#------------------------------------------------------------------------------
#$Date: 2022-01-29 03:07:11 +0100 (Sat 29 de Jan de 2022) $
#$Revision: 272340 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/43/7244316.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_7244316
loop_
_publ_author_name
'Mayer, Sergio Federico'
'de la Calle, Cristina'
'Fernández-Díaz, María Teresa'
'Amarilla, José Manuel'
'Alonso, José Antonio'
_publ_section_title
;
 Nitridation effect on lithium iron phosphate cathode for rechargeable
 batteries
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3696
_journal_page_last               3707
_journal_paper_doi               10.1039/D1RA07574H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'Fe Li0.94 N0.16 O3.84 P'
_chemical_formula_weight         157.0241
_chemical_name_common            LiFePO4
_chemical_name_systematic        'Nitrided LFP'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3261(15)
_cell_length_b                   6.0071(10)
_cell_length_c                   4.6943(7)
_cell_measurement_temperature    298
_cell_volume                     291.19(8)
_computing_publication_material  'FULLPROF & publCIF'
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D2B diffractometer at ILL-Grenoble'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59400
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    3.582
_exptl_crystal_description       unknown
_exptl_crystal_preparation       'Active as intercalation cathode'
_exptl_crystal_recrystallization_method 'Citrate chemistry'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        158.70000
_pd_meas_2theta_range_min        0.30000
_pd_meas_number_of_points        3169
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        158.7996
_pd_proc_2theta_range_min        0.3996
_pd_proc_ls_prof_R_factor        1.3852
_pd_proc_ls_prof_wR_expected     1.8236
_pd_proc_ls_prof_wR_factor       1.7387
_pd_proc_wavelength              1.594000
_refine_ls_goodness_of_fit_all   0.9090
_refine_ls_number_parameters     83
_refine_ls_number_reflns         321
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.3960
_cod_data_source_file            d1ra07574h3.cif
_cod_data_source_block           LiFePO3p8N0p2
_cod_original_formula_sum        'Li0.94 Fe1 P1 N0.16 O3.84'
_cod_database_code               7244316
_publcif_datablock.id            {5c676d4f-e3d8-48ac-9be6-b7c9b607820c}
_pd_proc_ls_prof_cr_factor       30.0075
_pd_proc_ls_prof_cwr_factor      26.2048
_pd_proc_ls_prof_cwr_expected    27.4853
_pd_proc_ls_prof_echi2           0.9090
_publcif_funding_html
;
;
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Li 0.00000 0.00000 0.00000 0.00954 0.94(7) Uiso Li
Fe 0.2833(7) 0.25000 0.983(2) 0.013(2) 1.0000 Uiso Fe
P 0.0964(13) 0.25000 0.414(2) 0.004(2) 1.0000 Uiso P
O1 0.0978(14) 0.25000 0.743(3) 0.008(3) 1.0000 Uiso O
O2 0.4591(11) 0.25000 0.213(3) 0.012(4) 0.84(5) Uiso O
N 0.4591(11) 0.25000 0.213(3) 0.012(4) 0.16(5) Uiso N
O3 0.1638(11) 0.0468(12) 0.2851(17) 0.008(2) 1.0000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
LI -0.19000 V.F._Sears_Neutron_News_3_26_(1992)
FE 0.94500 V.F._Sears_Neutron_News_3_26_(1992)
P 0.51300 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
N 0.93600 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
O3 Fe O3
153.2 N P
O3 57.5(6) Li
O1 O2 73.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Li O1 3.929(13)
Fe O2 4.045(16)
Fe N 4.045(16)
P O3 1.533(9)
