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求一個(gè)鈣鈦礦甲胺鉛碘的cif結(jié)構(gòu)
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Methylammonium lead iodide Chemical Formula: CH3NH3PbI3 IUPAC: methanaminium lead(II) iodide Alternate Names: Methanaminium triiodoplumbate(II), MAPI, (MA)PbI3, MAPbI3, (CH3NH3)PbI3 ~~~~~~~~~~~~~MAPI.cif~~~~~~~~~~~~~~~~~~~ #(C) 2016 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved. data_291372-ICSD _database_code_ICSD 291372 _audit_creation_date 2015-08-01 _chemical_name_systematic 'Methylammonium lead iodide' _chemical_formula_structural '(C H3 N H3) Pb I3' _chemical_formula_sum 'C1 H6 I3 N1 Pb1' _chemical_name_mineral Perovskite _exptl_crystal_density_diffrn 4.32 _publ_section_title ; Role of hydrogen-bonding and its interplay with octahedral tilting in CH3 NH3 Pb I3 ; loop_ _citation_id _citation_journal_full _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'ChemComm - Chemical Communications' 2015 51 6434 6437 CHCOFS loop_ _publ_author_name 'Lee, Jung-Hoon' 'Bristowe, Nicholas C.' 'Bristowe, Paul D.' 'Cheetham, Anthony K.' _cell_length_a 8.844 _cell_length_b 12.592 _cell_length_c 8.563 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 953.61 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x+1/2, y, -z+1/2' 2 'x, -y+1/2, z' 3 '-x+1/2, y+1/2, z+1/2' 4 '-x, -y, -z' 5 '-x+1/2, -y, z+1/2' 6 '-x, y+1/2, -z' 7 'x+1/2, -y+1/2, -z+1/2' 8 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2 I1- -1 N3- -3 C2- -2 H1+ 1 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy _atom_site_attached_hydrogens Pb1 Pb2+ 4 b 0.5 0 0 . 1. 0 I1 I1- 4 c 0.476 0.25 0.938 . 1. 0 I2 I1- 8 d 0.176 0.017 0.172 . 1. 0 N1 N3- 4 c 0.953 0.75 0.023 . 1. 0 C1 C2- 4 c 0.908 0.25 0.075 . 1. 0 H1 H1+ 4 c 0.941 0.25 0.198 . 1. 0 H2 H1+ 8 d 0.842 0.178 0.048 . 1. 0 H3 H1+ 8 d 0.111 0.183 0.003 . 1. 0 H4 H1+ 4 c 0.978 0.75 0.142 . 1. 0 #End of TTdata_291372-ICSD |
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