# Supplementary Information (SI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ep-Fe2O3
_database_code_depnum_ccdc_archive 'CCDC 2380300'
loop_
_audit_author_name
_audit_author_address
'Jessica MacDougall'
;University of Tokyo
Japan
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT074_ep-Fe2O3            
;
PROBLEM: Occupancy Parameter = 0.0 for ..................        MN1 Check
RESPONSE: The zero occupancy specification is intended, and was calculated by refinement of the structure when determining the subsitiution site.
;
_vrf_PLAT074_ep-Fe2O3_2          
;
PROBLEM: Occupancy Parameter = 0.0 for ..................        MN3 Check
RESPONSE: The zero occupancy specification is intended, and was calculated by refinement of the structure when determining the subsitiution site.
;
_vrf_PLAT074_ep-Fe2O3_3          
;
PROBLEM: Occupancy Parameter = 0.0 for ..................        MN4 Check
RESPONSE: The zero occupancy specification is intended, and was calculated by refinement of the structure when determining the subsitiution site.
;
# Added during the CSD deposition process: Wednesday 28 August 2024 04:26 AM
# end Validation Reply Form

#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            epsilon-Mn0.1Fe1.9O3
_chemical_formula_structural     'Fe15.20 Mn0.80 O24'
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe15.20 Mn0.80  O24'
_chemical_formula_weight         1276.78
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

_cell_length_a                   5.0978(4)
_cell_length_b                   8.7823(7)
_cell_length_c                   9.4694(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     423.95(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 2.49
_pd_char_colour                  brown
_exptl_crystal_density_diffrn    5.00
_exptl_crystal_F_000             607.20

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'ENTER THE DATA COLLECTION PROGRAM NAME'
_diffrn_measurement_device_type  'ENTER THE MEASUREMENT DEVICE NAME'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541861
_diffrn_measurement_method       θ/2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        10.0000
_pd_meas_2theta_range_max        100.0000
_pd_meas_2theta_range_inc        0.0200
_pd_meas_number_of_points        4501

_reflns_number_total             234
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              8
_reflns_limit_l_min              0
_reflns_limit_l_max              9
_reflns_d_resolution_high        1.0070
_reflns_d_resolution_low         6.4392

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_refinement  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_publication_material  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_number_restraints     0
_refine_ls_number_constraints    13
_refine_ls_number_parameters     35
_refine_ls_matrix_type           full
_pd_proc_ls_prof_R_factor        0.0035
_pd_proc_ls_prof_wR_expected     0.0049
_pd_proc_ls_prof_wR_factor       0.0046
_refine_ls_goodness_of_fit_all   0.9438
_refine_ls_shift/su_max          0.004
_refine_ls_R_I_factor            0.0046

