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_Bi2Sr2 loop_ _publ_author_name 'Lee, P.' 'Graafsma, H.' 'Gao, Y.' 'Sheu, H.S.' 'Coppens, P.' 'Golden, S.J.' 'Lange, F.F.' _publ_section_title ;Modulated structure of an 800 A epitactic film of the superconductor Bi~2~Sr~2~CaCu~2~O~8~ as studied by synchrotron radiation ; _journal_name_full 'Acta Cryst. A' _journal_volume 47 _journal_year 1991 _journal_page_first 57 _journal_page_last 59 _journal_paper_doi https://doi.org/10.1107/S0108767390012788 _cell_length_a 5.420(1) _cell_length_b 5.409(2) _cell_length_c 30.76(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 901.8(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 6.566 _exptl_absorpt_coefficient_mu 80.66 _cell_measurement_temperature 293 _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_structural 'Bi2 Sr2 Ca Cu2 O8' _chemical_formula_sum 'Bi2.23 Ca0.87 Cu2 O8 Sr1.55' _chemical_formula_weight 891.8 _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 ? _diffrn_source 'Synchrotron 1.4 \AA' _diffrn_radiation_wavelength 1.4 _diffrn_reflns_satellite_order_max 2 _exptl_special_details ; Sample: thin film (average thickness 800\%A). Twinned sample: 2 domains. Wave vector estimated from: 1) Petricek, Gao, Lee & Coppens Phys. Rev. (1990) B42, 387-392 2) Gao, Coppens, Cox & Moodenbaugh Acta Cryst. (1993) A49, 141-148 ; _refine_special_details ; 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 Cu Ca 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 0.95(3) 0.497(4) 0.2323(7) 0.0524(1) ? Uani 'Bi on Sr sites' Bi/Sr Bi 8 0.10(2) 0 0.2516(8) 0.1408(3) ? Uani 'Sr on Sr sites' Sr/Sr Sr 8 0.775 0 0.2516(8) 0.1408(3) ? Uani . Cu Cu 8 1 0.5 0.249(1) 0.1973(4) ? Uani 'Bi on Ca sites' Bi/Ca Bi 4 0.13(2) 0 0.25 0.25 ? Uani 'Ca on Ca sites' Ca/Ca Ca 4 0.87 0 0.25 0.25 ? Uani . O1 O 8 1 0.75 0 0.198(1) 0.01 Uiso . O2 O 8 1 0.25 0.5 0.201(1) 0.01 Uiso . O3 O 8 1 0.52(1) 0.304(9) 0.109(2) 0.01 Uiso . O4 O 8 1 -0.02(2) 0.196(9) 0.057(2) 0.01 Uiso _refine_ls_mod_func_description 'Displacive modulation: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 0.21 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 0.21 0 0 2 0.42 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 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 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/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 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 Cux1 Cu x 1 Cux2 Cu x 2 Cuy1 Cu y 1 Cuy2 Cu y 2 Cuz1 Cu z 1 Cuz2 Cu z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bi/Bix1 0.004(6) 0.0629(13) Bi/Bix2 0.002(4) 0.0055(18) Bi/Biy1 -0.0092(18) 0.0018(18) Bi/Biy2 0.009(4) 0.007(6) Bi/Biz1 -0.0049(2) -0.0010(7) Bi/Biz2 -0.0010(3) -0.0013(3) Bi/Srx1 0 0.0461(18) Bi/Srx2 0 0.018(4) Bi/Sry1 0.0037(18) 0 Bi/Sry2 -0.002(7) 0 Bi/Srz1 -0.0072(3) 0 Bi/Srz2 -0.0013(7) 0 Sr/Srx1 0 0.0461(18) Sr/Srx2 0 0.018(4) Sr/Sry1 0.0037(18) 0 Sr/Sry2 -0.002(7) 0 Sr/Srz1 -0.0072(3) 0 Sr/Srz2 -0.0013(7) 0 Bi/Cax1 0 0 Bi/Cax2 0 -0.002(6) Bi/Cay1 0.006(4) 0 Bi/Cay2 0 0 Bi/Caz1 -0.0088(7) 0 Bi/Caz2 0 0 Ca/Cax1 0 0 Ca/Cax2 0 -0.002(6) Ca/Cay1 0.006(4) 0 Ca/Cay2 0 0 Ca/Caz1 -0.0088(7) 0 Ca/Caz2 0 0 Cux1 0 0.0111(18) Cux2 0 0.000(4) Cuy1 -0.002(4) 0 Cuy2 -0.002(13) 0 Cuz1 -0.0091(7) 0 Cuz2 -0.0007(7) 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 Bi 0.102(6) 0.050(4) 0.060(3) -0.018(6) 0.007(6) 0.000(2) Bi/Sr Bi 0.042(6) 0.035(5) 0.084(6) 0 0 0.003(3) Sr/Sr Sr 0.042(6) 0.035(5) 0.084(6) 0 0 0.003(3) Cu Cu 0.004(7) 0.028(8) 0.082(9) 0 0 0.003(4) Bi/Ca Bi 0.057(11) 0.023(9) 0.076(10) 0 0 0.005(5) Ca/Ca Ca 0.057(11) 0.023(9) 0.076(10) 0 0 0.005(5) _reflns_number_gt 419 _refine_ls_R_factor_gt 0.117 _refine_ls_wR_factor_gt 0.131 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 187 0.136 0.148 Sat1 '1st-order satellites' 183 0.090 0.115 Sat2 '2nd-order satellites' 49 0.099 0.114