#------------------------------------------------------------------------------ #$Date: 2019-11-04 18:08:33 +0200 (Mon, 04 Nov 2019) $ #$Revision: 223210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/72/4127267.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4127267 loop_ _publ_author_name 'Ke, Weijun' 'Spanopoulos, Ioannis' 'Tu, Qing' 'Hadar, Ido' 'Li, Xiaotong' 'Shekhawat, Gajendra S.' 'Dravid, Vinayak P.' 'Kanatzidis, Mercouri G.' _publ_section_title ; Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability. ; _journal_issue 21 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8627 _journal_page_last 8637 _journal_paper_doi 10.1021/jacs.9b03662 _journal_volume 141 _journal_year 2019 _chemical_formula_moiety 5%en/(FA)0.5(MA)0.5(Pb)0.5(Sn)0.5(I)3 _chemical_formula_sum 'C H0 I3 N0.96 Pb0.524 Sn0.433' _chemical_formula_weight 566.1 _chemical_name_common '5% ethylenediamonium formamidinium methylamonium lead tin iodide' _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _symmetry_cell_setting cubic _symmetry_Int_Tables_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 6.3063(4) _cell_length_b 6.3063(4) _cell_length_c 6.3063(4) _cell_measurement_reflns_used 1105 _cell_measurement_temperature 293 _cell_measurement_theta_max 58.884 _cell_measurement_theta_min 6.462 _cell_volume 250.80(3) _computing_cell_refinement 'SAINT V8.34A (Bruker, 2017)' _computing_data_collection 'APEX2 V2017.3 (Bruker, 2017)' _computing_data_reduction 'Bruker SAINT' _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker Kappa APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'MX optics' _diffrn_radiation_probe x-ray _diffrn_radiation_source microsource _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_unetI/netI 0.0131 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1481 _diffrn_reflns_theta_full 29.85 _diffrn_reflns_theta_max 29.85 _diffrn_reflns_theta_min 3.23 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 19.068 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.4868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Scale APEX3' _exptl_crystal_density_diffrn 3.7484 _exptl_crystal_description 'black polyhedron' _exptl_crystal_F_000 236 _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.018 _refine_diff_density_max 1.03 _refine_diff_density_min -0.73 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 