/2+x2,1/2-x1,1/2+x3,x4 13 1/2-x1,1/2-x2,1/2-x3,-x4 14 1/2+x1,1/2+x2,1/2-x3,-x4 15 1/2+x2,1/2-x1,1/2-x3,-x4 16 1/2-x2,1/2+x1,1/2-x3,-x4 _refine_ls_R_factor_all ? _refine_ls_wR_factor_all ? _reflns_number_gt 57 _refine_ls_R_factor_gt 0.190 _refine_ls_wR_factor_gt ? _refine_special_details ;The positional modulation of Ba is given by: U3(x4) = D1[sin 2pi (x4-1/2)] + D2[sin 2pi (x4-1/2)]^3 + D3[sin 2pi (x4-1/2)]^5 Which is equivalent to: U3(x4) = {-(16D1+12D2+10D3) [sin 2pi x4] + (4D2+5D3) [sin 6pi x4] - D3 [sin 10pi x4]}/16 The modulation of the occupation of Ba is parameterized by a non-periodic function: P(x4)=A1*exp(-B1(x4-1/2)**2)+A2*exp(-B2(x4-1/2)**2)+C, where A1=-3.49(2), A1=4.33(2), B1=96.6(84), B2=71.5(49) and C=0.123(14) ; loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 21 0.153 Sat1 '1st-order satellites' 24 0.176 Sat2 '2nd-order satellites' 12 0.234 loop_ _atom_site_label _atom_site_occupancy _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Ba 0.4 ? 0.0 0.0 0.5 0.006(5) Uiso Ti 1.0 ? 0.366(3) 0.155(3) 0.0 0.032(3) Uiso O1 1.0 ? 0.165(8) 0.198(8) 0.0 0.038(8) Uiso O2 1.0 ? 0.572(8) 0.248(11) 0.0 0.05(1) Uiso 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 0.44 3 0 0 1.32 5 0 0 2.20 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 Baz1 Ba z 1 Baz3 Ba z 3 Baz5 Ba z 5 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Baz1 -0.029(7) 0 Baz3 0.026(2) 0 Baz5 0.021(2) 0