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tomwangchy金蟲 (小有名氣)
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rlafite
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【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
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#------------------------------------------------------------------------------ #$Date: 2023-12-04 15:51:04 +0200 (Mon, 04 Dec 2023) $ #$Revision: 287987 $ #$URL: file:///home/coder/svn-repositories/_RELOADED_COD/cod-reloaded/cif/2/30/03/2300353.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300353 loop_ _publ_author_name 'Jensen, Kirsten' 'Christensen, Mogens' 'Tyrsted, Christoffer' 'Brummerstedt Iversen, Bo' _publ_section_title ; Real-time synchrotron powder X-ray diffraction study of the antisite defect formation during sub- and supercritical synthesis of LiFePO~4~ and LiFe~1{-~<i>x</i>}Mn~<i>x~</i>PO~4~ nanoparticles ; _journal_coeditor_code KO5132 _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 287 _journal_page_last 294 _journal_paper_doi 10.1107/S0021889811006522 _journal_volume 44 _journal_year 2011 _chemical_formula_sum 'Fe0.75 Li Mn0.25 O4 P' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 10.3789(1) _cell_length_b 6.0394(1) _cell_length_c 4.7211(1) _cell_measurement_pressure 2.5E4 _cell_measurement_temperature 618 _cell_volume 295.931(8) _computing_structure_refinement FULLPROF _diffrn_ambient_pressure 2.5E4 _diffrn_ambient_temperature 618 _diffrn_radiation_wavelength 0.94449 _pd_block_diffractogram_id LiFe075Mn025PO4345 _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.037384 _pd_meas_2theta_range_max 43.97871 _pd_meas_2theta_range_min 3.64155 _pd_meas_number_of_points 1081 _pd_proc_2theta_range_inc 0.037384 _pd_proc_2theta_range_max 43.9649 _pd_proc_2theta_range_min 3.6277 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 0.3115 _pd_proc_ls_prof_wR_expected 0.0044 _pd_proc_ls_prof_wR_factor 0.3726 _pd_proc_wavelength 0.944490 _pd_spec_mounting ' ?' _refine_ls_number_parameters 44 _refine_ls_number_reflns 158 _refine_ls_number_restraints 0 _cod_data_source_file ko5132.cif _cod_data_source_block LiFe075Mn025PO4345 _cod_depositor_comments ; Luca Lutterotti, 10/5/2013 Problem with occupancy exceeding 1. Occupancy corrected using following rules: - Fe/Mn and Li relatives occupancies as refined by authors - Fe/Mn ratio fixed to nominal composition: 0.75/0.25, 0.5/0.5, 0.25/0.75 - O and P occupancies = 1 Everything turn out correct this way. #---------------------------------------------------------------------- The original ko5132.cif from the IUCr web-site was updated according to the message received from the authors: From: Bo Brummerstedt Iversen <bo@xxxxxxxxxxxxxxxxx> To: Saulius Gra\<ulis <grazulis@xxxxxxxxxxxxxxx> Subject: Re: Supplementary data for your paper ko5132.cif Date: Thu, 12 May 2011 10:27:02 +0200 (11:27 EEST) Dear Saulius, Thanks for your mail 1) /.../ The compositions are LiFePO4, LiFe0.75Mn0.25PO4, LiFe0.50Mn0.50PO4, and LiFe0.25Mn0.50PO4 The occupancy of the Fe in the second block should therefore be changed to 0.7465(17), while that of manganese should be 0.25096. We are sorry about this confusion. 2) Yes, the bruttoformula should be the data header, and the Z value 4 3) Yes, the data were measured at 345 degrees celcius. 4) Yes, the pressure during the measurement was 250 bar. /.../ Best regards, Bo Saulius Gra\<zulis 2011.05.17 #---------------------------------------------------------------------- The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_cell_volume 295.931(7) _cod_original_formula_sum 'Li Fe0.75 Mn0.25 P O4' _cod_database_code 2300353 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z+1/2 -x,y+1/2,-z -x+1/2,-y,z+1/2 -x,-y,-z -x+1/2,y+1/2,z+1/2 x,-y+1/2,z x+1/2,y,-z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy Li Li1 0.00000 0.00000 0.00000 0.00000 Uiso 0.996(4) Fe Fe1 0.28314(11) 0.25000 0.9735(4) 0.00000 Uiso 0.747 Li Li2 0.28314(11) 0.25000 0.9735(4) 0.00000 Uiso 0.004 P P1 0.0968(3) 0.25000 0.4151(5) 0.00000 Uiso 1.0 O O1 0.0947(6) 0.25000 0.7343(10) 0.00000 Uiso 1.0 O O2 0.4551(7) 0.25000 0.2079(9) 0.00000 Uiso 1.0 O O3 0.1660(5) 0.0496(8) 0.2829(6) 0.00000 Uiso 1.0 Fe Fe2 0.00000 0.00000 0.00000 0.00000 Uiso 0.003 Mn Mn2 0.00000 0.00000 0.00000 0.00000 Uiso 0.001 Mn Mn1 0.28314(11) 0.25000 0.9735(4) 0.00000 Uiso 0.249 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li 0.00032 0.00013 ;International Tables for Crystallography Vol. C (1991) Tables 6.1.1.4 and_6.1.1.5 ; Fe 0.28930 1.55416 ;International Tables for Crystallography Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; P 0.17633 0.19009 ;International Tables for Crystallography Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; O 0.02351 0.01325 ;International Tables for Crystallography Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; Mn 0.29500 0.72900 ;International Tables for Crystallography Vol. C (1991) Tables 6.1.1.4 and 6.1.1.5 ; loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2023-12-04T15:50:00+02:00 ; Changed an atom site label from '0.0000' to 'P1' for consistency and readability. ; |
2樓2026-02-11 23:16:45
rlafite
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
tomwangchy: 金幣+20, ★★★★★最佳答案 2026-02-13 08:37:59
tomwangchy: 金幣+20, ★★★★★最佳答案 2026-02-13 08:37:59
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#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Fe0.75 Li Mn0.25 O4 P' _cell_length_a 10.37890(10) _cell_length_b 6.03940(10) _cell_length_c 4.72110(10) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_volume 295.929525 _space_group_name_H-M_alt 'P n m a' _space_group_IT_number 62 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2t, -y, z+1/2t' 'x+1/2t, y, -z+1/2t' '-x, y+1/2t, -z' 'x, -y+1/2t, z' 'x+1/2t, -y+1/2t, -z+1/2t' '-x+1/2t, y+1/2t, z+1/2t' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Li1 0.9960 0.000000 0.000000 0.000000 Uiso ? Li Fe1 0.7470 0.28314(11) 0.250000 0.9735(4) Uiso ? Fe Li2 0.0040 0.28314(11) 0.250000 0.9735(4) Uiso ? Li P1 1.0 0.0968(4) 0.250000 0.4151(5) Uiso ? P O1 1.0 0.0947(7) 0.250000 0.7343(10) Uiso ? O O2 1.0 0.4551(7) 0.250000 0.2079(9) Uiso ? O O3 1.0 0.1660(5) 0.0496(8) 0.2829(7) Uiso ? O Fe2 0.0030 0.000000 0.000000 0.000000 Uiso ? Fe Mn2 0.0010 0.000000 0.000000 0.000000 Uiso ? Mn Mn1 0.2490 0.28314(11) 0.250000 0.9735(4) Uiso ? Mn |
3樓2026-02-11 23:19:37
tomwangchy
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4樓2026-02-12 11:43:05
rlafite
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