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Fe Fe -1.187 3.202 11.7695 7.35730 3.52220 2.30450 4.76110 0.307200 15.3535
76.8805 1.03690
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Mn Mn -0.575 2.809 11.2819 7.35730 3.01930 2.24410 5.34090 0.343200 17.8674
83.7543 1.08960
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_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
Fe1 Fe 0.311(4) 0.348(2) 0.153(7) 0.012665 Uiso 1.0(6)
Fe2 Fe 0.3236(16) 0.0283(6) 0.362(7) 0.012665 Uiso 0.8(2)
Fe3 Fe 0.3097(13) 0.6588(8) 0.375(7) 0.012665 Uiso 1.0(4)
Fe4 Fe 0.191(3) 0.8503(18) 0.076(7) 0.012665 Uiso 1
Mn1 Mn 0.311(4) 0.348(2) 0.153(7) 0.012665 Uiso 0.0(6)
Mn2 Mn 0.3236(16) 0.0283(6) 0.362(7) 0.012665 Uiso 0.2(2)
Mn3 Mn 0.3097(13) 0.6588(8) 0.375(7) 0.012665 Uiso 0.0(4)
Mn4 Mn 0.191(3) 0.8503(18) 0.076(7) 0.012665 Uiso 0
O1 O 0 0 0 0.012665 Uiso 1
O2 O 0.023(6) 0.319(2) 0.014(9) 0.012665 Uiso 1
O3 O 1.027(7) 0.652(4) 0.014(9) 0.012665 Uiso 1
O4 O 0.154(7) 0.510(3) 0.246(7) 0.012665 Uiso 1
O5 O 0.168(9) 0.832(4) 0.265(7) 0.012665 Uiso 1
O6 O 0.172(7) 0.155(5) 0.235(7) 0.012665 Uiso 1
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 2.19(5) yes . 4_555
Fe1 O2 1.99(8) yes . .
Fe1 O2 2.24(7) yes . 4_555
Fe1 O4 1.86(5) yes . .
Fe1 O6 1.99(6) yes . .
Fe1 O6 2.00(5) yes . 4_555
Fe2 O1 2.12(4) yes . 2_555
Fe2 O3 1.96(8) yes . 3_645
Fe2 O4 2.04(6) yes . 4_555
Fe2 O5 2.11(5) yes . 1_545
Fe2 O6 1.81(7) yes . .
Fe3 O1 2.07(4) yes . 3_555
Fe3 O2 2.16(7) yes . 2_565
Fe3 O2 2.11(7) yes . 3_555
Fe3 O4 1.96(6) yes . .
Fe3 O5 1.98(6) yes . .
Fe3 O5 2.10(6) yes . 4_565
Fe4 O1 1.79(3) yes . 1_565
Fe4 O3 2.02(5) yes . 1_455
Fe4 O3 1.81(5) yes . 4_465
Fe4 O5 1.80(10) yes . .
Mn1 O1 2.19(5) yes . 4_555
Mn1 O2 1.99(8) yes . .
Mn1 O2 2.24(7) yes . 4_555
Mn1 O4 1.86(5) yes . .
Mn1 O6 1.99(6) yes . .
Mn1 O6 2.00(5) yes . 4_555
Mn2 O1 2.12(4) yes . 2_555
Mn2 O3 1.96(8) yes . 3_645
Mn2 O4 2.04(6) yes . 4_555
Mn2 O5 2.11(5) yes . 1_545
Mn2 O6 1.81(7) yes . .
Mn3 O1 2.07(4) yes . 3_555
Mn3 O2 2.16(7) yes . 2_565
Mn3 O2 2.11(7) yes . 3_555
Mn3 O4 1.96(6) yes . .
Mn3 O5 1.98(6) yes . .
Mn3 O5 2.10(6) yes . 4_565
Mn4 O1 1.79(3) yes . 1_565
Mn4 O3 2.02(5) yes . 1_455
Mn4 O3 1.81(5) yes . 4_465
Mn4 O5 1.80(10) yes . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe1 O2 Fe3 101.4(16) yes . . 3_544
Fe3 O5 Fe4 123(4) yes 4_465 . .
Fe3 O1 Fe4 118.0(11) yes 3_544 . 1_545
Fe2 O1 Fe4 125.9(13) yes 2_554 . 1_545
Fe2 O1 Fe3 95(3) yes 2_554 . 3_544
Fe1 O1 Fe4 115(4) yes 4_455 . 1_545
Fe2 O4 Fe3 96(4) yes 4_455 . .
Fe1 O1 Fe2 97.9(11) yes 4_455 . 2_554
Fe1 O4 Fe2 119.3(18) yes . . 4_455
Fe4 O3 Fe4 108(3) yes 1_655 . 4_565
Fe2 O3 Fe4 122(3) yes 3_654 . 1_655
Fe1 O4 Fe3 129(2) yes . . .
Fe1 O2 Fe3 167.0(19) yes . . 2_564
Fe1 O2 Fe1 93(4) yes . . 4_455
Fe2 O5 Fe3 105(4) yes 1_565 . .
Fe2 O5 Fe4 109(3) yes 1_565 . .
Fe1 O1 Fe3 99.9(10) yes 4_455 . 3_544
Fe2 O5 Fe3 95(3) yes 1_565 . 4_465
Fe2 O3 Fe4 127(3) yes 3_654 . 4_565
Fe3 O2 Fe3 90(4) yes 2_564 . 3_544
Fe1 O2 Fe3 97.2(14) yes 4_455 . 3_544
Fe3 O5 Fe3 95(3) yes . . 4_465
Fe3 O5 Fe4 125(4) yes . . .
Fe1 O2 Fe3 92.2(15) yes 4_455 . 2_564
Fe1 O6 Fe1 101(3) yes . . 4_455
Fe1 O6 Fe2 129(3) yes . . .
Fe1 O6 Fe2 130(3) yes 4_455 . .
Fe4 O3 Mn4 0 yes 1_655 . 1_655
Fe4 O3 Mn2 122(3) yes 1_655 . 3_654
Fe2 O3 Mn4 127(3) yes 3_654 . 4_565
Fe2 O3 Mn4 122(3) yes 3_654 . 1_655
Fe2 O3 Mn2 0.000000854(13) yes 3_654 . 3_654
Fe3 O2 Mn3 0 yes 3_544 . 3_544
Fe1 O2 Mn1 93(4) yes . . 4_455
Fe3 O2 Mn1 97.2(14) yes 3_544 . 4_455
Fe3 O2 Mn3 90(4) yes 2_564 . 3_544
Fe3 O2 Mn3 0.00000121(4) yes 2_564 . 2_564
Fe3 O2 Mn1 92.2(16) yes 2_564 . 4_455
Fe3 O2 Mn1 167(2) yes 2_564 . .
Fe1 O2 Mn3 97.2(14) yes 4_455 . 3_544
Fe1 O2 Mn3 92.2(15) yes 4_455 . 2_564
Fe1 O2 Mn1 0 yes 4_455 . 4_455
Fe1 O2 Mn1 93(4) yes 4_455 . .
Fe1 O2 Mn3 101.4(16) yes . . 3_544
Fe1 O2 Mn3 167.0(19) yes . . 2_564
Fe1 O2 Mn1 0 yes . . .
Fe4 O1 Mn4 0 yes 1_545 . 1_545
Fe4 O1 Mn3 118.0(13) yes 1_545 . 3_544
Fe4 O1 Mn2 125.9(15) yes 1_545 . 2_554
Fe4 O1 Mn1 115(4) yes 1_545 . 4_455
Fe1 O1 Mn1 0 yes 4_455 . 4_455
Fe3 O1 Mn4 118.0(11) yes 3_544 . 1_545
Fe3 O1 Mn3 0 yes 3_544 . 3_544
Fe3 O1 Mn2 95(3) yes 3_544 . 2_554
Fe3 O1 Mn1 99.9(13) yes 3_544 . 4_455
Fe2 O1 Mn4 125.9(13) yes 2_554 . 1_545
Fe2 O1 Mn3 95(3) yes 2_554 . 3_544
Fe2 O1 Mn1 97.9(13) yes 2_554 . 4_455
Fe3 O5 Mn4 125(4) yes . . .
Fe1 O1 Mn4 115(4) yes 4_455 . 1_545
Fe1 O1 Mn3 99.9(10) yes 4_455 . 3_544
Fe1 O1 Mn2 97.9(11) yes 4_455 . 2_554
Fe3 O5 Mn3 95(3) yes . . 4_465
Fe3 O5 Mn3 0 yes . . .
Fe3 O5 Mn2 105(4) yes . . 1_565
Fe2 O5 Mn4 109(3) yes 1_565 . .
Fe2 O5 Mn3 95(3) yes 1_565 . 4_465
Fe2 O5 Mn3 105(4) yes 1_565 . .
Fe2 O5 Mn2 0 yes 1_565 . 1_565
Fe3 O4 Mn3 0 yes . . .
Fe3 O4 Mn2 96(4) yes . . 4_455
Fe3 O4 Mn1 129(2) yes . . .
Fe2 O4 Mn3 96(4) yes 4_455 . .
Fe3 O2 Mn1 101.4(17) yes 3_544 . .
Fe2 O4 Mn2 0 yes 4_455 . 4_455
Fe2 O4 Mn1 119.3(19) yes 4_455 . .
Fe1 O4 Mn3 129(2) yes . . .
Fe1 O4 Mn2 119.3(18) yes . . 4_455
Fe2 O1 Mn2 0 yes 2_554 . 2_554
Fe1 O4 Mn1 0 yes . . .
Fe3 O2 Mn3 90(4) yes 3_544 . 2_564
Fe4 O3 Mn4 0 yes 4_565 . 4_565
Fe3 O5 Mn2 95(3) yes 4_465 . 1_565
Fe3 O5 Mn3 95(3) yes 4_465 . .
Fe3 O5 Mn3 0 yes 4_465 . 4_465
Fe3 O5 Mn4 123(4) yes 4_465 . .
Fe4 O5 Mn2 109(3) yes . . 1_565
Fe4 O5 Mn3 125(3) yes . . .
Fe4 O5 Mn3 123(3) yes . . 4_465
Fe4 O5 Mn4 0 yes . . .
Fe4 O3 Mn4 108(3) yes 4_565 . 1_655
Fe4 O3 Mn2 127(4) yes 4_565 . 3_654
