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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_global loop_ _publ_author_name 'Jakubowicz, N.' 'Grebille, D.' 'Hervieu, M.' 'Leligny, H.' _publ_section_title ;Simple and double modulation un Bi~(2-x)~Pb~x~Sr~2~CaCu~2~O~8+\d~ ; _journal_name_full 'Physical Review B' _journal_volume 63 _journal_year 2001 _journal_page_first 214511 _journal_page_last ? _journal_paper_doi https://doi.org/10.1103/PhysRevB.63.214511 _publ_contact_author_name ? _publ_contact_author_email ? data_mod1012466836_A _exptl_crystal_type_of_structure mod _diffrn_ambient_temperature 294 _diffrn_source x-ray _diffrn_reflns_satellite_order_max 2 _refine_special_details 'Crystal A' _chemical_formula_sum 'Bi1.69 Pb0.4 Sr2.0 Ca0.88 Cu2.05 O8.031' _cell_length_a 5.4031(7) _cell_length_b 5.3759(5) _cell_length_c 30.779(5) _cell_formula_units_Z 4 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.110(1) 0 _space_group_crystal_system orthorhombic _space_group_ssg_name 'Bbmb(0 \b 1)00s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,x3,x4 3 x1,-x2,x3,-x4+1/2 4 -x1,-x2+1/2,x3,-x4+1/2 5 -x1,-x2,-x3,-x4 6 x1,-x2+1/2,-x3,-x4 7 -x1,x2,-x3,x4+1/2 8 x1,x2+1/2,-x3,x4+1/2 9 x1+1/2,x2,x3+1/2,x4 10 -x1+1/2,x2+1/2,x3+1/2,x4 11 x1+1/2,-x2,x3+1/2,-x4+1/2 12 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 13 -x1+1/2,-x2,-x3+1/2,-x4 14 x1+1/2,-x2+1/2,-x3+1/2,-x4 15 -x1+1/2,x2,-x3+1/2,x4+1/2 16 x1+1/2,x2+1/2,-x3+1/2,x4+1/2 _reflns_number_total 10170 _reflns_number_gt 1193 _refine_ls_R_factor_gt 0.062 _refine_ls_wR_factor_gt 0.070 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 400 0.069 Sat1 '1st-order satellites' 602 0.052 Sat2 '2nd-order satellites' 191 0.095 loop_ _atom_type_symbol Bi Sr Ca Cu O loop_ _atom_site_label _atom_site_type_symbol _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 Bi1 Bi 0.511(1) 0.2287(1) 0.5225(2) 0.05137(4) 0.0172(1) Uani Sr Sr 0.488(2) 0.2528(2) 0.007(1) 0.13901(3) 0.0195(4) Uani Ca Ca 0.864(2) 0.25 0 0.25 0.0168(5) Uani Cu Cu 1 0.2506(3) 0.5 0.19597(4) 0.0139(4) Uani OC1 O 1 0 0.25 0.1975(2) 0.023(1) Uiso OC2 O 1 0.5 0.25 0.1989(2) 0.024(1) Uiso OS O 0.52(1) 0.299(3) 0.452(4) 0.1163(2) 0.032(2) Uiso OB O 0.44(1) 0.138(4) 0.113(4) 0.0547(3) 0.029(2) Uiso loop_ _atom_site_aniso_label _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 Bi1 0.0229(3) 0.0182(3) 