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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_Bi2Sr2Ca loop_ _publ_author_name 'Grebille, D.' 'Leligny, H.' 'Ruyter, A.' 'Labbe, Ph.' 'Raveau, B.' _publ_section_title ;Static disorder in the incommensurate structure of the high Tc superconductor Bi~2~Sr~2~CaCu~2~O~8+\d~ ; _journal_name_full 'Acta Cryst. B' _journal_volume 52 _journal_year 1996 _journal_page_first 628 _journal_page_last 642 _journal_paper_doi https://doi.org/10.1107/S0108768196004673 _cell_length_a 5.401(1) _cell_length_b 5.403(1) _cell_length_c 30.713(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 896.3(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 6.428 _exptl_absorpt_coefficient_mu 57.491 _cell_measurement_temperature 294 _space_group_crystal_system orthorhombic _space_group_ssg_name_IT 'B b m b (0 \b 1)' _space_group_ssg_name Bbmb(0\b1)000 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/2+x2,x3,x4 3 x1,1/2+x2,-x3,-2x3+x4 4 -x1,x2,-x3,-2x3+x4 5 -x1,-x2,-x3,-x4 6 x1,1/2-x2,-x3,-x4 7 -x1,1/2-x2,x3,2x3-x4 8 x1,-x2,x3,2x3-x4 9 1/2+x1,x2,1/2+x3,x4 10 1/2-x1,1/2+x2,1/2+x3,x4 11 1/2+x1,1/2+x2,1/2-x3,-2x3+x4 12 1/2-x1,x2,1/2-x3,-2x3+x4 13 1/2-x1,-x2,1/2-x3,-x4 14 1/2+x1,1/2-x2,1/2-x3,-x4 15 1/2-x1,1/2-x2,1/2+x3,2x3-x4 16 1/2+x1,-x2,1/2+x3,2x3-x4 _space_group_name_H-M_alt 'B b m b' _chemical_formula_sum 'Bi1.968 Ca0.932 Cu2 O7.92 Sr1.886' _chemical_formula_weight 867.7 _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 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; 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 Ca O loop_ _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 16 0.492(4) 0.2243(3) 0.5195(10) 0.0514(1) 0.98(3) Uani Sr Sr 8 0.943(10) 0.2526(3) 0 0.14035(6) 1.04(4) Uani Cu Cu 8 1 0.2500(3) 0.5 0.19664(7) 0.80(4) Uani Ca Ca 4 0.932(5) 0.25 0 0.25 0.82(8) Uani O1 O 8 1 0 0.25 0.1982(5) 0.007(2) Uiso O2 O 8 1 0.5 0.25 0.1993(6) 0.007(2) Uiso O3 O 8 0.81(3) 0.278(3) 0.5 0.1173(6) 0.012(2) Uiso O4 O 8 0.65(3) 0.157(5) 0 0.0540(12) 0.008(2) Uiso O5 O 8 0.50(6) 0 0.25 0.048(2) 0.030(6) 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 0.210(1) 1 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 0.210 1 2 0 0.420 2 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 Sry2 Sr y 2 Srz1 Sr z 1 Srz2 Sr z 2 Cuy1 Cu y 1 Cuz1 Cu z 1 Cuz2 Cu z 2 Cay2 Ca y 2 Caz1 Ca z 1 O1y1 O1 y 1 O1y2 O1 y 2 O1z1 O1 z 1 O1z2 O1 z 2 O2y1 O2 y 1 O2y2 O2 y 2 O2z1 O2 z 1 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3y2 O3 y 2 O3z1 O3 z 1 O4x1 O4 x 1 O4y1 O4 y 1 O4y2 O4 y 2 O4z1 O4 z 1 O5x2 O5 x 2 O5y2 O5 y 2 O5z2 O5 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bix1 -0.00014(4) 0.0097(8) Bix2 0 0 Biy1 0.0220(11) 0.0761(12) Biy2 0.0113(10) 0.0150(13) Biz1 -0.00589(12) 0.00115(30) Biz2 0.0005(2) 0 Srx1 0.011(6) 0 Sry1 0 0.0499(5) Sry2 0 0.0184(6) Srz1 -0.00844(12) 0 Srz2 -0.0089(16) 0 Cuy1 0 0.0154(5) Cuz1 -0.01063(11) 0 Cuz2 -0.00181(16) 0 Cay2 0 -0.0037(11) Caz1 -0.0108(2) 0 O1y1 0 0.014(3) O1y2 0 0.014(6) O1z1 -0.0103(8) 0 O1z2 0.0024(10) 0 O2y1 0 0.016(4) O2y2 0 -0.011(6) O2z1 -0.0088(10) 0 O2z2 -0.0086(10) 0 O3x1 0.012(6) 0 O3y1 0 0.088(4) O3y2 0 0.034(5) O3z1 -0.0061(10) 0 O4x1 -0.012(8) 0 O4y1 0 0.164(5) O4y2 0 0.037(6) O4z1 -0.006(2) 0 O5x2 0 0.163(14) O5y2 0 -0.042(15) O5z2 0.028(3) 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 Sro1 Sr 1 Sro2 Sr 2 Cao2 Ca 2 O3o1 O3 1 O3o2 O3 2 O4o1 O4 1 O4o2 O4 2 O5o1 O5 1 O5o2 O5 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Bio1 -0.036(2) 0.291(12) Bio2 0 -0.302(8) Sro1 -0.046(9) 0 Sro2 -0.029(16) 0 Cao2 0 0.013(9) O3o1 -0.24(4) 0 O3o2 -0.15(3) 0 O4o1 -0.51(5) 0 O4o2 -0.25(3) 0 O5o1 0.42(8) 0 O5o2 0.09(8) 0 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 .0108(3) .0104(10) .0162(0) -.0027(4) .000(3) -.0017(8) Sr Sr .0074(6) .0068(7) .0248(10) 0 .0034(8) 0 Cu Cu .0033(7) .0061(7) .0210(10) 0 .0000(8) 0 Ca Ca .0037(12) .0086(12) .0186(19) 0 .0025(17) 0 _reflns_number_gt 1530 _refine_ls_R_factor_gt 0.056 _refine_ls_wR_factor_all 0.051 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 496 0.049 0.043 Sat1 '1st-order satellites' 753 0.056 0.058 Sat2 '2nd-order satellites' 281 0.078 0.079