Fe1 O6 Mn1 0 yes . . .
Fe1 O6 Mn1 101(3) yes . . 4_455
Fe1 O6 Mn2 129(3) yes . . .
Fe4 O3 Mn4 108(3) yes 1_655 . 4_565
Fe1 O6 Mn1 101(3) yes 4_455 . .
Fe1 O6 Mn1 0 yes 4_455 . 4_455
Fe1 O6 Mn2 130(3) yes 4_455 . .
Fe2 O6 Mn1 129(3) yes . . .
Fe2 O6 Mn1 130(3) yes . . 4_455
Fe2 O6 Mn2 0 yes . . .
Mn3 O2 Mn3 90(4) yes 2_564 . 3_544
Mn1 O2 Mn3 97.2(14) yes 4_455 . 3_544
Mn1 O2 Mn1 93(4) yes . . 4_455
Mn1 O2 Mn3 167.0(19) yes . . 2_564
Mn1 O2 Mn3 101.4(16) yes . . 3_544
Mn1 O2 Mn3 92.2(15) yes 4_455 . 2_564
Mn1 O6 Mn2 129(3) yes . . .
Mn1 O6 Mn1 101(3) yes . . 4_455
Mn1 O6 Mn2 130(3) yes 4_455 . .
Mn3 O5 Mn4 123(4) yes 4_465 . .
Mn3 O5 Mn4 125(4) yes . . .
Mn3 O5 Mn3 95(3) yes . . 4_465
Mn1 O1 Mn2 97.9(11) yes 4_455 . 2_554
Mn1 O1 Mn3 99.9(10) yes 4_455 . 3_544
Mn2 O5 Mn3 95(3) yes 1_565 . 4_465
Mn2 O1 Mn3 95(3) yes 2_554 . 3_544
Mn2 O1 Mn4 125.9(13) yes 2_554 . 1_545
Mn3 O1 Mn4 118.0(11) yes 3_544 . 1_545
Mn2 O5 Mn3 105(4) yes 1_565 . .
Mn2 O5 Mn4 109(3) yes 1_565 . .
Mn1 O1 Mn4 115(4) yes 4_455 . 1_545
Mn1 O4 Mn3 129(2) yes . . .
Mn1 O4 Mn2 119.3(18) yes . . 4_455
Mn4 O3 Mn4 108(3) yes 1_655 . 4_565
Mn2 O3 Mn4 127(3) yes 3_654 . 4_565
Mn2 O3 Mn4 122(3) yes 3_654 . 1_655
Mn2 O4 Mn3 96(4) yes 4_455 . .
O2 Fe1 O6 81(2) yes 4_555 . .
O2 Fe1 O4 170(4) yes 4_555 . .
O2 Fe1 O6 160(5) yes . . 4_555
O2 Fe1 O4 95(2) yes . . .
O2 Fe1 O2 83(4) yes . . 4_555
O1 Fe1 O6 82.1(17) yes 4_555 . 4_555
O1 Fe1 O6 159(4) yes 4_555 . .
O1 Fe1 O4 92.0(15) yes 4_555 . .
O1 Fe1 O2 79(3) yes 4_555 . 4_555
O1 Fe1 O2 88(4) yes 4_555 . .
O2 Fe1 O6 84(2) yes . . .
O3 Fe4 O5 113(5) yes 4_465 . .
O3 Fe4 O5 101(4) yes 1_455 . .
O3 Fe4 O3 107(3) yes 1_455 . 4_465
O1 Fe4 O5 116(4) yes 1_565 . .
O1 Fe4 O3 113(4) yes 1_565 . 4_465
O1 Fe4 O3 107(3) yes 1_565 . 1_455
O5 Fe3 O5 92(3) yes . . 4_565
O4 Fe3 O5 94(4) yes . . 4_565
O4 Fe3 O5 92(4) yes . . .
O2 Fe3 O5 86(2) yes 3_555 . 4_565
O2 Fe3 O5 88(2) yes 3_555 . .
O2 Fe3 O4 180(4) yes 3_555 . .
O2 Fe3 O5 169(4) yes 2_565 . 4_565
O2 Fe3 O5 88(2) yes 2_565 . .
O2 Fe3 O4 97(2) yes 2_565 . .
O2 Fe3 O2 83(3) yes 2_565 . 3_555
O1 Fe3 O5 84.4(17) yes 3_555 . 4_565
O1 Fe3 O5 172(3) yes 3_555 . .
O1 Fe3 O4 95.5(12) yes 3_555 . .
O1 Fe3 O2 84(3) yes 3_555 . 3_555
O1 Fe3 O2 95(4) yes 3_555 . 2_565
O5 Fe2 O6 93(4) yes 1_545 . .
O4 Fe2 O6 96(4) yes 4_555 . .
O4 Fe2 O5 87(3) yes 4_555 . 1_545
O3 Fe2 O6 108(3) yes 3_645 . .
O3 Fe2 O5 157(5) yes 3_645 . 1_545
O3 Fe2 O4 99(2) yes 3_645 . 4_555
O1 Fe2 O6 98.6(17) yes 2_555 . .
O1 Fe2 O4 163(2) yes 2_555 . 4_555
O1 Fe2 O3 85(4) yes 2_555 . 3_645
O6 Fe1 O6 99(3) yes . . 4_555
O4 Fe1 O6 103(4) yes . . 4_555
O4 Fe1 O6 108(4) yes . . .
O1 Fe2 O5 83.1(16) yes 2_555 . 1_545
O2 Fe1 O6 77(2) yes 4_555 . 4_555
O2 Mn3 O5 169(4) yes 2_565 . 4_565
O2 Mn3 O4 180(4) yes 3_555 . .
O2 Mn3 O5 88(2) yes 3_555 . .
O2 Mn3 O5 86(2) yes 3_555 . 4_565
O4 Mn3 O5 92(4) yes . . .
O4 Mn3 O5 94(4) yes . . 4_565
O5 Mn3 O5 92(3) yes . . 4_565
O1 Mn4 O3 107(3) yes 1_565 . 1_455
O1 Mn4 O3 113(4) yes 1_565 . 4_465
O1 Mn4 O5 116(4) yes 1_565 . .
O3 Mn4 O3 107(3) yes 1_455 . 4_465
O1 Mn1 O2 79(3) yes 4_555 . 4_555
O1 Mn1 O4 92.0(15) yes 4_555 . .
O1 Mn1 O6 159(4) yes 4_555 . .
O1 Mn1 O6 82.1(17) yes 4_555 . 4_555
O2 Mn1 O2 83(4) yes . . 4_555
O2 Mn1 O4 95(2) yes . . .
O2 Mn1 O6 84(2) yes . . .
O2 Mn1 O6 160(5) yes . . 4_555
O2 Mn1 O4 170(4) yes 4_555 . .
O2 Mn1 O6 81(2) yes 4_555 . .
O2 Mn1 O6 77(2) yes 4_555 . 4_555
O4 Mn1 O6 103(4) yes . . 4_555
O6 Mn1 O6 99(3) yes . . 4_555
O1 Mn2 O3 85(4) yes 2_555 . 3_645
O1 Mn2 O4 163(2) yes 2_555 . 4_555
O1 Mn2 O5 83.1(16) yes 2_555 . 1_545
O4 Mn2 O6 96(4) yes 4_555 . .
O1 Mn2 O6 98.6(17) yes 2_555 . .
O3 Mn2 O4 99(2) yes 3_645 . 4_555
O3 Mn2 O5 157(5) yes 3_645 . 1_545
O3 Mn2 O6 108(3) yes 3_645 . .
O4 Mn1 O6 108(4) yes . . .
O4 Mn2 O5 87(3) yes 4_555 . 1_545
O5 Mn2 O6 93(4) yes 1_545 . .
O1 Mn3 O2 95(4) yes 3_555 . 2_565
O1 Mn3 O2 84(3) yes 3_555 . 3_555
O1 Mn3 O4 95.5(12) yes 3_555 . .
O1 Mn3 O5 172(3) yes 3_555 . .
O1 Mn3 O5 84.4(17) yes 3_555 . 4_565
O2 Mn3 O2 83(3) yes 2_565 . 3_555
O2 Mn3 O4 97(2) yes 2_565 . .
O2 Mn3 O5 88(2) yes 2_565 . .
O3 Mn4 O5 113(5) yes 4_465 . .
O3 Mn4 O5 101(4) yes 1_455 . .
O1 Mn1 O2 88(4) yes 4_555 . .
_exptl_crystal_colour            brown
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ep-Fe2O3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2380302'
loop_
_audit_author_name
_audit_author_address
'Jessica MacDougall'
;University of Tokyo
Japan
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT074_ep-Fe2O3            
;
PROBLEM: Occupancy Parameter = 0.0 for ..................        MN1 Check
RESPONSE: The zero occupancy specification is intended, and was calculated by refinement of the structure when determining the subsitiution site.
;
_vrf_PLAT074_ep-Fe2O3_2          
;
PROBLEM: Occupancy Parameter = 0.0 for ..................        MN3 Check
RESPONSE: The zero occupancy specification is intended, and was calculated by refinement of the structure when determining the subsitiution site.
;
_vrf_PLAT074_ep-Fe2O3_3          
;
PROBLEM: Occupancy Parameter = 0.0 for ..................        MN4 Check
RESPONSE: The zero occupancy specification is intended, and was calculated by refinement of the structure when determining the subsitiution site.
;
# Added during the CSD deposition process: Wednesday 28 August 2024 04:26 AM
# end Validation Reply Form