2.51 _refine_ls_goodness_of_fit_ref 2.51 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 0 _refine_ls_number_parameters 8 _refine_ls_number_reflns 103 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0231 _refine_ls_R_factor_gt 0.0231 _refine_ls_shift/su_max 0.0476 _refine_ls_shift/su_mean 0.0216 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details w=1/(\s^2^(I)+0.0004I^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0690 _refine_ls_wR_factor_ref 0.0690 _reflns_number_gt 103 _reflns_number_total 103 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ja9b03662_si_003.cif _cod_data_source_block 5%_en_FA0.5MA0.5Pb0.5Sn0.5I3 _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 4127266--4127267.cif. ; _cod_original_sg_symbol_Hall '-P 4;2;3' _cod_original_formula_sum 'C1 H0 I3 N0.96 Pb0.524 Sn0.433' _cod_database_code 4127267 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,-z 14 -y,-x,-z 15 y,-x,z 16 -y,x,z 17 x,z,-y 18 -x,z,y 19 -x,-z,-y 20 x,-z,y 21 z,y,-x 22 z,-y,x 23 -z,y,x 24 -z,-y,-x 25 -x,-y,-z 26 x,y,-z 27 x,-y,z 28 -x,y,z 29 -z,-x,-y 30 -z,x,y 31 z,x,-y 32 z,-x,y 33 -y,-z,-x 34 y,-z,x 35 -y,z,x 36 y,z,-x 37 -y,-x,z 38 y,x,z 39 -y,x,-z 40 y,-x,-z 41 -x,-z,y 42 x,-z,-y 43 x,z,y 44 -x,z,-y 45 -z,-y,x 46 -z,y,-x 47 z,-y,-x 48 z,y,x loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Pb1 Pb 0 0 0 Uani 0.0281(2) 1 0.5236 d Sn1' Sn 0 0 0 Uani 0.092(2) 1 0.433 d I1 I 0.5 0 0 Uani 0.0873(5) 3 1 d C1 C 0.5 0.5 0.5 Uiso 0.5(4) 1 1 d N1 N 0.5 0.5 0.65(6) Uiso 0.17(8) 6 0.16 d 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 Pb1 Pb 0.0281(4) 0.0281(4) 0.0281(4) 0 0 0 Sn1' Sn 0.092(4) 0.092(4) 0.092(4) 0 0 0 I1 I 0.0274(6) 0.1173(9) 0.1173(9) 0 0 0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sn -0.6537 1.4246 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle Sn1' Pb1 I1 . 1_455 0 Sn1' Pb1 I1 . . 0 Sn1' Pb1 I1 . 5_545 0 Sn1' Pb1 I1 . 5_555 0 Sn1' Pb1 I1 . 9_554 0 Sn1' Pb1 I1 . 9_555 0 I1 Pb1 I1 1_455 . 180.0(5) I1 Pb1 I1 1_455 5_545 90 I1 Pb1 I1 1_455 5_555 90 I1 Pb1 I1 1_455 9_554 90 I1 Pb1 I1 1_455 9_555 90 I1 Pb1 I1 . 5_545 90 I1 Pb1 I1 . 5_555 90 I1 Pb1 I1 . 9_554 90 I1 Pb1 I1 . 9_555 90 I1 Pb1 I1 5_545 5_555 180.0(5) I1 Pb1 I1 5_545 9_554 90 I1 Pb1 I1 5_545 9_555 90 I1 Pb1 I1 5_555 9_554 90 I1 Pb1 I1 5_555 9_555 90 I1 Pb1 I1 9_554 9_555 180.0(5) Pb1 Sn1' I1 . 