#------------------------------------------------------------------------------ #$Date: 2019-11-04 18:08:33 +0200 (Mon, 04 Nov 2019) $ #$Revision: 223210 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/72/4127266.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_4127266 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 20%en/(FA)0.5(MA)0.5(Pb)0.5(Sn)0.5(I)3 _chemical_formula_sum 'C H0 I3 N2.503 Pb0.388 Sn0.412' _chemical_formula_weight 557.1 _chemical_name_common '20% 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 6.31150(10) _cell_length_b 6.31150(10) _cell_length_c 6.31150(10) _cell_measurement_reflns_used 2342 _cell_measurement_temperature 293 _cell_measurement_theta_max 68.555 _cell_measurement_theta_min 9.131 _cell_volume 251.419(7) _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 0.98 _diffrn_measured_fraction_theta_max 0.96 _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 0.0398 _diffrn_reflns_av_unetI/netI 0.0146 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 3394 _diffrn_reflns_theta_full 34.07 _diffrn_reflns_theta_max 34.46 _diffrn_reflns_theta_min 4.57 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 16.715 _exptl_absorpt_correction_T_max 0.7468 _exptl_absorpt_correction_T_min 0.5101 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Scale APEX3' _exptl_crystal_density_diffrn 3.6794 _exptl_crystal_description 'black polyhedron' _exptl_crystal_F_000 238 _exptl_crystal_size_max 0.016 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.014 _refine_diff_density_max 3.63 _refine_diff_density_min -3.23 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 4.47 _refine_ls_goodness_of_fit_ref 4.43 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 1 _refine_ls_number_parameters 8 _refine_ls_number_reflns 140 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0434 _refine_ls_R_factor_gt 0.0432 _refine_ls_shift/su_max 0.0489 _refine_ls_shift/su_mean 0.0127 _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 0.1181 _refine_ls_wR_factor_ref 0.1182 _reflns_number_gt 137 _reflns_number_total 140 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ja9b03662_si_004.cif _cod_data_source_block 20%_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 N2.503 Pb0.388 Sn0.412' _cod_database_code 4127266 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 0.038(3) 1 0.3885 d Sn1' Sn 0 0 0 Uani 0.035(5) 1 0.4124 d I1 I 0.5 0 0 Uani 0.0959(5) 3 1 d C1 C 0.5 0.5 0.5 Uiso 0.127(18) 1 1 d N1 N 0.616(7) 0.5 0.5 Uiso 0.127(18) 6 0.42(4) 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 0.038(5) 0.038(5) 0.038(5) 0 0 0 Sn1' Sn 0.035(8) 0.035(8) 0.035(8) 0 0 0 I1 I 0.0339(7) 0.1269(9) 0.1269(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 Sn1' 1_655 . 