#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            epsilon-Mn0.2Fe1.8O3
_chemical_formula_structural     'Fe14.40 Mn1.60 O24'
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe14.40 Mn1.60 O24'
_chemical_formula_weight         1275.9
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

_cell_length_a                   5.1031(4)
_cell_length_b                   8.7759(8)
_cell_length_c                   9.4661(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     423.93(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 2.39
_pd_char_colour                  colourless
_exptl_crystal_density_diffrn    5.00
_exptl_crystal_F_000             606.23

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'ENTER THE DATA COLLECTION PROGRAM NAME'
_diffrn_measurement_device_type  'ENTER THE MEASUREMENT DEVICE NAME'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541861
_diffrn_measurement_method       θ/2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        10.0000
_pd_meas_2theta_range_max        100.0000
_pd_meas_2theta_range_inc        0.0200
_pd_meas_number_of_points        4501

_reflns_number_total             234
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              8
_reflns_limit_l_min              0
_reflns_limit_l_max              9
_reflns_d_resolution_high        1.0077
_reflns_d_resolution_low         6.4357

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_refinement  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_publication_material  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_number_restraints     0
_refine_ls_number_constraints    13
_refine_ls_number_parameters     36
_refine_ls_matrix_type           full
_pd_proc_ls_prof_R_factor        0.0033
_pd_proc_ls_prof_wR_expected     0.0048
_pd_proc_ls_prof_wR_factor       0.0042
_refine_ls_goodness_of_fit_all   0.8674
_refine_ls_shift/su_max          0.000
_refine_ls_R_I_factor            0.0042

