# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Pr09Sr01FeO3ICSD
_database_code_depnum_ccdc_archive 'CCDC 2000160'
loop_
_audit_author_name
_audit_author_address
'Stevin S. Pramana'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_chemical_name_systematic        'Praseodymium Strontium Ferrite'
_chemical_formula_structural     'Pr0.9 Sr0.1 Fe O3'
_chemical_formula_sum            'Pr0.9 Sr0.1 Fe1 O3'
_chemical_name_structure_type    Perovskite-GdFeO3
_exptl_crystal_density_diffrn    6.64
_cell_length_a                   5.4950(2)
_cell_length_b                   5.5533(2)
_cell_length_c                   7.7893(3)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     237.698(15)
_symmetry_space_group_name_H-M   'P b n m'
_symmetry_Int_Tables_number      62
_refine_ls_R_I_factor            0.016
_refine_ls_goodness_of_fit_all   1.8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, z+1/2 '
3 '-x+1/2, y+1/2, -z+1/2 '
4 '-x+1/2, y+1/2, z '
5 'x, y, -z+1/2 '
6 '-x, -y, -z '
7 'x+1/2, -y+1/2, -z '
8 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3
Sr2+ 2
Fe3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pr1 Pr3+ 4 c 0.9932(3) 0.03722(13) 0.25 0.8984 0.41957
Sr1 Sr2+ 4 c 0.9932(3) 0.03722(13) 0.25 0.1016 0.41957
Fe1 Fe3+ 4 b 0 0.5 0 1 0.35736
O1 O2- 4 c 0.081(3) 0.4818(16) 0.25 0.8957537 1.20947
O2 O2- 8 d 0.7159(19) 0.2870(17) 0.0428(14) 1 0.89245
####################################################################### 
# 
# 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_Pr07Sr03FeO3ICSD
_database_code_depnum_ccdc_archive 'CCDC 2000165'
loop_
_audit_author_name
_audit_author_address
'Stevin S. Pramana'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_chemical_name_systematic        'Praseodymium Strontium Ferrite'
_chemical_formula_structural     'Pr0.7 Sr0.3 Fe O3'
_chemical_formula_sum            'Pr0.7 Sr0.3 Fe1 O3'
_chemical_name_structure_type    Perovskite-GdFeO3
_exptl_crystal_density_diffrn    6.34
_cell_length_a                   5.4959(4)
_cell_length_b                   5.5130(5)
_cell_length_c                   7.7666(6)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     235.32(3)
_symmetry_space_group_name_H-M   'P b n m'
_symmetry_Int_Tables_number      62
_refine_ls_R_I_factor            0.013
_refine_ls_goodness_of_fit_all   1.6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, z+1/2 '
3 '-x+1/2, y+1/2, -z+1/2 '
4 '-x+1/2, y+1/2, z '
5 'x, y, -z+1/2 '
6 '-x, -y, -z '
7 'x+1/2, -y+1/2, -z '
8 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3
Sr2+ 2
Fe3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pr1 Pr3+ 4 c 1.000(2) 0.02330(17) 0.25 0.69662 0.37148
Sr1 Sr2+ 4 c 1.000(2) 0.02330(17) 0.25 0.30338 0.37148
Fe1 Fe3+ 4 b 0 0.5 0 1 0.04885
O1 O2- 4 c 0.060(6) 0.486(2) 0.25 0.8297503 1.04277
O2 O2- 8 d 0.727(3) 0.281(3) 0.033(2) 1 1.01233
####################################################################### 
# 
# 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_PrFeO3ICSD
_database_code_depnum_ccdc_archive 'CCDC 2000163'
loop_
_audit_author_name
_audit_author_address
'Stevin S. Pramana'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_chemical_name_systematic        'Praseodymium Ferrite'
_chemical_formula_structural     'Pr Fe O3'
_chemical_formula_sum            'Pr1 Fe1 O3'
_chemical_name_structure_type    Perovskite-GdFeO3
_exptl_crystal_density_diffrn    6.80
_cell_length_a                   5.49049(15)
_cell_length_b                   5.57477(15)
_cell_length_c                   7.7932(2)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     238.537(12)
_symmetry_space_group_name_H-M   'P b n m'
_refine_ls_R_I_factor            0.015
_refine_ls_goodness_of_fit_all   1.7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, z+1/2 '
3 '-x+1/2, y+1/2, -z+1/2 '
4 '-x+1/2, y+1/2, z '
5 'x, y, -z+1/2 '
6 '-x, -y, -z '
7 'x+1/2, -y+1/2, -z '
8 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3
Fe3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pr1 Pr3+ 4 c 0.9917(2) 0.04218(11) 0.25 1 0.25921
Fe1 Fe3+ 4 b 0 0.5 0 1 0.07619
O1 O2- 4 c 0.089(2) 0.4764(14) 0.25 0.957025 1.29628
O2 O2- 8 d 0.7106(14) 0.2892(13) 0.0434(10) 1 0.12537
####################################################################### 