180.0(5) Pb1 I1 Sn1' 1_655 1_655 0.0(5) Sn1' I1 Sn1' . 1_655 180.0(5) N1 C1 N1 . 2_665 180.0(5) N1 C1 N1 . 5_555 90 N1 C1 N1 . 6_566 90 N1 C1 N1 . 9_555 90 N1 C1 N1 . 10_656 90 N1 C1 N1 2_665 5_555 90 N1 C1 N1 2_665 6_566 90 N1 C1 N1 2_665 9_555 90 N1 C1 N1 2_665 10_656 90 N1 C1 N1 5_555 6_566 180.0(5) N1 C1 N1 5_555 9_555 90 N1 C1 N1 5_555 10_656 90 N1 C1 N1 6_566 9_555 90 N1 C1 N1 6_566 10_656 90 N1 C1 N1 9_555 10_656 180.0(5) C1 N1 N1 . 2_665 0.0(5) C1 N1 N1 . 5_555 45(2) C1 N1 N1 . 6_566 45(2) C1 N1 N1 . 9_555 45(2) C1 N1 N1 . 10_656 45(2) N1 N1 N1 2_665 5_555 45(2) N1 N1 N1 2_665 6_566 45(2) N1 N1 N1 2_665 9_555 45(2) N1 N1 N1 2_665 10_656 45(2) N1 N1 N1 5_555 6_566 90(4) N1 N1 N1 5_555 9_555 60(2) N1 N1 N1 5_555 10_656 60(2) N1 N1 N1 6_566 9_555 60(2) N1 N1 N1 6_566 10_656 60(2) N1 N1 N1 9_555 10_656 90(4) 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 3.15575(10) Pb1 I1 . 3.15575(10) Pb1 I1 5_545 3.15575(10) Pb1 I1 5_555 3.15575(10) Pb1 I1 9_554 3.15575(10) Pb1 I1 9_555 3.15575(10) Sn1' I1 1_455 3.15575(10) Sn1' I1 . 3.15575(10) Sn1' I1 5_545 3.15575(10) Sn1' I1 5_555 3.15575(10) Sn1' I1 9_554 3.15575(10) Sn1' I1 9_555 3.15575(10) C1 N1 . 0.73(4) C1 N1 2_665 0.73(4) C1 N1 5_555 0.73(4) C1 N1 6_566 0.73(4) C1 N1 9_555 0.73(4) C1 N1 10_656 0.73(4) N1 N1 2_665 1.47(6) N1 N1 5_555 1.04(4) N1 N1 6_566 1.04(4) N1 N1 9_555 1.04(4) N1 N1 10_656 1.04(4) 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 1 1 217.07 236.14 5.51 o 1 1 1 7958.24 5955.38 137.84 o 0 1 2 4614.14 5569.71 52.71 o 1 1 2 366.42 346.54 3.23 o 0 2 2 15149.60 13275.60 354.48 o 1 2 2 3726.14 4461.36 36.58 o 2 2 2 9245.55 9083.28 133.00 o 0 0 3 1647.93 1986.07 32.54 o 0 1 3 20.62 23.94 0.27 o 1 1 3 1612.07 1193.07 9.68 o 0 2 3 1532.50 1753.83 13.72 o 1 2 3 95.06 111.61 0.67 o 2 2 3 1320.47 1453.01 11.03 o 0 3 3 14.63 17.75 0.27 o 1 3 3 323.48 241.79 2.02 o 2 3 3 56.60 72.21 0.67 o 3 3 3 41.57 30.93 0.67 o 0 0 4 6681.42 6736.95 104.08 o 0 1 4 2421.30 2469.24 20.17 o 1 1 4 699.48 702.23 5.65 o 0 2 4 4304.10 4263.55 34.43 o 1 2 4 1813.60 1904.04 10.49 o 2 2 4 2833.72 2778.00 21.78 o 0 3 4 950.10 964.19 8.20 o 1 3 4 296.31 316.96 1.88 o 2 3 4 745.00 745.40 4.30 o 3 3 4 159.37 178.32 1.61 o 0 4 4 1405.53 1413.47 18.96 o 1 4 4 788.91 826.22 7.40 o 2 4 4 965.75 982.34 8.61 o 3 4 4 364.23 356.63 3.36 o 4 4 4 361.53 363.08 5.78 o 0 0 5 145.71 191.22 3.36 o 0 1 5 3.45 4.44 0.13 o 1 1 5 127.79 113.50 1.08 o 0 2 5 177.01 204.27 1.88 o 1 