1_455 0 Pb1 Sn1' I1 . . 0 Pb1 Sn1' I1 . 5_545 0 Pb1 Sn1' I1 . 5_555 0 Pb1 Sn1' I1 . 9_554 0 Pb1 Sn1' I1 . 9_555 0 I1 Sn1' I1 1_455 . 180.0(5) I1 Sn1' I1 1_455 5_545 90 I1 Sn1' I1 1_455 5_555 90 I1 Sn1' I1 1_455 9_554 90 I1 Sn1' I1 1_455 9_555 90 I1 Sn1' I1 . 5_545 90 I1 Sn1' I1 . 5_555 90 I1 Sn1' I1 . 9_554 90 I1 Sn1' I1 . 9_555 90 I1 Sn1' I1 5_545 5_555 180.0(5) I1 Sn1' I1 5_545 9_554 90 I1 Sn1' I1 5_545 9_555 90 I1 Sn1' I1 5_555 9_554 90 I1 Sn1' I1 5_555 9_555 90 I1 Sn1' I1 9_554 9_555 180.0(5) Pb1 I1 Pb1 . 1_655 180.0(5) Pb1 I1 Sn1' . . 0.0(5) Pb1 I1 Sn1' . 1_655 180.0(5) Pb1 I1 N1 . 1_544 90 Pb1 I1 N1 . 1_554 90 Pb1 I1 N1 . 3_646 90 Pb1 I1 N1 . 3_656 90 Pb1 I1 N1 . 9_544 90 Pb1 I1 N1 . 9_545 90 Pb1 I1 N1 . 11_565 90 Pb1 I1 N1 . 11_566 90 Pb1 I1 Sn1' 1_655 . 180.0(5) Pb1 I1 Sn1' 1_655 1_655 0.0(5) Pb1 I1 N1 1_655 1_544 90 Pb1 I1 N1 1_655 1_554 90 Pb1 I1 N1 1_655 3_646 90 Pb1 I1 N1 1_655 3_656 90 Pb1 I1 N1 1_655 9_544 90 Pb1 I1 N1 1_655 9_545 90 Pb1 I1 N1 1_655 11_565 90 Pb1 I1 N1 1_655 11_566 90 Sn1' I1 Sn1' . 1_655 180.0(5) Sn1' I1 N1 . 1_544 90 Sn1' I1 N1 . 1_554 90 Sn1' I1 N1 . 3_646 90 Sn1' I1 N1 . 3_656 90 Sn1' I1 N1 . 9_544 90 Sn1' I1 N1 . 9_545 90 Sn1' I1 N1 . 11_565 90 Sn1' I1 N1 . 11_566 90 Sn1' I1 N1 1_655 1_544 90 Sn1' I1 N1 1_655 1_554 90 Sn1' I1 N1 1_655 3_646 90 Sn1' I1 N1 1_655 3_656 90 Sn1' I1 N1 1_655 9_544 90 Sn1' I1 N1 1_655 9_545 90 Sn1' I1 N1 1_655 11_565 90 Sn1' I1 N1 1_655 11_566 90 N1 I1 N1 1_544 1_554 110(6) N1 I1 N1 1_544 3_646 70(6) N1 I1 N1 1_544 3_656 180.0(5) N1 I1 N1 1_544 9_544 20(6) N1 I1 N1 1_544 9_545 90(6) N1 I1 N1 1_544 11_565 90(6) N1 I1 N1 1_544 11_566 160(6) N1 I1 N1 1_554 3_646 180.0(5) N1 I1 N1 1_554 3_656 70(6) N1 I1 N1 1_554 9_544 90(6) N1 I1 N1 1_554 9_545 160(6) N1 I1 N1 1_554 11_565 20(6) N1 I1 N1 1_554 11_566 90(6) N1 I1 N1 3_646 3_656 110(6) N1 I1 N1 3_646 9_544 90(6) N1 I1 N1 3_646 9_545 20(6) N1 I1 N1 3_646 11_565 160(6) N1 I1 N1 3_646 11_566 90(6) N1 I1 N1 3_656 9_544 160(6) N1 I1 N1 3_656 9_545 90(6) N1 I1 N1 3_656 11_565 90(6) N1 I1 N1 3_656 11_566 20(6) N1 I1 N1 9_544 9_545 110(6) N1 I1 N1 9_544 11_565 70(6) N1 I1 N1 9_544 11_566 180.0(5) N1 I1 N1 9_545 11_565 180.0(5) N1 I1 N1 9_545 11_566 70(6) N1 I1 N1 11_565 11_566 110(6) N1 C1 N1 . 3_656 180.0(5) N1 C1 N1 . 5_555 90 N1 C1 N1 . 7_665 90 N1 C1 N1 . 9_555 90 N1 C1 N1 . 