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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_Bi2Sr2CaCu2O8py loop_ _publ_author_name 'Gao, Y.' 'Coppens, P.' 'Cox, D.E.' 'Moodenbaugh, A.R.' _publ_section_title ;Combined X-ray single crystal and neutron powder refinement of modulated structures and application to the incommensurately modulated structure of Bi~2~Sr~2~CaCu~2~O~8+y~ ; _journal_name_full 'Acta Cryst. A' _journal_volume 49 _journal_year 1993 _journal_page_first 141 _journal_page_last 148 _journal_paper_doi https://doi.org/10.1107/S010876739200552X _cell_length_a 5.4150(3) _cell_length_b 5.4149(5) _cell_length_c 30.861(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 904.90(18) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 6.3320 _exptl_absorpt_coefficient_mu ? _cell_measurement_temperature ? _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'M:A 2 a a:1 1 1' _space_group_ssg_name X2aa(\a00)000 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,-x2,-x3,x4 3 1/2+x1,-x2,x3,x4 4 1/2+x1,x2,-x3,x4 5 x1,1/2+x2,1/2+x3,1/2+x4 6 x1,1/2-x2,1/2-x3,1/2+x4 7 1/2+x1,1/2-x2,1/2+x3,1/2+x4 8 1/2+x1,1/2+x2,1/2-x3,1/2+x4 _space_group_name_H-M_alt 'A 2 a a' _chemical_formula_sum 'Bi1.98 Ca0.96 Cu2 O8.14 Sr1.75' _chemical_formula_weight 862.9 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature ? _diffrn_ambient_pressure ? _diffrn_radiation_type ? _diffrn_source 'X-rays and neutrons (\l=2.373 \%A)' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ; Measured composition Bi2.12(10) Sr1.79(10) Ca0.92(5) Cu2 Superspace group taken from: Petricek, Gao, Lee & Coppens Phys. Rev. (1990) B42, 387-392 ; _refine_special_details ; A combined refinement using single crystal X-ray and powder neutrons. WARNING: The published displacement parameters have been converted to relative units. 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. ; loop_ _atom_type_symbol Bi Sr Ca 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 on Bi sites' Bi/Bi Bi 8 0.93(1) 0.504(2) 0.2333(4) 0.0523(1) ? Uani 'Sr on Sr sites' Sr/Sr Sr 8 0.875 0.00 0.2527(5) 0.1408(1) ? Uani 'Bi on Sr sites' Bi/Sr Bi 8 0.04(1) 0.00 0.2527(5) 0.1408(1) ? Uani . Cu Cu 8 1 0.50 0.2502(6) 0.1966(1) ? Uani 'Ca on Ca sites' Ca/Ca Ca 4 0.96(4) 0.00 0.25 0.25 ? Uani 'Sr on Ca sites' Sr/Ca Sr 4 0.00 0.00 0.25 0.25 ? Uani 'Bi on Ca sites' Bi/Ca Bi 4 0.04 0.00 0.25 0.25 ? Uani . O(1) O 8 1 0.75 0.00 0.1983(5) 0.002(5) Uiso . O(2) O 8 1 0.25 0.50 0.1980(5) 0.004(6) Uiso . O(3) O 8 1 0.51(1) 0.277(3) 0.1163(6) 0.004(7) Uiso . O(4) O 8 1 0.03(1) 0.151(2) 0.0571(6) 0.018(7) Uiso _refine_ls_mod_func_description ; Displacive modulation for Bi, Sr, Cu, Ca, O(1), O(2) and O(3) sites:Fourier series. Up to 2nd-order harmonics. Modulation of O(4) atoms described by a sawtooth function. Modulation of temperature factors for Bi sites:Fourier series. Up to 2nd-order harmonics. ; _refine_ls_F_calc_details 'Bessel functions' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.2095(5) 0 0 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 0.2095 0 0 2 0.419 0 0 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 Bi/Bix1 Bi/Bi x 1 Bi/Bix2 Bi/Bi x 2 Bi/Biy1 Bi/Bi y 1 Bi/Biy2 Bi/Bi y 2 Bi/Biz1 Bi/Bi z 1 Bi/Biz2 Bi/Bi z 2 Sr/Srx1 Sr/Sr x 1 Sr/Srx2 Sr/Sr x 2 Sr/Sry1 Sr/Sr y 1 Sr/Sry2 Sr/Sr y 2 Sr/Srz1 Sr/Sr z 1 Sr/Srz2 Sr/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 