2 5 20.77 26.36 0.27 o 2 2 5 185.42 194.32 1.75 o 0 3 5 13.96 12.37 0.27 o 1 3 5 9.78 9.68 0.13 o 2 3 5 30.43 31.47 0.27 o 3 3 5 3.73 3.50 0.13 o 0 4 5 173.68 173.07 1.88 o 1 4 5 79.52 87.01 0.67 o 2 4 5 151.88 146.04 1.08 o 3 4 5 59.53 63.20 0.54 o 4 4 5 94.76 87.41 1.08 o 0 5 5 23.33 18.42 0.54 o 1 5 5 8.44 6.86 0.27 o 2 5 5 28.84 24.74 0.40 o 3 5 5 16.05 16.00 0.40 o 4 5 5 32.24 30.53 0.54 o 5 5 5 16.34 17.75 0.94 o 0 0 6 1389.00 1439.69 25.28 o 0 1 6 831.68 839.53 7.13 o 1 1 6 525.26 505.36 4.44 o 0 2 6 937.23 955.85 8.34 o 1 2 6 596.73 616.30 4.03 o 2 2 6 643.07 670.09 6.19 o 0 3 6 376.08 371.29 3.77 o 1 3 6 248.88 245.82 1.75 o 2 3 6 280.48 278.90 2.15 o 3 3 6 132.10 133.13 1.61 o 0 4 6 330.95 343.99 3.63 o 1 4 6 240.37 257.52 1.88 o 2 4 6 237.34 244.88 1.88 o 3 4 6 125.06 125.60 1.08 o 4 4 6 98.06 96.02 1.34 o 0 5 6 94.51 91.98 1.21 o 1 5 6 72.04 71.68 0.67 o 2 5 6 75.88 72.75 0.67 o 3 5 6 45.68 45.59 0.54 o 4 5 6 40.45 38.59 0.54 o 5 5 6 20.15 20.31 0.67 o 0 6 6 83.17 91.98 1.75 o 1 6 6 68.77 76.65 1.21 o 2 6 6 62.82 64.95 1.21 o 3 6 6 40.01 42.76 1.08 o 4 6 6 29.45 28.91 0.94 o 5 6 6 15.46 15.73 0.81 o 0 0 7 3.82 6.86 0.40 o 0 1 7 1.07 1.61 0.13 o 1 1 7 4.59 7.80 0.27 o 0 2 7 10.53 14.12 0.40 o 1 2 7 4.26 3.90 0.13 o 2 2 7 16.75 18.02 0.40 o 0 3 7 6.49 4.84 0.27 o 1 3 7 2.38 1.48 0.13 o 2 3 7 10.88 8.88 0.27 o 3 3 7 8.03 6.99 0.40 o 0 4 7 23.73 23.26 0.54 o 1 4 7 17.54 17.21 0.27 o 2 4 7 23.97 23.53 0.40 o 3 4 7 17.10 16.81 0.40 o 4 4 7 19.69 17.89 0.67 o 0 5 7 12.83 8.88 0.40 o 1 5 7 10.07 8.07 0.27 o 2 5 7 13.39 10.49 0.27 o 3 5 7 10.78 9.68 0.40 o 4 5 7 11.82 10.49 0.40 o 5 5 7 7.96 7.93 0.94 o 0 6 7 18.95 17.08 0.67 o 1 6 7 16.83 15.87 0.40 o 2 6 7 16.42 15.87 0.54 o 3 6 7 12.45 12.10 0.54 o 0 7 7 7.66 5.51 0.94 o 1 7 7 7.00 4.84 1.08 o 0 0 8 273.70 288.18 5.38 o 0 1 8 218.91 226.19 2.29 o 1 1 8 183.39 180.74 2.02 o 0 2 8 189.59 204.81 2.29 o 1 2 8 154.86 163.52 1.34 o 2 2 8 133.60 139.45 1.75 o 0 3 8 107.04 112.56 1.48 o 1 3 8 91.31 92.52 0.94 o 2 3 8 78.45 82.43 0.94 o 3 3 8 49.16 50.29 1.08 o 0 4 8 70.62 77.05 1.21 o 1 4 8 60.54 67.78 0.81 o 2 4 8 52.16 57.02 0.81 o 3 4 8 33.73 36.71 0.81 o 4 4 8 23.05 23.94 1.08 o 0 5 8 31.24 34.29 0.81 o 1 5 8 27.89 29.58 0.67 o 2 5 8 24.36 24.88 0.67 o 3 5 8 17.06 19.63 1.21 o 0 6 8 18.59 19.90 1.34 o 1 6 8 16.78 19.90 1.34 o 0 0 9 0.37 1.21 0.54 o 0 1 9 0.34 0.54 0.27 < 1 1 9 0.35 0.94 0.27 o 0 2 9 0.70 1.08 0.27 o 1 2 9 0.69 0.54 0.27 < 2 2 9 1.71 1.61 0.54 o 0 3 9 1.50 0.67 0.40 < 1 3 9 1.38 0.94 0.27 o 2 3 9 2.43 1.75 0.40 o 0 4 9 3.47 3.50 0.54 o 1 4 9 3.32 2.56 0.54 o 0 0 10 51.33 64.14 5.38 o