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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_BiSr loop_ _publ_author_name 'Kan, X.B.' 'Moss, S.C.' _publ_section_title ;Four dimensional crystallographic analysis of the incommensurate modulation in a Bi~2~Sr~2~CaCu~2~O~8~ single crystal ; _journal_name_full 'Acta Cryst. B' _journal_volume 48 _journal_year 1992 _journal_page_first 122 _journal_page_last 134 _journal_paper_doi https://doi.org/10.1107/S0108768191011333 _cell_length_a 5.415(2) _cell_length_b 5.421(2) _cell_length_c 30.88(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 906.5(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 6.498 _exptl_absorpt_coefficient_mu 58.982 _cell_measurement_temperature 293 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'N:B b 2 b:1 1 1' _space_group_ssg_name Bb2b(0\b0)000 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3,-2x3+x4 3 x1,1/2+x2,-x3,-2x3+x4 4 -x1,1/2+x2,x3,x4 5 1/2+x1,x2,1/2+x3,x4 6 1/2-x1,x2,1/2-x3,-2x3+x4 7 1/2+x1,1/2+x2,1/2-x3,-2x3+x4 8 1/2-x1,1/2+x2,1/2+x3,x4 _space_group_name_H-M_alt 'B b 2 b' _chemical_formula_sum 'Bi2.05 Ca0.75 Cu2 O8 Sr1.98' _chemical_formula_weight 887 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 293 _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 Ca Sr Bi 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 'Ca on Ca sites' Ca/Ca Ca 4 0.75(5) 0.25 0 0.25 ? Uani 'Sr on Ca sites' Sr/Ca Sr 4 0.20(5) 0.25 0 0.25 ? Uani 'Bi on Ca sites' Bi/Ca Bi 4 0.05(3) 0.25 0 0.25 ? Uani . Cu Cu 8 1 0.2501(8) 0.499(7) 0.1962(2) ? Uani . Sr Sr 8 0.89(5) 0.2524(8) -0.003(7) 0.1395(2) ? Uani . Bi Bi 8 1 0.2251(4) 0.483(6) 0.0514(1) ? Uani . O1 O 8 1 -0.01(2) 0.75(2) 0.196(1) 0.013 Uiso . O2 O 8 1 0.49(3) 0.27(3) 0.196(2) 0.013 Uiso . O3 O 8 1 0.42(1) 0.56(2) 0.102(3) 0.013 Uiso . O4 O 8 1 0.04(1) 0.21(2) 0.057(3) 0.013 Uiso _refine_ls_mod_func_description ; Displacive modulation:Fourier series. Up to 2nd-order harmonircs. Modulation of Debye-Waller factors: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 0.212 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 0.212 1 2 0 0.414 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 Ca/Cax1 Ca/Ca x 1 Ca/Cax2 Ca/Ca x 2 Ca/Cay1 Ca/Ca y 1 Ca/Cay2 Ca/Ca y 2 Ca/Caz1 Ca/Ca z 1 Ca/Caz2 Ca/Ca z 2 Sr/Cax1 Sr/Ca x 1 Sr/Cax2 Sr/Ca x 2 Sr/Cay1 Sr/Ca y 1 Sr/Cay2 Sr/Ca y 2 Sr/Caz1 Sr/Ca z 1 Sr/Caz2 Sr/Ca z 2 Bi/Cax1 Bi/Ca x 1 Bi/Cax2 Bi/Ca x 2 Bi/Cay1 Bi/Ca y 1 Bi/Cay2 Bi/Ca y 2 Bi/Caz1 Bi/Ca z 1 Bi/Caz2 Bi/Ca 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 Srx1 Sr x 1 Srx2 Sr x 2 Sry1 Sr y 1 Sry2 Sr y 2 Srz1 Sr z 1 Srz2 Sr z 2 Bix1 Bi x 1 Bix2 Bi x 2 Biy1 Bi y 1 Biy2 Bi y 2 Biz1 Bi z 1 Biz2 Bi 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 1 O2y2 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 O4x1 O4 x 1 O4x2 O4 x 2 O4y1 O4 y 1 O4y2 O4 y 2 O4z1 O4 z 1 O4z2 O4 