0.0104(3) 0 -0.0005(2) 0 Sr 0.0136(6) 0.022(1) 0.0232(6) 0.003(2) 0.0034(6) -0.008(1) Ca 0.011(1) 0.0141(9) 0.0249(7) 0 0 0 Cu 0.0111(9) 0.0071(7) 0.0235(6) 0 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 0.110 0 2 0 0.220 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 Bi1x2 Bi1 x 2 Bi1y1 Bi1 y 1 Bi1y2 Bi1 y 2 Bi1z1 Bi1 z 1 Bi1z2 Bi1 z 2 Sry1 Sr y 1 Sry2 Sr y 2 Srz1 Sr z 1 Srz2 Sr z 2 Caz1 Ca z 1 Cuy1 Cu y 1 Cuy2 Cu y 2 Cuz1 Cu z 1 Cuz2 Cu z 2 OC1y1 OC1 y 1 OC1z1 OC1 z 1 OC2y1 OC2 y 1 OC2z1 OC2 z 1 OSx1 OS x 1 OSy1 OS y 1 OSz1 OS z 1 OBx1 OB x 1 OBy1 OB y 1 OBz1 OB z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Bi1x2 0.0007(2) 0.0023(2) Bi1y1 -0.0183(3) 0.0372(6) Bi1y2 -0.0141(2) -0.0039(5) Bi1z1 0.00860(3) 0.00242(6) Bi1z2 0.00282(4) 0.00099(4) Sry1 -0.007(9) 0.023(1) Sry2 -0.0033(6) -0.011(1) Srz1 0.00871(7) 0 Srz2 -0.0009(2) 0.00032(5) Caz1 0.0093(1) 0 Cuy1 0 0.0087(2) Cuy2 -0.0020(4) 0 Cuz1 0.00869(7) 0 Cuz2 0 0.00029(8) OC1y1 0 0.010(2) OC1z1 0.0095(4) 0 OC2y1 0 0.010(2) OC2z1 0.0089(4) 0 OSx1 -0.025(2) 0.035(6) OSy1 0.026(2) -0.005(5) OSz1 0.0068(3) 0 OBx1 0.004(3) 0.022(5) OBy1 -0.038(3) 0 OBz1 0.0104(5) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Bi1o1 Bi1 1 Sro1 Sr 1 Cao2 Ca 2 OSo1 OS 1 OBo1 OB 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Bi1o1 -0.327(9) 0 Sro1 0 0.21(1) Cao2 0 -0.026(4) OSo1 0.05(1) -0.43(3) OBo1 0.11(2) 0.38(1) 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 Bi1U111 Bi1 U11 1 Bi1U221 Bi1 U22 1 Bi1U331 Bi1 U33 1 Bi1U121 Bi1 U12 1 Bi1U131 Bi1 U13 1 Bi1U231 Bi1 U23 1 SrU111 Sr U11 1 SrU221 Sr U22 1 SrU331 Sr U33 1 SrU121 Sr U12 1 SrU131 Sr U13 1 SrU231 Sr U23 1 CuU221 Cu U22 1 CuU331 Cu U33 1 CuU131 Cu U13 1 CuU231 Cu U23 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos Bi1U111 -0.0036(3) -0.006(1) Bi1U221 0 -0.0093(6) Bi1U331 -0.0040(2) -0.0053(5) Bi1U121 0.0031(7) 0 Bi1U131 0 -0.0020(7) Bi1U231 -0.0027(3) -0.0013(1) SrU111 -0.0015(6) 0 SrU221 -0.0154(7) -0.010(2) SrU331 -0.0027(7) -0.009(2) SrU121 0 -0.002(1) SrU131 0 -0.006(2) SrU231 0 0.007(1) CuU221 -0.0031(7) 0 CuU331 -0.002(1) 0 CuU131 0.0023(9) 0 CuU231 0 0.0041(5) data_mod1012466836_B _exptl_crystal_type_of_structure mod _diffrn_ambient_temperature 294 _diffrn_source x-ray _diffrn_reflns_satellite_order_max 2 _refine_special_details 'Crystal B' _chemical_formula_sum 'Bi1.8 Pb0.2 Sr2.0 Ca0.9 