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Fe Fe -1.187 3.202 11.7695 7.35730 3.52220 2.30450 4.76110 0.307200 15.3535
76.8805 1.03690
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Mn Mn -0.575 2.809 11.2819 7.35730 3.01930 2.24410 5.34090 0.343200 17.8674
83.7543 1.08960
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_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
Fe1 Fe 0.315(3) 0.3446(15) 0.154(6) 0.012665 Uiso 1.0(6)
Fe2 Fe 0.3236(16) 0.0272(7) 0.359(6) 0.012665 Uiso 0.6(3)
Fe3 Fe 0.3172(14) 0.6560(8) 0.375(6) 0.012665 Uiso 1.0(4)
Fe4 Fe 0.195(2) 0.8534(12) 0.073(6) 0.012665 Uiso 1
Mn1 Mn 0.315(3) 0.3446(15) 0.154(6) 0.012665 Uiso 0.0(6)
Mn2 Mn 0.3236(16) 0.0272(7) 0.359(6) 0.012665 Uiso 0.4(3)
Mn3 Mn 0.3172(14) 0.6560(8) 0.375(6) 0.012665 Uiso 0.0(4)
Mn4 Mn 0.195(2) 0.8534(12) 0.073(6) 0.012665 Uiso 0
O1 O 0 0 0 0.012665 Uiso 1
O2 O 0.012(6) 0.324(3) 0.003(8) 0.012665 Uiso 1
O3 O 1.040(6) 0.649(4) 0.014(8) 0.012665 Uiso 1
O4 O 0.159(8) 0.508(4) 0.253(6) 0.012665 Uiso 1
O5 O 0.166(9) 0.833(4) 0.265(7) 0.012665 Uiso 1
O6 O 0.172(8) 0.160(5) 0.234(6) 0.012665 Uiso 1
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 2.21(4) yes . 4_555
Fe1 O2 2.11(7) yes . .
Fe1 O2 2.29(6) yes . 4_555
Fe1 O4 1.88(6) yes . .
Fe1 O6 1.93(5) yes . .
Fe1 O6 1.97(5) yes . 4_555
Fe2 O1 2.14(4) yes . 2_555
Fe2 O2 2.40(6) yes . 3_545
Fe2 O3 1.94(8) yes . 3_645
Fe2 O4 2.01(6) yes . 4_555
Fe2 O5 2.09(5) yes . 1_545
Fe2 O6 1.83(6) yes . .
Fe3 O1 2.04(3) yes . 3_555
Fe3 O2 2.08(6) yes . 2_565
Fe3 O2 2.10(6) yes . 3_555
Fe3 O4 1.92(6) yes . .
Fe3 O5 2.02(6) yes . .
Fe3 O5 2.06(6) yes . 4_565
Fe4 O1 1.77(3) yes . 1_565
Fe4 O3 2.04(4) yes . 1_455
Fe4 O3 1.85(4) yes . 4_465
Fe4 O5 1.83(9) yes . .
Mn1 O1 2.21(4) yes . 4_555
Mn1 O2 2.11(7) yes . .
Mn1 O2 2.29(6) yes . 4_555
Mn1 O4 1.88(6) yes . .
Mn1 O6 1.93(5) yes . .
Mn1 O6 1.97(5) yes . 4_555
Mn2 O1 2.14(4) yes . 2_555
Mn2 O2 2.40(6) yes . 3_545
Mn2 O3 1.94(8) yes . 3_645
Mn2 O4 2.01(6) yes . 4_555
Mn2 O5 2.09(5) yes . 1_545
Mn2 O6 1.83(6) yes . .
Mn3 O1 2.04(3) yes . 3_555
Mn3 O2 2.08(6) yes . 2_565
Mn3 O2 2.10(6) yes . 3_555
Mn3 O4 1.92(6) yes . .
Mn3 O5 2.02(6) yes . .
Mn3 O5 2.06(6) yes . 4_565
Mn4 O1 1.77(3) yes . 1_565
Mn4 O3 2.04(4) yes . 1_455
Mn4 O3 1.85(4) yes . 4_465
Mn4 O5 1.83(9) yes . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe2 O2 Fe3 93(3) yes 3_554 . 3_544
Fe3 O1 Fe4 117.3(10) yes 3_544 . 1_545
Fe1 O1 Fe2 98.6(10) yes 4_455 . 2_554
Fe1 O2 Fe3 95.3(14) yes 4_455 . 3_544
Fe3 O2 Fe3 93(3) yes 2_564 . 3_544
Fe1 O2 Fe3 93.8(15) yes 4_455 . 2_564
Fe1 O2 Fe2 172(2) yes 4_455 . 3_554
Fe1 O1 Fe3 99.6(9) yes 4_455 . 3_544
Fe1 O1 Fe4 115(3) yes 4_455 . 1_545
Fe2 O1 Fe3 94(2) yes 2_554 . 3_544
Fe2 O1 Fe4 126.8(11) yes 2_554 . 1_545
Fe4 O3 Fe4 107(3) yes 1_655 . 4_565
Fe2 O2 Fe3 83(3) yes 3_554 . 2_564
Fe1 O2 Fe2 93.7(15) yes . . 3_554
Fe1 O6 Fe2 129(3) yes 4_455 . .
Fe2 O3 Fe4 124(3) yes 3_654 . 4_565
Fe2 O3 Fe4 123(3) yes 3_654 . 1_655
Fe1 O6 Fe2 129(3) yes . . .
Fe1 O6 Fe1 102(3) yes . . 4_455
Fe3 O5 Fe4 124(3) yes . . .
Fe3 O5 Fe4 124(3) yes 4_465 . .
Fe3 O5 Fe3 96(3) yes . . 4_465
Fe2 O5 Fe4 108(3) yes 1_565 . .
Fe2 O5 Fe3 95(3) yes 1_565 . 4_465
Fe2 O5 Fe3 105(3) yes 1_565 . .
Fe2 O4 Fe3 99(3) yes 4_455 . .
Fe1 O4 Fe3 130(2) yes . . .
Fe1 O4 Fe2 119(2) yes . . 4_455
Fe1 O2 Fe3 98.6(16) yes . . 3_544
Fe1 O2 Fe3 168(3) yes . . 2_564
Fe1 O2 Fe1 87(3) yes . . 4_455
Fe4 O5 Mn2 108(3) yes . . 1_565
Fe4 O5 Mn3 124(3) yes . . .
Fe4 O5 Mn3 124(3) yes . . 4_465
Fe4 O5 Mn4 0.00000085(8) yes . . .
Fe1 O6 Mn1 0 yes . . .
Fe4 O3 Mn4 107(3) yes 4_565 . 1_655
Fe4 O3 Mn2 124(3) yes 4_565 . 3_654
Fe4 O3 Mn4 107(3) yes 1_655 . 4_565
Fe4 O3 Mn4 0 yes 1_655 . 1_655
