B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#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_comp1012841408 loop_ _publ_author_name _publ_author_address 'El Abed, A.' ;Institut de Chimie de la Mati\`ere Condens\'ee de Bordeaux (ICMCB-CNRS) 87 Av. du docteur A. Schweitzer 33608 Pessac cedex France Laboratoire de Physique du Solide Facult\'e des Sciences Universit\'e Mohamed I Oujda Maroc ; 'Elqebbaj, S.E.' ;Laboratoire de Physique du Solide Facult\'e des Sciences Universit\'e Mohamed I Oujda Maroc ; 'Zakhour, M.' ;Institut de Chimie de la Mati\`ere Condens\'ee de Bordeaux (ICMCB-CNRS) 87 Av. du docteur A. Schweitzer 33608 Pessac cedex France ; 'Champeaux, M.' ;Institut de Chimie de la Mati\`ere Condens\'ee de Bordeaux (ICMCB-CNRS) 87 Av. du docteur A. Schweitzer 33608 Pessac cedex France ; 'Perez-Mato, J.M.' ;Departamento de F\'isica de la Materia Condensada Facultad de Ciencias Universidad del Pa\'is Vasco Apdo 644 48080 Bilbao Spain ; 'Darriet, J.' ;Institut de Chimie de la Mati\`ere Condens\'ee de Bordeaux (ICMCB-CNRS) 87 Av. du docteur A. Schweitzer 33608 Pessac cedex France ; _publ_section_title 'Crystal Structure of a Modulated Composite Structure with Two Subsystems: Ba~1.1064~CoO~3~' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 161 _journal_year 2001 _journal_page_first 300 _journal_page_last 306 _journal_paper_doi https://doi.org/10.1006/jssc.2001.9314 _publ_contact_author_name 'Darriet, J.' _publ_contact_author_address ;Institut de Chimie de la Mati\`ere Condens\'ee de Bordeaux (ICMCB-CNRS) 87 Av. du docteur A. Schweitzer 33608 Pessac cedex France ; _publ_contact_author_email darriet@icmcb.u-bordeaux.fr _chemical_formula_sum 'Ba1.1064 Co O3' _exptl_crystal_type_of_structure comp _cell_subsystems_number 2 _cell_modulation_dimension 1 _cell_length_a 9.8842(20) _cell_length_b 9.8842(20) _cell_length_c 2.4785(12) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 209.7(1) _cell_formula_units_Z 3 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.5532(2) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.651(1) 1 0 0 0 1 0 0 0 1 2 0.349(1) -1 0 0 0 -1 0 0 0 1 _space_group_crystal_system trigonal _space_group_ssg_name_IT 'R -3m(00\g)0s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,x4 3 -x1+x2,-x1,x3,x4 4 x2,x1,-x3,-x4+1/2 5 x1-x2,-x2,-x3,-x4+1/2 6 -x1,-x1+x2,-x3,-x4+1/2 7 -x1,-x2,-x3,-x4 8 x2,-x1+x2,-x3,-x4 9 x1-x2,x1,-x3,-x4 10 -x2,-x1,x3,x4+1/2 11 -x1+x2,x2,x3,x4+1/2 12 x1,x1-x2,x3,x4+1/2 13 x1+2/3,x2+1/3,x3+1/3,x4 14 -x2+2/3,x1-x2+1/3,x3+1/3,x4 15 -x1+x2+2/3,-x1+1/3,x3+1/3,x4 16 