# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LiFePO3p8N0p2
_database_code_depnum_ccdc_archive 'CCDC 2111010'
loop_
_audit_author_name
_audit_author_address
'Sergio Federico Mayer'
;Instituto de Ciencia de Materiales de Madrid
Spain
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_publcif_datablock.id            {5c676d4f-e3d8-48ac-9be6-b7c9b607820c}

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

# 5. CHEMICAL DATA

_chemical_name_systematic        'Nitrided LFP'
_chemical_name_common            LiFePO4
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Li0.94 Fe1 P1 N0.16 O3.84'
_chemical_formula_weight         157.0241
_exptl_crystal_description       unknown
_exptl_crystal_density_diffrn    3.582
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

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)

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   10.3261(15)
_cell_length_b                   6.0071(10)
_cell_length_c                   4.6943(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     291.19(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_special_details            ?
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
?
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               ?
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
?

_diffrn_ambient_temperature      298
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59400
_diffrn_source_type              ? # Put here the diffractometer and site

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'D2B diffractometer at ILL-Grenoble'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         ?

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3169
_pd_meas_2theta_range_min        0.30000
_pd_meas_2theta_range_max        158.70000
_pd_meas_2theta_range_inc        0.050018

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

# 8. REFINEMENT DATA

_refine_special_details          ?

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      ?

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     ?

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        1.3852
_pd_proc_ls_prof_wR_factor       1.7387
_pd_proc_ls_prof_wR_expected     1.8236

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       30.0075
_pd_proc_ls_prof_cwR_factor      26.2048
_pd_proc_ls_prof_cwR_expected    27.4853

#  The following items are not in the CIF standard, but are defined above

_refine_ls_goodness_of_fit_all   0.9090
_pd_proc_ls_prof_echi2           0.9090

#  Items related to LS refinement

_refine_ls_R_I_factor            4.3960
_refine_ls_number_reflns         321
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.3996
_pd_proc_2theta_range_max        158.7996
_pd_proc_2theta_range_inc        0.050018
_pd_proc_wavelength              1.594000


# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  'FULLPROF & publCIF'

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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)

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



_publcif_funding_html            
;
;
_exptl_crystal_recrystallization_method 'Citrate chemistry'
_exptl_crystal_preparation       'Active as intercalation cathode'