Fe4 O3 Mn2 123(3) yes 1_655 . 3_654
Fe2 O3 Mn4 124(3) yes 3_654 . 4_565
Fe2 O3 Mn4 123(3) yes 3_654 . 1_655
Fe2 O3 Mn2 0 yes 3_654 . 3_654
Fe3 O2 Mn3 0 yes 3_544 . 3_544
Fe3 O2 Mn3 93(3) yes 3_544 . 2_564
Fe3 O2 Mn2 93(3) yes 3_544 . 3_554
Fe1 O6 Mn1 102(3) yes . . 4_455
Fe1 O6 Mn2 129(3) yes . . .
Fe1 O6 Mn1 102(3) yes 4_455 . .
Fe1 O6 Mn1 0 yes 4_455 . 4_455
Fe1 O6 Mn2 129(3) yes 4_455 . .
Fe2 O6 Mn1 129(3) yes . . .
Fe3 O2 Mn1 98.6(17) yes 3_544 . .
Fe3 O2 Mn3 93(3) yes 2_564 . 3_544
Fe3 O2 Mn3 0 yes 2_564 . 2_564
Fe3 O2 Mn2 83(3) yes 2_564 . 3_554
Fe2 O1 Mn3 94(2) yes 2_554 . 3_544
Fe3 O2 Mn1 93.8(16) yes 2_564 . 4_455
Fe3 O2 Mn1 168(3) yes 2_564 . .
Fe2 O2 Mn3 93(3) yes 3_554 . 3_544
Fe2 O2 Mn3 83(3) yes 3_554 . 2_564
Fe2 O2 Mn2 0 yes 3_554 . 3_554
Fe2 O2 Mn1 172(2) yes 3_554 . 4_455
Fe2 O2 Mn1 93.7(15) yes 3_554 . .
Fe2 O6 Mn1 129(3) yes . . 4_455
Fe2 O6 Mn2 0 yes . . .
Fe1 O2 Mn3 95.3(14) yes 4_455 . 3_544
Fe1 O2 Mn3 93.8(15) yes 4_455 . 2_564
Fe1 O2 Mn2 172(2) yes 4_455 . 3_554
Fe1 O2 Mn1 0.00000121(4) yes 4_455 . 4_455
Fe1 O2 Mn1 87(3) yes 4_455 . .
Fe1 O2 Mn3 98.6(16) yes . . 3_544
Fe1 O2 Mn3 168(3) yes . . 2_564
Fe1 O2 Mn2 93.7(15) yes . . 3_554
Fe1 O2 Mn1 87(3) yes . . 4_455
Fe1 O2 Mn1 0.00000121(4) yes . . .
Fe1 O1 Mn4 115(3) yes 4_455 . 1_545
Fe1 O1 Mn3 99.6(9) yes 4_455 . 3_544
Fe1 O1 Mn2 98.6(10) yes 4_455 . 2_554
Fe1 O1 Mn1 0 yes 4_455 . 4_455
Fe4 O1 Mn1 115(3) yes 1_545 . 4_455
Fe3 O2 Mn1 95.3(15) yes 3_544 . 4_455
Fe4 O1 Mn2 126.8(14) yes 1_545 . 2_554
Fe4 O1 Mn4 0 yes 1_545 . 1_545
Fe3 O1 Mn4 117.3(10) yes 3_544 . 1_545
Fe3 O1 Mn3 0.00000121(2) yes 3_544 . 3_544
Fe3 O1 Mn2 94(2) yes 3_544 . 2_554
Fe3 O1 Mn1 99.6(11) yes 3_544 . 4_455
Fe2 O1 Mn4 126.8(11) yes 2_554 . 1_545
Fe2 O1 Mn2 0 yes 2_554 . 2_554
Fe2 O1 Mn1 98.6(11) yes 2_554 . 4_455
Fe4 O3 Mn4 0.000000854(8) yes 4_565 . 4_565
Fe1 O4 Mn1 0 yes . . .
Fe1 O4 Mn2 119(2) yes . . 4_455
Fe1 O4 Mn3 130(2) yes . . .
Fe2 O4 Mn1 119(2) yes 4_455 . .
Fe2 O4 Mn2 0 yes 4_455 . 4_455
Fe2 O4 Mn3 99(3) yes 4_455 . .
Fe3 O4 Mn1 130(2) yes . . .
Fe3 O4 Mn2 99(3) yes . . 4_455
Fe3 O4 Mn3 0 yes . . .
Fe2 O5 Mn2 0.00000121(3) yes 1_565 . 1_565
Fe2 O5 Mn3 105(3) yes 1_565 . .
Fe2 O5 Mn3 95(3) yes 1_565 . 4_465
Fe2 O5 Mn4 108(3) yes 1_565 . .
Fe3 O5 Mn2 105(3) yes . . 1_565
Fe3 O5 Mn3 0 yes . . .
Fe3 O5 Mn3 96(3) yes . . 4_465
Fe3 O5 Mn4 124(3) yes . . .
Fe4 O1 Mn3 117.3(12) yes 1_545 . 3_544
Fe3 O5 Mn2 95(3) yes 4_465 . 1_565
Fe3 O5 Mn3 96(3) yes 4_465 . .
Fe3 O5 Mn3 0 yes 4_465 . 4_465
Fe3 O5 Mn4 124(3) yes 4_465 . .
Mn2 O1 Mn4 126.8(11) yes 2_554 . 1_545
Mn3 O1 Mn4 117.3(10) yes 3_544 . 1_545
Mn1 O2 Mn1 87(3) yes . . 4_455
Mn1 O2 Mn2 93.7(15) yes . . 3_554
Mn1 O2 Mn3 168(3) yes . . 2_564
Mn1 O2 Mn3 98.6(16) yes . . 3_544
Mn1 O2 Mn2 172(2) yes 4_455 . 3_554
Mn1 O2 Mn3 93.8(15) yes 4_455 . 2_564
Mn1 O4 Mn3 130(2) yes . . .
Mn2 O4 Mn3 99(3) yes 4_455 . .
Mn2 O5 Mn3 105(3) yes 1_565 . .
Mn2 O5 Mn3 95(3) yes 1_565 . 4_465
Mn2 O5 Mn4 108(3) yes 1_565 . .
Mn3 O5 Mn3 96(3) yes . . 4_465
Mn3 O5 Mn4 124(3) yes . . .
Mn3 O5 Mn4 124(3) yes 4_465 . .
Mn1 O2 Mn3 95.3(14) yes 4_455 . 3_544
Mn2 O2 Mn3 83(3) yes 3_554 . 2_564
Mn2 O2 Mn3 93(3) yes 3_554 . 3_544
Mn3 O2 Mn3 93(3) yes 2_564 . 3_544
Mn1 O4 Mn2 119(2) yes . . 4_455
Mn2 O3 Mn4 123(3) yes 3_654 . 1_655
Mn2 O3 Mn4 124(3) yes 3_654 . 4_565
Mn4 O3 Mn4 107(3) yes 1_655 . 4_565
Mn1 O1 Mn2 98.6(10) yes 4_455 . 2_554
Mn1 O1 Mn3 99.6(9) yes 4_455 . 3_544
Mn1 O1 Mn4 115(3) yes 4_455 . 1_545
Mn2 O1 Mn3 94(2) yes 2_554 . 3_544
Mn1 O6 Mn1 102(3) yes . . 4_455
Mn1 O6 Mn2 129(3) yes . . .
Mn1 O6 Mn2 129(3) yes 4_455 . .
O1 Fe3 O2 95(3) yes 3_555 . 2_565
O5 Fe2 O6 95(3) yes 1_545 . .
O4 Fe2 O6 98(4) yes 4_555 . .
O4 Fe2 O5 89(3) yes 4_555 . 1_545