x2+2/3,x1+1/3,-x3+1/3,-x4+1/2 17 x1+2/3-x2,-x2+1/3,-x3+1/3,-x4+1/2 18 -x1+2/3,-x1+x2+1/3,-x3+1/3,-x4+1/2 19 -x1+2/3,-x2+1/3,-x3+1/3,-x4 20 x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 21 x1-x2+2/3,x1+1/3,-x3+1/3,-x4 22 -x2+2/3,-x1+1/3,x3+1/3,x4+1/2 23 -x1+x2+2/3,x2+1/3,x3+1/3,x4+1/2 24 x1+2/3,x1-x2+1/3,x3+1/3,x4+1/2 25 x1+1/3,x2+2/3,x3+2/3,x4 26 -x2+1/3,x1-x2+2/3,x3+2/3,x4 27 -x1+x2+1/3,-x1+2/3,x3+2/3,x4 28 x2+1/3,x1+2/3,-x3+2/3,-x4+1/2 29 x1+1/3-x2,-x2+2/3,-x3+2/3,-x4+1/2 30 -x1+1/3,-x1+x2+2/3,-x3+2/3,-x4+1/2 31 -x1+1/3,-x2+2/3,-x3+2/3,-x4 32 x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 33 x1-x2+1/3,x1+2/3,-x3+2/3,-x4 34 -x2+1/3,-x1+2/3,x3+2/3,x4+1/2 36 -x1+x2+1/3,x2+2/3,x3+2/3,x4+1/2 36 x1+1/3,x1-x2+2/3,x3+2/3,x4+1/2 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_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 'CoO3 subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 'Ba subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 loop_ _atom_type_symbol Co Ba O _diffrn_source x-ray _diffrn_reflns_satellite_order_max 2 _diffrn_reflns_number 10201 _refine_ls_number_reflns 1306 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_gt 0.042 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 326 0.0255 Sat1 '1st-order satellites' 655 0.0492 Sat2 '2nd-order satellites' 325 0.0809 _refine_special_details ;Orthogonalized functions have been expanded to calculate the atomic Fourier amplitudes. The homogeneus terms correct the average coordinates and ADP,s ; loop_ _atom_site_label _atom_site_type_symbol _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 Co1 Co 1 0.1666 0 0 0 0.0092(1) Uani Co2 Co 1 0.1666 0 0 0 0.034(10) Uani O O 1 0.5 0.1453(3) 0.1453(3) 0.5 0.0147(4) Uani Ba1 Ba 2 0.2372 0.3019(4) 0 0.25 0.0131(5) Uani Ba2 Ba 2 0.0962 0.3488(5) 0 0.25 0.0054(4) Uani 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 Co1 0.0154(4) 0.0154(1) 0.0237(10) 0.0078(3) 0 0 Co2 0.0067(6) 0.0067(6) 0.090(3) 0.0034(3) 0 0 O 0.0211(11) 0.0211(11) 0.041(3) 0.004(1) 0.001(1) -0.001(1) Ba1 0.005(1) 0.024(2) 0.012(1) 0.012(1) 0.0052(1) 0.0103(8) Ba2 0.0039(5) 0.0017(6) 0.0099(6) 0.0009(3) 0.0002(2) 0.0004(4) 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 0.5532 2 0 0 1.1064 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Ba1 0.5 0.237166 Ba2 0 0.096168 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w Co1 -0.09949 0 0.4468 Co2 -0.01185 0.25 0.0532 O -0.11134 0.25 0.5 loop_ _jana_atom_site_displace_crenel_ortho_atom_site_label _jana_atom_site_displace_crenel_ortho_axis _jana_atom_site_displace_crenel_ortho_id _jana_atom_site_displace_crenel_ortho_param_order _jana_atom_site_displace_crenel_ortho_param_coeff Co1 z Co1zorth1 1 -0.0235(2) O x Oxorth1 1 0.0016(1) O y Oyorth1 1 0.0016(1) O x Oxorth2 2 -0.00075(8) O y Oyorth2 2 0.00075(8) O z Ozorth2 2 0.0338(7) Ba1 x Ba1xorth1 1 -0.0031(2) Ba1 y Ba1yorth1 1 -0.0061(3) Ba1 z Ba1zorth1 1 0.0015(3) Ba1 x Ba1xorth2 2 0.0096(7) 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 Co1z1 Co1 z 1 Ox1 O x 1 Oy1 O y 1 Ox2 O x 2 Oy2 O y 2 Oz2 O z 2 Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Co1z1 -0.0354(3) 0 Ox1 0.0052(3) 0 Oy1 0.0052(3) 0 Ox2 0 -0.0011(1) Oy2 0 0.0011(1) Oz2 0 0.0478(10) Ba1x1 0.0075(4) 0 Ba1y1 -0.0150(7) 0 Ba1z1 0.0037(7) 0 Ba1x2 0 0.034(2) loop_ _jana_atom_site_U_crenel_ortho_atom_site_label _jana_atom_site_U_crenel_ortho_tens_elem _jana_atom_site_U_crenel_ortho_id _jana_atom_site_U_crenel_ortho_param_order _jana_atom_site_U_crenel_ortho_param_coeff Co1 U11 Co1U11orth2 2 -0.0031(1) Co1 U22 Co1U22orth2 2 -0.0031(1) Co1 U33 Co1U33orth2 2 -0.0036(3) Co1 U12 Co1U12orth2 2 -0.00155(5) O U11 OU11orth1 1 -0.0054(4) O U22 OU22orth1 1 -0.0054(4) O U33 OU33orth1 1 -0.0095(9) O U12 OU12orth1 1 -0.0011(5) O U13 OU13orth1 1 -0.0004(4) O U23 OU23orth1 1 0.0004(4) O U11 OU11orth2 2 -0.00003(40) O U22 OU22orth2 2 0.00003(40) O U13 OU13orth2 2 -0.0020(4) O U23 OU23orth2 2 0.0020(4) Ba1 U11 Ba1U11orth1 1 0.0004(4) Ba1 U12 Ba1U12orth1 1 0.0004(4) Ba1 U13 Ba1U13orth1 1 -0.0008(3) Ba1 U11 Ba1U11orth2 2 0.0005(5) Ba1 U22 Ba1U22orth2 2 -0.0015(7) Ba1 U33 Ba1U33orth2 2 0.0031(5) Ba1 U12 Ba1U12orth2 2 -0.0008(4) Ba1 U13 Ba1U13orth2 2 -0.0000(2) Ba1 U23 Ba1U23orth2 2 -0.0001(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 Co1U112 Co1 U11 2 Co1U222 Co1 U22 2 Co1U332 Co1 U33 2 Co1U122 Co1 U12 2 OU111 O U11 1 OU221 O U22 1 OU331 O U33 1 OU121 O U12 1 OU131 O U13 1 OU231 O U23 1 OU112 O U11 2 OU222 O U22 2 OU132 O U13 2 OU232 O U23 2 Ba1U111 Ba1 U11 1 Ba1U121 Ba1 U12 1 Ba1U131 Ba1 U13 1 Ba1U112 Ba1 U11 2 Ba1U222 Ba1 U22 2 Ba1U332 Ba1 U33 2 Ba1U122 Ba1 U12 2 Ba1U132 Ba1 U13 2 Ba1U232 Ba1 U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos Co1U112 0 -0.0122(4) Co1U222 0 -0.0122(4) Co1U332 0 -0.0141(12) Co1U122 0 -0.0061(2) OU111 -0.018(1) 0 OU221 -0.018(1) 0 OU331 -0.031(3) 0 OU121 -0.004(2) 0 OU131 -0.001(1) 0 OU231 0.001(1) 0 OU112 0 -0.0000(6) OU222 0 0.0000(6) OU132 0 0.0028(6) OU232 0 0.0028(6) Ba1U111 0.001(1) 0 Ba1U121 0.001(1) 0 Ba1U131 -0.0020(7) 0 Ba1U112 0 0.002(2) Ba1U222 0 -0.005(2) Ba1U332 0 0.011(2) Ba1U122 0 -0.005(2) Ba1U132 0 -0.0002(5) Ba1U232 0 -0.000(1)