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 O(1)x1 O(1) x 1 O(1)x2 O(1) x 2 O(1)y1 O(1) y 1 O(1)y2 O(1) y 2 O(1)z1 O(1) z 1 O(1)z2 O(1) z 2 O(2)x1 O(2) x 1 O(2)x2 O(2) x 2 O(2)y1 O(2) y 1 O(2)y2 O(2) y 2 O(2)z1 O(2) z 1 O(2)z2 O(2) z 2 O(3)x1 O(3) x 1 O(3)x2 O(3) x 2 O(3)y1 O(3) y 1 O(3)y2 O(3) y 2 O(3)z1 O(3) z 1 O(3)z2 O(3) z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Bi/Bix1 .0591(18) .013(4) Bi/Bix2 .0148(18) -.0037(18) Bi/Biy1 .0129(18) -.0074(18) Bi/Biy2 .000(4) -.0203(18) Bi/Biz1 -.0006(3) -.0052(3) Bi/Biz2 -.0023(3) -.0016(3) Sr/Srx1 .0425(18) 0 Sr/Srx2 .0203(18) 0 Sr/Sry1 0 .006(4) Sr/Sry2 0 .000(6) Sr/Srz1 0 -.0068(3) Sr/Srz2 0 -.0019(3) Bi/Srx1 .0425(18) 0 Bi/Srx2 .0203(18) 0 Bi/Sry1 0 .006(4) Bi/Sry2 0 .000(6) Bi/Srz1 0 -.0068(3) Bi/Srz2 0 -.0019(3) Cux1 .0111(18) 0 Cux2 -.0018(18) 0 Cuy1 0 -.006(4) Cuy2 0 .018(4) Cuz1 0 -.0087(3) Cuz2 0 -.0026(3) Ca/Cax1 0 0 Ca/Cax2 -.0055(18) 0 Ca/Cay1 0 -.004(6) Ca/Cay2 0 0 Ca/Caz1 0 -.0087(3) Ca/Caz2 0 0 Sr/Cax1 0 0 Sr/Cax2 -.0055(18) 0 Sr/Cay1 0 -.004(6) Sr/Cay2 0 0 Sr/Caz1 0 -.0087(3) Sr/Caz2 0 0 Bi/Cax1 0 0 Bi/Cax2 -.0055(18) 0 Bi/Cay1 0 -.004(6) Bi/Cay2 0 0 Bi/Caz1 0 -.0087(3) Bi/Caz2 0 0 O(1)x1 .013(7) 0 O(1)x2 -.028(7) 0 O(1)y1 -.002(11) 0 O(1)y2 -.002(11) 0 O(1)z1 0 -.0130(13) O(1)z2 0 -.0023(16) O(2)x1 .007(6) 0 O(2)x2 .028(9) 0 O(2)y1 .011(11) 0 O(2)y2 .006(11) 0 O(2)z1 0 -.0026(16) O(2)z2 0 .0087(16) O(3)x1 .096(7) .039(13) O(3)x2 .039(11) .033(15) O(3)y1 .013(11) .042(11) O(3)y2 .044(11) .018(17) O(3)z1 -.0100(19) -.0075(13) O(3)z2 -.0084(19) .002(2) loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O(4) -0.270(6) 0.022(9) 0.014(2) 0.42(2) 1.07(2) 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 Bi 0.072(3) 0.021(2) 0.012(2) -0.006(3) 0.009(3) -0.004(2) Sr/Sr Sr 0.025(3) 0.006(1) 0.023(2) 0 0 0.005(3) Bi/Sr Bi 0.025(3) 0.006(1) 0.023(2) 0 0 0.005(3) Cu Cu 0.013(2) -0.001(3) 0.029(3) 0 0 -0.003(3) Ca/Ca Ca 0.007(3) 0.004(2) 0.019(5) 0 0 -0.006(6) Sr/Ca Sr 0.007(3) 0.004(2) 0.019(5) 0 0 -0.006(6) Bi/Ca Bi 0.007(3) 0.004(2) 0.019(5) 0 0 -0.006(6) 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 Bi/BiU111 Bi/Bi U11 1 Bi/BiU112 Bi/Bi U11 2 Bi/BiU221 Bi/Bi U22 1 Bi/BiU222 Bi/Bi U22 2 Bi/BiU331 Bi/Bi U33 1 Bi/BiU332 Bi/Bi U33 2 Bi/BiU121 Bi/Bi U12 1 Bi/BiU122 Bi/Bi U12 2 Bi/BiU131 Bi/Bi U13 1 Bi/BiU132 Bi/Bi U13 2 Bi/BiU231 Bi/Bi U23 1 Bi/BiU232 Bi/Bi U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos Bi/BiU111 -0.032(4) 0.053(5) Bi/BiU112 -0.013(8) 0.055(4) Bi/BiU221 0.025(4) -0.001(4) Bi/BiU222 0.004(5) -0.013(3) Bi/BiU331 0.004(4) -0.006(2) Bi/BiU332 -0.002(5) -0.009(4) Bi/BiU121 -0.007(3) 0.024(5) Bi/BiU122 0.025(5) 0.020(6) Bi/BiU131 -0.002(2) 0.003(4) Bi/BiU132 0.026(3) -0.008(5) Bi/BiU231 -0.004(5) -0.005(2) Bi/BiU232 -0.028(3) 0.001(5) _reflns_number_gt 2001 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_all 0.092 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt All-XR 'All reflections X-ray single-crystal data' 662 0.076 Main-XR 'Main reflections X-ray single-crystal data' 412 0.073 Sat1-XR '1st-order satellites X-ray single-crystal data' 189 0.072 Sat2-XR '2nd-order satellites X-ray single-crystal data' 61 0.154 All-N 'All reflections neutron powder data' 256 0.084 Main-N 'Main reflections neutron powder data' 145 0.060 Sat1-N '1st-order satellites neutron powder data' 111 0.216