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tomwangchy

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[求助] 求JCPDS 04-013-5289标准卡片 已有1人参与

如题，求助JCPDS 04-013-5289标准卡片，谢谢！
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3楼: Originally posted by rlafite at 2026-02-11 23:19:37
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_ ...

方便发一下cif文件吗？谢谢！
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4楼2026-02-12 11:43:05
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rlafite

木虫 (正式写手)

【答案】应助回帖

感谢参与，应助指数 +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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2楼2026-02-11 23:16:45
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rlafite

木虫 (正式写手)

【答案】应助回帖

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