11_566 90 N1 C1 N1 3_656 5_555 90 N1 C1 N1 3_656 7_665 90 N1 C1 N1 3_656 9_555 90 N1 C1 N1 3_656 11_566 90 N1 C1 N1 5_555 7_665 180.0(5) N1 C1 N1 5_555 9_555 90 N1 C1 N1 5_555 11_566 90 N1 C1 N1 7_665 9_555 90 N1 C1 N1 7_665 11_566 90 N1 C1 N1 9_555 11_566 180.0(5) I1 N1 I1 1_556 1_566 110(8) I1 N1 I1 1_556 5_556 71(4) I1 N1 I1 1_556 5_656 71(4) I1 N1 C1 1_556 . 125(4) I1 N1 N1 1_556 5_555 114(5) I1 N1 N1 1_556 7_665 114(5) I1 N1 N1 1_556 9_555 170(18) I1 N1 N1 1_556 11_566 80(12) I1 N1 I1 1_566 5_556 71(4) I1 N1 I1 1_566 5_656 71(4) I1 N1 C1 1_566 . 125(4) I1 N1 N1 1_566 5_555 114(5) I1 N1 N1 1_566 7_665 114(5) I1 N1 N1 1_566 9_555 80(12) I1 N1 N1 1_566 11_566 170(18) I1 N1 I1 5_556 5_656 110(8) I1 N1 C1 5_556 . 125(4) I1 N1 N1 5_556 5_555 170(18) I1 N1 N1 5_556 7_665 80(12) I1 N1 N1 5_556 9_555 114(5) I1 N1 N1 5_556 11_566 114(5) I1 N1 C1 5_656 . 125(4) I1 N1 N1 5_656 5_555 80(12) I1 N1 N1 5_656 7_665 170(18) I1 N1 N1 5_656 9_555 114(5) I1 N1 N1 5_656 11_566 114(5) C1 N1 N1 . 5_555 45(15) C1 N1 N1 . 7_665 45(15) C1 N1 N1 . 9_555 45(15) C1 N1 N1 . 11_566 45(15) N1 N1 N1 5_555 7_665 90(30) N1 N1 N1 5_555 9_555 60(15) N1 N1 N1 5_555 11_566 60(15) N1 N1 N1 7_665 9_555 60(15) N1 N1 N1 7_665 11_566 60(15) N1 N1 N1 9_555 11_566 90(30) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pb1 Sn1' . 0 Pb1 I1 1_455 3.1532(4) Pb1 I1 . 3.1532(4) Pb1 I1 5_545 3.1532(4) Pb1 I1 5_555 3.1532(4) Pb1 I1 9_554 3.1532(4) Pb1 I1 9_555 3.1532(4) Sn1' I1 1_455 3.1532(4) Sn1' I1 . 3.1532(4) Sn1' I1 5_545 3.1532(4) Sn1' I1 5_555 3.1532(4) Sn1' I1 9_554 3.1532(4) Sn1' I1 9_555 3.1532(4) I1 N1 1_544 3.9(2) I1 N1 1_554 3.9(2) I1 N1 3_646 3.9(2) I1 N1 3_656 3.9(2) I1 N1 9_544 3.9(2) I1 N1 9_545 3.9(2) I1 N1 11_565 3.9(2) I1 N1 11_566 3.9(2) C1 N1 . 0.9(3) C1 N1 3_656 0.9(3) C1 N1 5_555 0.9(3) C1 N1 7_665 0.9(3) C1 N1 9_555 0.9(3) C1 N1 11_566 0.9(3) N1 N1 5_555 1.3(3) N1 N1 7_665 1.3(3) N1 N1 9_555 1.3(3) N1 N1 11_566 1.3(3) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 0 1 8943.07 6934.11 94.14 o 0 1 1 246.41 282.42 2.94 o 1 1 1 5467.46 6800.84 107.09 o 0 0 2 27741.30 27945.90 451.88 o 0 1 2 6788.13 6392.80 47.36 o 1 1 2 426.09 403.04 3.24 o 0 2 2 16517.20 16834.00 172.99 o 1 2 2 5089.10 5014.51 37.66 o 2 2 2 10521.80 10527.70 152.98 o 0 0 3 2610.08 2589.77 37.66 o 0 1 3 42.71 35.01 0.59 o 1 1 3 1261.64 1380.06 10.30 o 0 2 3 2180.69 2193.50 17.06 o 1 2 3 140.85 139.15 0.88 