Cu2.0 O8.1' _cell_length_a 5.395(1) _cell_length_b 5.405(1) _cell_length_c 30.772(5) _cell_formula_units_Z 4 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume ? _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.200(3) 1 2 0 0.150(2) 0 _space_group_crystal_system orthorhombic _space_group_ssg_name 'Bbmb(0 \b 1,0 \g 0)000,00s' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1,x2+1/2,x3,x4,x5 3 x1,-x2,x3,-x4,-x5+1/2 4 -x1,-x2+1/2,x3,-x4,-x5+1/2 5 -x1,-x2,-x3,-x4,-x5 6 x1,-x2+1/2,-x3,-x4,-x5 7 -x1,x2,-x3,x4,x5+1/2 8 x1,x2+1/2,-x3,x4,x5+1/2 9 x1+1/2,x2,x3+1/2,x4+1/2,x5 10 -x1+1/2,x2+1/2,x3+1/2,x4+1/2,x5 11 x1+1/2,-x2,x3+1/2,-x4+1/2,-x5+1/2 12 -x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,-x5+1/2 13 -x1+1/2,-x2,-x3+1/2,-x4+1/2,-x5 14 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,-x5 15 -x1+1/2,x2,-x3+1/2,x4+1/2,x5+1/2 16 x1+1/2,x2+1/2,-x3+1/2,x4+1/2,x5+1/2 _reflns_number_total 7284 _reflns_number_gt 1752 _refine_ls_R_factor_gt 0.063 _refine_ls_wR_factor_gt 0.061 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 404 0.044 Sat1 '1st-order satellites' 911 0.062 Sat2 '2nd-order satellites' 437 0.132 loop_ _atom_type_symbol Bi Sr Ca Cu O loop_ _atom_site_label _atom_site_type_symbol _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 Bi1 Bi 0.5131(9) 0.2267(1) 0.5169(5) 0.051492(9) 0.0105(2) Uani Sr Sr 1 0.25259(9) 0 0.14017(1) 0.0085(3) Uani Ca Ca 0.894(1) 0.25 0 0.25 0.0124(2) Uani Cu Cu 1 0.2498(1) 0.5 0.19657(3) 0.0123(1) Uani OC1 O 1 0 0.25 0.1974(1) 0.0056(9) Uiso OC2 O 1 0.5 0.25 0.1994(1) 0.0089(9) Uiso OS O 1 0.2737(8) 0.5 0.1184(1) 0.015(1) Uiso OB O 0.522(7) 0.145(3) 0.103(4) 0.0575(6) 0.021(1) Uiso loop_ _atom_site_aniso_label _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 Bi1 0.0160(1) 0.0077(1) 0.0078(1) 0 0 0.0050(4) Sr 0.0087(2) 0.0089(3) 0.0079(2) 0 0.0024(2) 0 Ca 0.0083(5) 0.0176(7) 0.0119(6) 0 0 0 Cu 0.0015(3) 0.0087(4) 0.0047(4) 0 -0.0006(3) 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 0.200 1 2 0 0.150 0 3 0 0.400 2 4 0 0.350 1 5 0 0.050 1 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 Bi1x1 Bi1 x 1 Bi1x3 Bi1 x 3 Bi1x4 Bi1 x 4 Bi1x5 Bi1 x 5 Bi1y1 Bi1 y 1 Bi1y2 Bi1 y 2 Bi1y3 Bi1 y 3 Bi1y4 Bi1 y 4 Bi1y5 Bi1 y 5 Bi1z1 Bi1 z 1 Bi1z2 Bi1 z 2 Bi1z3 Bi1 z 3 Bi1z4 Bi1 z 4 Bi1z5 Bi1 z 5 Srx5 Sr x 5 Sry1 Sr y 1 Sry2 Sr y 2 Sry3 Sr y 3 Sry4 Sr y 4 Sry5 Sr y 5 