O3 Fe2 O6 107(3) yes 3_645 . .
O3 Fe2 O5 156(4) yes 3_645 . 1_545
O3 Fe2 O4 99(2) yes 3_645 . 4_555
O2 Fe2 O6 171(3) yes 3_545 . .
O2 Fe2 O5 76.7(17) yes 3_545 . 1_545
O2 Fe2 O4 82.7(19) yes 3_545 . 4_555
O2 Fe2 O3 82(3) yes 3_545 . 3_645
O1 Fe2 O5 82.9(16) yes 2_555 . 1_545
O1 Fe2 O4 163(3) yes 2_555 . 4_555
O1 Fe2 O3 82(3) yes 2_555 . 3_645
O1 Fe2 O2 80(2) yes 2_555 . 3_545
O6 Fe1 O6 100(3) yes . . 4_555
O4 Fe1 O6 102(3) yes . . 4_555
O4 Fe1 O6 107(4) yes . . .
O2 Fe1 O6 80(2) yes 4_555 . 4_555
O4 Fe3 O5 95(3) yes . . 4_565
O1 Fe2 O6 98.5(19) yes 2_555 . .
O3 Fe4 O5 112(4) yes 4_465 . .
O3 Fe4 O5 99(3) yes 1_455 . .
O3 Fe4 O3 106(3) yes 1_455 . 4_465
O1 Fe4 O5 115(3) yes 1_565 . .
O1 Fe4 O3 115(4) yes 1_565 . 4_465
O1 Fe4 O3 108(3) yes 1_565 . 1_455
O5 Fe3 O5 92(3) yes . . 4_565
O4 Fe3 O5 93(3) yes . . .
O2 Fe1 O6 82(2) yes 4_555 . .
O2 Fe1 O4 170(4) yes 4_555 . .
O2 Fe1 O6 159(4) yes . . 4_555
O2 Fe1 O6 85(2) yes . . .
O2 Fe1 O4 95(2) yes . . .
O2 Fe1 O2 81(3) yes . . 4_555
O1 Fe1 O6 82.6(17) yes 4_555 . 4_555
O1 Fe1 O6 160(4) yes 4_555 . .
O1 Fe1 O4 92.2(17) yes 4_555 . .
O1 Fe1 O2 78(3) yes 4_555 . 4_555
O1 Fe1 O2 85(3) yes 4_555 . .
O2 Fe3 O5 84(2) yes 3_555 . 4_565
O2 Fe3 O5 85.3(19) yes 3_555 . .
O2 Fe3 O4 178(4) yes 3_555 . .
O2 Fe3 O5 170(3) yes 2_565 . 4_565
O2 Fe3 O5 86(2) yes 2_565 . .
O2 Fe3 O4 94(2) yes 2_565 . .
O2 Fe3 O2 86(3) yes 2_565 . 3_555
O1 Fe3 O5 86.0(17) yes 3_555 . 4_565
O1 Fe3 O5 172(3) yes 3_555 . .
O1 Fe3 O4 95.0(16) yes 3_555 . .
O1 Fe3 O2 87(3) yes 3_555 . 3_555
O2 Mn2 O6 171(3) yes 3_545 . .
O2 Mn2 O5 76.7(17) yes 3_545 . 1_545
O2 Mn2 O4 82.7(19) yes 3_545 . 4_555
O2 Mn2 O3 82(3) yes 3_545 . 3_645
O1 Mn2 O6 98.5(19) yes 2_555 . .
O1 Mn2 O5 82.9(16) yes 2_555 . 1_545
O1 Mn3 O2 95(3) yes 3_555 . 2_565
O1 Mn3 O2 87(3) yes 3_555 . 3_555
O1 Mn3 O4 95.0(16) yes 3_555 . .
O1 Mn3 O5 172(3) yes 3_555 . .
O1 Mn3 O5 86.0(17) yes 3_555 . 4_565
O2 Mn3 O2 86(3) yes 2_565 . 3_555
O2 Mn3 O4 94(2) yes 2_565 . .
O2 Mn3 O5 86(2) yes 2_565 . .
O2 Mn3 O5 170(3) yes 2_565 . 4_565
O2 Mn3 O4 178(4) yes 3_555 . .
O2 Mn3 O5 85.3(19) yes 3_555 . .
O2 Mn3 O5 84(2) yes 3_555 . 4_565
O4 Mn3 O5 93(3) yes . . .
O4 Mn3 O5 95(3) yes . . 4_565
O5 Mn3 O5 92(3) yes . . 4_565
O1 Mn1 O6 160(4) yes 4_555 . .
O1 Mn1 O4 92.2(17) yes 4_555 . .
O1 Mn1 O2 78(3) yes 4_555 . 4_555
O1 Mn1 O2 85(3) yes 4_555 . .
O1 Mn4 O5 115(3) yes 1_565 . .
O3 Mn4 O3 106(3) yes 1_455 . 4_465
O3 Mn4 O5 99(3) yes 1_455 . .
O1 Mn4 O3 115(4) yes 1_565 . 4_465
O5 Mn2 O6 95(3) yes 1_545 . .
O4 Mn2 O6 98(4) yes 4_555 . .
O4 Mn2 O5 89(3) yes 4_555 . 1_545
O3 Mn2 O6 107(3) yes 3_645 . .
O3 Mn2 O5 156(4) yes 3_645 . 1_545
O3 Mn2 O4 99(2) yes 3_645 . 4_555
O3 Mn4 O5 112(4) yes 4_465 . .
O1 Mn2 O4 163(3) yes 2_555 . 4_555
O1 Mn2 O3 82(3) yes 2_555 . 3_645
O1 Mn4 O3 108(3) yes 1_565 . 1_455
O1 Mn2 O2 80(2) yes 2_555 . 3_545
O6 Mn1 O6 100(3) yes . . 4_555
O4 Mn1 O6 102(3) yes . . 4_555
O4 Mn1 O6 107(4) yes . . .
O2 Mn1 O6 80(2) yes 4_555 . 4_555
O2 Mn1 O6 82(2) yes 4_555 . .
O2 Mn1 O4 170(4) yes 4_555 . .
O2 Mn1 O6 159(4) yes . . 4_555
O2 Mn1 O6 85(2) yes . . .
O2 Mn1 O4 95(2) yes . . .
O2 Mn1 O2 81(3) yes . . 4_555
O1 Mn1 O6 82.6(17) yes 4_555 . 4_555
_exptl_crystal_colour            brown
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ep-Fe2O3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2380301'
loop_
_audit_author_name
_audit_author_address
'Jessica MacDougall'
;University of Tokyo
Japan
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            epsilon-Fe2O3
_chemical_formula_structural     'Fe16 O24'
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Fe16 O24'
_chemical_formula_weight         1277.51
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