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca/Cax1 0.000(4) -0.005(7) Ca/Cax2 -0.004(17) -0.042(8) Ca/Cay1 0.000(5) -0.006(8) Ca/Cay2 -0.004(7) -0.007(8) Ca/Caz1 0.008(1) 0.007(2) Ca/Caz2 -0.002(2) -0.004(2) Sr/Cax1 0.000(4) -0.005(7) Sr/Cax2 -0.004(17) -0.042(8) Sr/Cay1 0.000(5) -0.006(8) Sr/Cay2 -0.004(7) -0.007(8) Sr/Caz1 0.008(1) 0.007(2) Sr/Caz2 -0.002(2) -0.004(2) Bi/Cax1 0.000(4) -0.005(7) Bi/Cax2 -0.004(17) -0.042(8) Bi/Cay1 0.000(5) -0.006(8) Bi/Cay2 -0.004(7) -0.007(8) Bi/Caz1 0.008(1) 0.007(2) Bi/Caz2 -0.002(2) -0.004(2) Cux1 0.002(5) -0.001(9) Cux2 -0.004(14) 0.014(7) Cuy1 -0.006(6) -0.016(2) Cuy2 0.002(7) -0.002(4) Cuz1 0.0094(5) 0.002(2) Cuz2 -0.003(1) 0.003(2) Srx1 -0.002(5) 0.005(11) Srx2 -0.009(11) 0.007(9) Sry1 -0.029(5) -0.047(3) Sry2 0.013(5) 0.012(4) Srz1 0.0086(4) -0.004(1) Srz2 -0.0015(6) -0.000(1) Bix1 0.004(3) -0.003(3) Bix2 0.003(5) 0.002(6) Biy1 -0.043(5) -0.059(3) Biy2 0.008(2) 0.010(4) Biz1 0.0040(5) -0.0042(5) Biz2 -0.0058(7) -0.002(1) O1x1 0.030(40) 0.010(20) O1x2 -0.006(48) -0.031(39) O1y1 0.003(40) -0.006(20) O1y2 -0.038(36) 0.012(45) O1z1 0.010(4) -0.011(8) O1z2 0.002(6) 0.002(10) O2x1 0.024(43) -0.012(21) O2x2 0.005(44) 0.006(29) O2y1 0.041(48) -0.011(19) O2y2 0.011(10) -0.016(42) O2z1 0.009(6) 0.016(7) O2z2 -0.001(6) 0.002(14) O3x1 -0.018(19) -0.008(24) O3x2 0.080(18) 0.091(21) O3y1 -0.101(23) -0.146(26) O3y2 0.027(26) -0.012(24) O3z1 0.009(4) 0.013(5) O3z2 0.016(4) -0.007(4) O4x1 0.053(17) -0.132(15) O4x2 -0.023(18) -0.041(20) O4y1 0.073(21) 0.098(18) O4y2 0.133(19) -0.030(23) O4z1 -0.002(5) 0.008(5) O4z2 -0.024(4) -0.004(5) 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 Ca/Ca Ca 0.000(13) 0.000(9) 0.000(14) -0.003(6) -0.008(8) -0.008(8) Sr/Ca Sr 0.000(13) 0.000(9) 0.000(14) -0.003(6) -0.008(8) -0.008(8) Bi/Ca Bi 0.000(13) 0.000(9) 0.000(14) -0.003(6) -0.008(8) -0.008(8) Cu Cu 0.007(4) 0.010(4) 0.010(5) -0.006(9) -0.006(7) 0.017(8) Sr Sr 0.001(3) 0.003(4) 0.000(5) -0.006(10) 0.000(5) 0.014(5) Bi Bi 0.0163(15) 0.045(3) 0.000(5) -0.010(6) 0.003(3) 0.014(5) 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 BiU111 Bi U11 1 BiU221 Bi U22 1 BiU331 Bi U33 1 BiU121 Bi U12 1 BiU131 Bi U13 1 BiU231 Bi U23 1 BiU112 Bi U11 2 BiU222 Bi U22 2 BiU332 Bi U33 2 BiU122 Bi U12 2 BiU132 Bi U13 2 BiU232 Bi U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin BiU111 -0.003(3) 0.006(6) BiU221 -0.039(7) 0.018(7) BiU331 0.000(5) 0.004831 BiU121 0.016(7) -0.013(4) BiU131 0.001(4) 0.003(4) BiU231 -0.017(7) 0.005(4) BiU112 0.004(6) -0.003(7) BiU222 0.022(9) -0.021(6) BiU332 0.005(5) 0.000(5) BiU122 0.004(4) 0.000(9) BiU132 0.002(3) -0.004(4) BiU232 0.013(4) -0.007(7) _reflns_number_gt 700 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_all 0.073 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_wR_factor_all Main 'Main reflections' 265 0.066 Sat1 '1st-order satellites' 350 0.086 Sat2 '2nd-order satellites' 85 0.133