# 
# 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_Pr06Sr04FeO3ICSD
_database_code_depnum_ccdc_archive 'CCDC 2000161'
loop_
_audit_author_name
_audit_author_address
'Stevin S. Pramana'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_chemical_name_systematic        'Praseodymium Strontium Ferrite'
_chemical_formula_structural     'Pr0.6 Sr0.4 Fe O3'
_chemical_formula_sum            'Pr0.6 Sr0.4 Fe1 O3'
_chemical_name_structure_type    Perovskite-GdFeO3
_exptl_crystal_density_diffrn    6.20
_cell_length_a                   5.4875(5)
_cell_length_b                   5.5051(3)
_cell_length_c                   7.7561(6)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     234.30(3)
_symmetry_space_group_name_H-M   'P b n m'
_symmetry_Int_Tables_number      62
_refine_ls_R_I_factor            0.017
_refine_ls_goodness_of_fit_all   2.1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, z+1/2 '
3 '-x+1/2, y+1/2, -z+1/2 '
4 '-x+1/2, y+1/2, z '
5 'x, y, -z+1/2 '
6 '-x, -y, -z '
7 'x+1/2, -y+1/2, -z '
8 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3
Sr2+ 2
Fe3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pr1 Pr3+ 4 c 0.0038(7) 0.0174(2) 0.25 0.5788 0.5145
Sr1 Sr2+ 4 c 0.0038(7) 0.0174(2) 0.25 0.4212 0.5145
Fe1 Fe3+ 4 b 0 0.5 0 1 0.20584
O1 O2- 4 c 0.030(12) 0.4782(26) 0.25 0.781421 0.92803
O2 O2- 8 d 0.736(4) 0.268(4) 0.030(2) 1 2.11127
####################################################################### 
# 
# 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_Pr05Sr05FeO3ICSD
_database_code_depnum_ccdc_archive 'CCDC 2000164'
loop_
_audit_author_name
_audit_author_address
'Stevin S. Pramana'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_chemical_name_systematic        'Praseodymium Strontium Ferrite'
_chemical_formula_structural     'Pr0.5 Sr0.5 Fe O3'
_chemical_formula_sum            'Pr0.5 Sr0.5 Fe1 O3'
_chemical_name_structure_type    Perovskite-GdFeO3
_exptl_crystal_density_diffrn    6.05
_cell_length_a                   5.4824(6)
_cell_length_b                   5.5031(9)
_cell_length_c                   7.7445(9)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     233.65(5)
_symmetry_space_group_name_H-M   'P b n m'
_symmetry_Int_Tables_number      62
_refine_ls_R_I_factor            0.013
_refine_ls_goodness_of_fit_all   1.9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, z+1/2 '
3 '-x+1/2, y+1/2, -z+1/2 '
4 '-x+1/2, y+1/2, z '
5 'x, y, -z+1/2 '
6 '-x, -y, -z '
7 'x+1/2, -y+1/2, -z '
8 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3
Sr2+ 2
Fe3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pr1 Pr3+ 4 c 0.9965(11) 0.0165(3) 0.25 0.4848 0.5324
Sr1 Sr2+ 4 c 0.9965(11) 0.0165(3) 0.25 0.5152 0.5324
Fe1 Fe3+ 4 b 0 0.5 0 1 0.1047
O1 O2- 4 c 0.039(9) 0.443(5) 0.25 0.719473 1.72831
O2 O2- 8 d 0.737(8) 0.268(6) 0.010(5) 1 1.33168
####################################################################### 
# 
# 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_Pr08Sr02FeO3ICSD
_database_code_depnum_ccdc_archive 'CCDC 2000162'
loop_
_audit_author_name
_audit_author_address
'Stevin S. Pramana'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_chemical_name_systematic        'Praseodymium Strontium Ferrite'
_chemical_formula_structural     'Pr0.8 Sr0.2 Fe O3'
_chemical_formula_sum            'Pr0.8 Sr0.2 Fe1 O3'
_chemical_name_structure_type    Perovskite-GdFeO3
_exptl_crystal_density_diffrn    6.51
_cell_length_a                   5.4983(3)
_cell_length_b                   5.5333(3)
_cell_length_c                   7.7793(4)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     236.68(2)
_symmetry_space_group_name_H-M   'P b n m'
_symmetry_Int_Tables_number      62
_refine_ls_R_I_factor            0.012
_refine_ls_goodness_of_fit_all   1.8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z '
2 '-x, -y, z+1/2 '
3 '-x+1/2, y+1/2, -z+1/2 '
4 '-x+1/2, y+1/2, z '
5 'x, y, -z+1/2 '
6 '-x, -y, -z '
7 'x+1/2, -y+1/2, -z '
8 'x+1/2, -y+1/2, z+1/2 '
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pr3+ 3
Sr2+ 2
Fe3+ 3
O2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pr1 Pr3+ 4 c 0.9971(8) 0.03094(15) 0.25 0.79184 0.50007
Sr1 Sr2+ 4 c 0.9971(8) 0.03094(15) 0.25 0.20816 0.50007
Fe1 Fe3+ 4 b 0 0.5 0 1 0.19478
O1 O2- 4 c 0.063(4) 0.4910(17) 0.25 0.8906609 0.90723
O2 O2- 8 d 0.723(2) 0.287(2) 0.0414(19) 1 1.21402