Srz1 Sr z 1 Srz2 Sr z 2 Srz4 Sr z 4 Cax2 Ca x 2 Cay3 Ca y 3 Cay4 Ca y 4 Cay5 Ca y 5 Caz1 Ca z 1 Caz2 Ca z 2 Cuy1 Cu y 1 Cuy2 Cu y 2 Cuy3 Cu y 3 Cuy4 Cu y 4 Cuy5 Cu y 5 Cuz1 Cu z 1 Cuz2 Cu z 2 Cuz3 Cu z 3 Cuz4 Cu z 4 OC1y1 OC1 y 1 OC1z1 OC1 z 1 OC1z2 OC1 z 2 OC2y1 OC2 y 1 OC2y2 OC2 y 2 OC2z1 OC2 z 1 OC2z2 OC2 z 2 OSx3 OS x 3 OSy1 OS y 1 OSy3 OS y 3 OSz1 OS z 1 OSz2 OS z 2 OBx1 OB x 1 OBx2 OB x 2 OBy1 OB y 1 OBy2 OB y 2 OBz1 OB z 1 OBz2 OB z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_sin _atom_site_displace_Fourier_param_cos Bi1x1 0 -0.00450(9) Bi1x3 0 -0.0024(2) Bi1x4 0.005(3) 0.0021(3) Bi1x5 0 0.0035(3) Bi1y1 0.0302(8) -0.0049(4) Bi1y2 -0.04420(7) 0.02698(9) Bi1y3 0.0105(2) -0.0248(5) Bi1y4 -0.0070(2) -0.0177(2) Bi1y5 0 0.0175(3) Bi1z1 0 0.00350(1) Bi1z2 0.00607(2) 0.01061(1) Bi1z3 -0.0077(3) 0 Bi1z4 -0.00653(2) 0 Bi1z5 -0.00681(3) 0 Srx5 -0.0020(4) 0 Sry1 0.0415(1) 0 Sry2 0 0.0241(3) Sry3 0.0105(3) 0 Sry4 0 0.0115(3) Sry5 0 0 Srz1 0 -0.00685(3) Srz2 0.0063(3) 0 Srz4 0.00079(4) 0 Cax2 0.0010(6) 0 Cay3 -0.0029(7) 0 Cay4 0 0 Cay5 0 -0.007(1) Caz1 0 -0.00782(8) Caz2 0.00616(9) 0 Cuy1 0.0118(2) 0 Cuy2 0 0.0073(4) Cuy3 0 0 Cuy4 0 0.0012(5) Cuy5 0 -0.0058(6) Cuz1 0 -0.00862(4) Cuz2 0.00715(5) 0 Cuz3 0 -0.00066(8) Cuz4 0.00079(7) 0 OC1y1 0.013(1) 0 OC1z1 0 -0.0083(2) OC1z2 0.0074(3) 0 OC2y1 0.012(1) 0 OC2y2 0 0.023(2) OC2z1 0 -0.0075(2) OC2z2 0.0071(3) 0 OSx3 0 0.009(3) OSy1 0.076(1) 0 OSy3 0.034(2) 0 OSz1 0 -0.0051(2) OSz2 0.0052(3) 0 OBx1 0.008(1) -0.011(2) OBx2 -0.006(3) 0.005(3) OBy1 0.029(2) 0.062(2) OBy2 -0.037(3) 0.038(4) OBz1 0.023(3) -0.0050(3) OBz2 0.0058(3) 0.0011(6) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Bi1o1 Bi1 1 Bi1o2 Bi1 2 Bi1o3 Bi1 3 Bi1o4 Bi1 4 Bi1o5 Bi1 5 Cao4 Ca 4 Cao5 Ca 5 OBo1 OB 1 OBo2 OB 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_sin _atom_site_occ_Fourier_param_cos Bi1o1 0.564(2) 0 Bi1o2 0 0.0468(2) Bi1o3 -0.033(2) 0 Bi1o4 0.023(2) -0.219(2) Bi1o5 0.057(2) -0.207(2) Cao4 0.021(6) 0 Cao5 -0.056(7) 0 OBo1 0.54(1) -0.14(1) OBo2 0 0.15(2) 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 Bi1U111 Bi1 U11 1 Bi1U221 Bi1 U22 1 Bi1U331 Bi1 U33 1 Bi1U121 Bi1 U12 1 Bi1U131 Bi1 U13 1 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_sin _atom_site_U_Fourier_param_cos Bi1U111 0 0.0064(1) Bi1U221 0.0133(2) 0.0242(2) Bi1U331 -0.0193(1) 0 Bi1U121 0 0.0013(3) Bi1U131 0 -0.0022(1)