o 2 2 3 1766.97 1743.09 14.42 o 0 3 3 31.67 27.07 0.88 o 1 3 3 302.64 303.90 2.94 o 2 3 3 87.14 92.96 1.18 o 3 3 3 52.31 45.31 1.77 o 0 0 4 7706.85 7896.41 123.86 o 0 1 4 3112.94 3114.32 24.42 o 1 1 4 821.47 830.80 6.47 o 0 2 4 5150.28 5351.94 42.95 o 1 2 4 2300.32 2354.13 14.12 o 2 2 4 3507.43 3606.21 32.95 o 0 3 4 1224.60 1217.96 10.59 o 1 3 4 372.54 388.33 2.65 o 2 3 4 952.68 947.59 6.47 o 3 3 4 208.52 221.53 2.65 o 0 4 4 1816.12 1859.29 25.59 o 1 4 4 1014.99 1054.97 10.59 o 2 4 4 1284.26 1300.33 15.00 o 3 4 4 478.40 476.89 5.30 o 4 4 4 513.48 490.12 9.41 o 0 0 5 243.34 257.42 4.71 o 0 1 5 8.39 7.65 0.59 o 1 1 5 134.74 142.39 1.77 o 0 2 5 260.36 274.48 2.65 o 1 2 5 30.44 37.36 0.59 o 2 2 5 256.22 262.12 2.94 o 0 3 5 20.43 20.01 0.59 o 1 3 5 16.32 14.42 0.59 o 2 3 5 41.05 43.25 0.88 o 3 3 5 5.40 5.59 0.88 o 0 4 5 234.42 226.23 2.94 o 1 4 5 103.52 109.44 1.18 o 2 4 5 204.55 198.87 2.06 o 3 4 5 80.14 84.43 1.18 o 4 4 5 133.23 128.27 2.35 o 0 5 5 29.91 25.01 1.77 o 1 5 5 10.23 8.83 0.88 o 2 5 5 38.16 35.60 1.18 o 3 5 5 19.69 20.30 1.18 o 4 5 5 46.36 45.89 2.94 o 5 5 5 23.30 27.65 3.24 o 0 0 6 1760.56 1863.12 36.77 o 0 1 6 1093.39 1101.46 11.18 o 1 1 6 646.10 640.75 6.47 o 0 2 6 1226.76 1295.03 12.65 o 1 2 6 795.41 800.50 5.88 o 2 2 6 867.80 885.81 9.12 o 0 3 6 509.21 500.71 5.59 o 1 3 6 324.32 325.67 2.94 o 2 3 6 385.51 378.33 2.94 o 3 3 6 181.41 185.34 2.94 o 0 4 6 468.70 473.06 5.59 o 1 4 6 339.30 346.85 3.24 o 2 4 6 345.40 347.73 3.24 o 3 4 6 182.78 182.10 2.65 o 4 4 6 153.26 156.80 7.94 o 0 5 6 137.93 132.09 2.94 o 1 5 6 102.47 104.73 2.06 o 2 5 6 112.77 106.79 2.94 o 3 5 6 68.49 67.37 2.94 o 4 5 6 64.49 57.07 2.65 o 0 6 6 131.92 140.62 7.65 o 1 6 6 109.24 116.79 5.00 o 2 6 6 102.31 109.14 6.77 o 0 0 7 8.52 12.94 2.35 o 0 1 7 3.40 2.35 0.88 o 1 1 7 9.05 8.83 0.88 o 0 2 7 17.20 18.83 1.18 o 1 2 7 6.24 6.18 0.59 o 2 2 7 25.09 27.65 1.47 o 0 3 7 8.76 6.77 0.88 o 1 3 7 3.89 2.65 0.59 o 2 3 7 14.75 13.83 0.88 o 3 3 7 10.74 10.00 1.47 o 0 4 7 35.20 34.42 1.77 o 1 4 7 24.60 25.59 1.47 o 2 4 7 35.91 34.13 2.06 o 3 4 7 25.42 21.77 2.35 o 0 5 7 18.46 12.36 2.94 o 1 5 7 14.40 14.42 2.06 o 2 5 7 20.08 17.06 2.06 o 0 0 8 402.65 408.63 17.36 o 0 1 8 327.98 315.37 10.00 o 1 1 8 267.38 250.36 8.24 o 0 2 8 287.80 288.01 9.12 o 1 2 8 238.00 235.06 5.59 o 2 2 8 209.06 204.17 7.06 o 0 3 8 168.42 161.81 5.88 o 1 3 8 141.37 125.33 4.12 o