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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_Bi2_08 loop_ _publ_author_name 'Leligny, H.' 'Durcok, S.' 'Labbe, P.' 'Ledesert, M.' 'Raveau, B.' _publ_section_title ;X-ray investigation of the incommensurate modulated structure of Bi~2.08~Sr~1.84~CuO~6-\d~ ; _journal_name_full 'Acta Cryst. B' _journal_volume 48 _journal_year 1992 _journal_page_first 407 _journal_page_last 418 _journal_paper_doi https://doi.org/10.1107/S0108768192002143 _cell_length_a 5.3791(6) _cell_length_b 5.3811(9) _cell_length_c 24.589(3) _cell_angle_alpha 90 _cell_angle_beta 89.93(1) _cell_angle_gamma 90 _cell_volume 711.74(17) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 6.9626 _exptl_absorpt_coefficient_mu 119.428 _cell_measurement_temperature 294 _space_group_crystal_system monoclinic _space_group_ssg_name_WJJ 'P:A 2/a:-1 1' _space_group_ssg_name A2/a(\a0\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,x2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 1/2+x1,-x2,x3,x4 5 x1,1/2+x2,1/2+x3,x4 6 1/2-x1,1/2+x2,1/2-x3,-x4 7 -x1,1/2-x2,1/2-x3,-x4 8 1/2+x1,1/2-x2,1/2+x3,x4 _space_group_name_H-M_alt 'A 1 2/a 1' _chemical_formula_sum 'Bi2.076 Cu1 O5.482 Sr1.84' _chemical_formula_weight 746.3 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 294 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; The incommensurate model includes atomic phason Overhauser factors. Bi/Sr 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 Cu 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 8 0.9579(95) -0.0006(2) 0.2754(2) 0.0654(0) ? Uani . Sr Sr 8 0.9200(90) 0.5003(4) 0.2473(5) 0.1785(1) ? Uani 'Bi on Sr sites' Bi/Sr Bi 8 0.0800(90) 0.5003(4) 0.2473(5) 0.1785(1) ? Uani . Cu Cu 4 1 0 0.25 0.25 ? Uani . O1 O 8 1 0.2526(50) 0.0004(40) 0.2517(10) 0.004(3) Uiso . O2 O 8 0.7410(370) 0.0147(40) 0.2003(50) 0.1499(8) 0.004(3) Uiso . O3 O 8 1 0.5210(50) 0.3404(40) 0.0698(9) 0.013(5) Uiso _refine_ls_mod_func_description ; Displacive modulation:Fourier series. Up to 2nd-order harmonics. Occupational modulation: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 0.2030(2) 0 0.467(2) 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 0.2030 0 0.467 2 0.4060 0 0.934 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 Srx2 Sr x 2 Sry1 Sr y 1 Sry2 Sr y 2 Srz1 Sr z 1 Srz2 Sr z 2 Bi/Srx1 Bi/Sr x 1 Bi/Srx2 Bi/Sr x 2 Bi/Sry1 Bi/Sr y 1 Bi/Sry2 Bi/Sr y 2 Bi/Srz1 Bi/Sr z 1 Bi/Srz2 Bi/Sr z 2 Cux1 Cu x 1 Cux2 Cu x 2 Cuy1 Cu y 1 Cuy2 Cu y 2 Cuz1 Cu z 1 Cuz2 Cu z 2 O1x1 O1 x 1 O1x2 O1 x 2 O1y1 O1 y 1 O1y2 O1 y 2 O1z1 O1 z 1 O1z2 O1 z 2 O2x1 O2 x 1 O2x2 O2 x 2 O2y1 O2 y 2 O2z1 O2 z 1 O2z2 O2 z 2 O3x1 O3 x 1 O3x2 O3 x 2 O3y1 O3 y 1 O3y2 O3 y 2 O3z1 O3 z 1 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bix1 -0.0544(3) 0.0642(3) Bix2 -0.0182(4) 0.0102(4) Biy1 0.0054(5) 0.0055(5) Biy2 0.0036(8) 0.0049(7) Biz1 -0.0049(0) -0.0121(0) Biz2 -0.0003(0) -0.0007(0) Srx1 -0.0341(6) 0.0265(6) Srx2 -0.0161(7) -0.0029(8) Sry1 0.0011(12) 0.0001(11) Sry2 0.0010(21) -0.0012(21) Srz1 -0.0023(1) -0.0150(1) Srz2 -0.0006(2) -0.0014(1) Bi/Srx1 -0.0341(6) 0.0265(6) Bi/Srx2 -0.0161(7) -0.0029(8) Bi/Sry1 0.0011(12) 0.0001(11) Bi/Sry2 0.0010(21) -0.0012(21) Bi/Srz1 -0.0023(1) -0.0150(1) Bi/Srz2 -0.0006(2) -0.0014(1) Cux1 0 0.0132(13) Cux2 0 -0.0018(16) Cuy1 0 0.0000(23) Cuy2 0 0.0024(46) Cuz1 0 -0.0186(3) Cuz2 0 -0.0036(4) O1x1 -0.0148(80) 0.0103(40) O1x2 -0.0052(90) -0.0025(50) O1y1 -0.0008(100) 0.0026(50) O1y2 -0.0074(100) 0.0170(80) O1z1 0.0002(25) -0.0177(10) O1z2 -0.0077(15) -0.0022(15) O2x1 -0.0364(60) 0.0590(60) O2x2 -0.0326(70) 0.0130(70) O2y1 0.0129(120) -0.0249(110) O2z1 -0.0038(10) -0.0161(10) O2z2 0.0024(15) -0.0016(15) O3x1 -0.0736(70) 0.1376(80) O3x2 -0.0403(85) 0.0561(80) O3y1 0.0146(80) 0.0090(85) O3y2 -0.0003(100) 0.0143(95) O3z1 -0.0052(14) -0.0125(10) O3z2 0.0024(15) 0.0009(15) 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 Sro1 Sr 1 Sro2 Sr 2 Bi/Sro1 Bi/Sr 1 Bi/Sro2 Bi/Sr 2 O2o1 O2 1 O2o2 O2 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Bio1 -0.0476(45) -0.0277(45) Bio2 -0.0237(60) -0.0264(60) Sro1 0.0200(80) 0.0090(75) Sro2 -0.0435(120) 0.0684(95) Bi/Sro1 -0.0200(80) -0.0090(75) Bi/Sro2 0.0435(120) -0.0684(95) O2o1 -0.0674(450) -0.1428(600) O2o2 0.1518(700) -0.2025(600) loop_ _atom_site_phason_atom_site_label _atom_site_phason_formula _atom_site_phason_coeff Bi Ovr 0.0170(28) Sr Ovr 0.0345(80) Cu Ovr 0.0270(200) 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 0.0110(6) 0.0135(4) 0.015315 0.0007(7) 0.00067 -0.00067 Sr Sr 0.0078(10) 0.0106(12) 0.03063 0.0000(13) 0.0000(7) -0.0034(7) Bi/Sr Bi 0.0078(10) 0.0106(12) 0.03063 0.0000(13) 0.0000(7) -0.0034(7) Cu Cu 0.010(2) 0.003(3) 0.018(3) -0.002(3) 0.001(2) 0.001(3) _reflns_number_gt 1117 _refine_ls_R_factor_gt 0.066 _refine_ls_wR_factor_all 0.075 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 292 0.061 0.072 Sat1 '1st-order satellites' 563 0.061 0.071 Sat2 '2nd-order satellites' 262 0.086 0.102