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3樓: Originally posted by rlafite at 2026-02-11 23:19:37
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_ ...

方便發(fā)一下cif文件嗎？謝謝！

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感謝參與，應(yīng)助指數(shù) +1

#------------------------------------------------------------------------------
#$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.
;

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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
tomwangchy: 金幣+20, ★★★★★最佳答案 2026-02-13 08:37:59

#======================================================================
# 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

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引用回帖:

4樓: Originally posted by tomwangchy at 2026-02-11 15:43:05
方便發(fā)一下cif文件嗎？謝謝！...

Just copy the text into a notepad and save it as *.cif
You can view the structure in VESTA

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