_cell_length_a                   5.0907(4)
_cell_length_b                   8.7922(8)
_cell_length_c                   9.4764(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     424.15(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 2.48
_pd_char_colour                  brown
_exptl_crystal_density_diffrn    5.00
_exptl_crystal_F_000             608.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'ENTER THE DATA COLLECTION PROGRAM NAME'
_diffrn_measurement_device_type  'ENTER THE MEASUREMENT DEVICE NAME'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_method       θ/2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        10.0000
_pd_meas_2theta_range_max        100.0000
_pd_meas_2theta_range_inc        0.0200
_pd_meas_number_of_points        4501

_reflns_number_total             234
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              8
_reflns_limit_l_min              0
_reflns_limit_l_max              9
_reflns_d_resolution_high        1.0057
_reflns_d_resolution_low         6.4453

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_refinement  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_publication_material  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_number_parameters     46
_refine_ls_matrix_type           full
_pd_proc_ls_prof_R_factor        0.0034
_pd_proc_ls_prof_wR_expected     0.0047
_pd_proc_ls_prof_wR_factor       0.0043
_refine_ls_goodness_of_fit_all   0.9284
_refine_ls_shift/su_max          0.0029
_refine_ls_R_I_factor            0.0043
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Fe Fe -1.179 3.198 11.7695 7.35730 3.52220 2.30450 4.76110 0.307200 15.3535
76.8805 1.03690
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_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
Fe1 Fe 0.314(4) 0.345(2) 0.155(9) 0.012665 Uiso 1
Fe2 Fe 0.3205(17) 0.0298(7) 0.363(9) 0.012665 Uiso 1
Fe3 Fe 0.3110(15) 0.6588(10) 0.374(8) 0.012665 Uiso 1
Fe4 Fe 0.195(3) 0.850(2) 0.077(9) 0.012665 Uiso 1
O1 O 0 0 0 0.012665 Uiso 1
O2 O 0.012(6) 0.325(3) 0.015(12) 0.012665 Uiso 1
O3 O 1.034(7) 0.652(5) 0.013(11) 0.012665 Uiso 1
O4 O 0.156(10) 0.503(4) 0.252(9) 0.012665 Uiso 1
O5 O 0.157(8) 0.833(4) 0.264(9) 0.012665 Uiso 1
O6 O 0.172(8) 0.159(6) 0.234(9) 0.012665 Uiso 1
#==============================================================================
# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 2.22(6) yes . 4_555
Fe1 O2 2.03(9) yes . .
Fe1 O2 2.24(9) yes . 4_555
Fe1 O4 1.86(7) yes . .
Fe1 O6 1.94(7) yes . .
Fe1 O6 1.97(6) yes . 4_555
Fe2 O1 2.10(6) yes . 2_555
Fe2 O3 1.94(10) yes . 3_645
Fe2 O4 2.03(8) yes . 4_555
Fe2 O5 2.13(6) yes . 1_545
Fe2 O6 1.83(9) yes . .
Fe3 O1 2.07(5) yes . 3_555
Fe3 O2 2.12(9) yes . 2_565
Fe3 O2 2.18(9) yes . 3_555
Fe3 O4 1.96(7) yes . .
Fe3 O5 2.01(7) yes . .
Fe3 O5 2.05(7) yes . 4_565
Fe4 O1 1.81(4) yes . 1_565
Fe4 O3 2.01(6) yes . 1_455
Fe4 O3 1.83(6) yes . 4_465
Fe4 O5 1.79(12) yes . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe2 O4 Fe3 98(5) yes 4_455 . .
Fe1 O1 Fe2 98.9(13) yes 4_455 . 2_554
Fe1 O1 Fe3 99.4(12) yes 4_455 . 3_544
Fe1 O1 Fe4 115(5) yes 4_455 . 1_545
Fe2 O1 Fe3 95(3) yes 2_554 . 3_544
Fe2 O1 Fe4 125.8(15) yes 2_554 . 1_545
Fe3 O1 Fe4 118.0(12) yes 3_544 . 1_545
Fe1 O2 Fe1 91(5) yes . . 4_455
Fe1 O2 Fe3 171(2) yes . . 2_564
Fe1 O2 Fe3 98.2(19) yes . . 3_544
Fe1 O2 Fe3 93.8(18) yes 4_455 . 2_564
Fe1 O2 Fe3 95.7(17) yes 4_455 . 3_544
Fe3 O2 Fe3 89(5) yes 2_564 . 3_544
Fe2 O3 Fe4 123(4) yes 3_654 . 1_655
Fe2 O3 Fe4 127(4) yes 3_654 . 4_565
Fe4 O3 Fe4 107(4) yes 1_655 . 4_565
Fe1 O4 Fe2 121(2) yes . . 4_455
Fe1 O4 Fe3 130(3) yes . . .
Fe2 O5 Fe3 104(4) yes 1_565 . .
Fe2 O5 Fe3 95(4) yes 1_565 . 4_465
Fe2 O5 Fe4 109(4) yes 1_565 . .
Fe3 O5 Fe3 96(4) yes . . 4_465
Fe3 O5 Fe4 122(4) yes . . .
Fe3 O5 Fe4 126(4) yes 4_465 . .
Fe1 O6 Fe1 102(4) yes . . 4_455
Fe1 O6 Fe2 129(3) yes . . .
Fe1 O6 Fe2 129(4) yes 4_455 . .
O1 Fe3 O4 93.2(15) yes 3_555 . .
O1 Fe3 O5 173(4) yes 3_555 . .
O1 Fe3 O5 85.2(15) yes 3_555 . 4_565
O2 Fe3 O2 84(4) yes 2_565 . 3_555
O2 Fe3 O4 96(3) yes 2_565 . .
O2 Fe3 O5 88(2) yes 2_565 . .
O2 Fe3 O5 170(5) yes 2_565 . 4_565
O2 Fe3 O4 178(5) yes 3_555 . .
O2 Fe3 O5 88(2) yes 3_555 . .
O2 Fe1 O6 80(3) yes 4_555 . .
O4 Fe3 O5 94(4) yes . . .
O4 Fe3 O5 94(4) yes . . 4_565
O5 Fe3 O5 93(4) yes . . 4_565
O1 Fe4 O3 107(4) yes 1_565 . 1_455
O1 Fe4 O3 113(5) yes 1_565 . 4_465
O1 Fe4 O5 114(4) yes 1_565 . .
O3 Fe4 O3 106(4) yes 1_455 . 4_465
O3 Fe4 O5 101(4) yes 1_455 . .
O3 Fe4 O5 115(5) yes 4_465 . .
O1 Fe1 O2 87(5) yes 4_555 . .
O1 Fe1 O2 80(4) yes 4_555 . 4_555
O1 Fe1 O4 92.9(18) yes 4_555 . .
O1 Fe1 O6 159(5) yes 4_555 . .
O1 Fe1 O6 82(2) yes 4_555 . 4_555
O2 Fe1 O2 84(5) yes . . 4_555
O2 Fe1 O6 84(3) yes . . .
O2 Fe1 O6 161(6) yes . . 4_555
O2 Fe1 O4 173(6) yes 4_555 . .
O2 Fe1 O6 78(2) yes 4_555 . 4_555
O4 Fe1 O6 106(5) yes . . .
O4 Fe1 O6 103(5) yes . . 4_555
O6 Fe1 O6 101(4) yes . . 4_555
O2 Fe1 O4 93(3) yes . . .
O1 Fe2 O3 85(5) yes 2_555 . 3_645
O1 Fe2 O4 163(3) yes 2_555 . 4_555
O1 Fe2 O5 82.3(15) yes 2_555 . 1_545
O2 Fe3 O5 86(2) yes 3_555 . 4_565
O1 Fe2 O6 100(2) yes 2_555 . .
O3 Fe2 O4 98(3) yes 3_645 . 4_555
O3 Fe2 O5 157(6) yes 3_645 . 1_545
O3 Fe2 O6 108(3) yes 3_645 . .
O4 Fe2 O5 89(4) yes 4_555 . 1_545
O4 Fe2 O6 95(5) yes 4_555 . .
O5 Fe2 O6 93(5) yes 1_545 . .
O1 Fe3 O2 92(5) yes 3_555 . 2_565
O1 Fe3 O2 85(4) yes 3_555 . 3_555
_exptl_crystal_colour            brown
_exptl_crystal_preparation       'Magnetic properties'
