# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_a-phasefinalprojectforcifexport
_database_code_depnum_ccdc_archive 'CCDC 2388743'
loop_
_audit_author_name
_audit_author_address
'Ivan Trussov'
;Skoltech
Kazakhstan
;
_audit_update_record             
;
2024-10-04 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_gsas_GSASII_version             5796
_pd_block_id                     
2024-10-04T01:02|a-phasefinalprojectforcifexport|MatsaevBulat|Belok/RSA
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2024-10-04T01:02

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# 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             ?

_pd_char_colour                  ? # use ICDD colour descriptions

_pd_proc_info_datetime           2024-10-04T01:02
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_goodness_of_fit_all   2.305
_refine_ls_shift/su_max          0.0004

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.01138

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

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

# 8. Phase information from GSAS-II



# phase info for Fe0.75Cr0.25PO4 follows
_pd_phase_name                   Fe0.75Cr0.25PO4
_cell_length_a                   10.54904(31)
_cell_length_b                   13.0073(4)
_cell_length_c                   6.33613(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     869.41(5)
_exptl_crystal_density_diffrn    3.4355
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m m a'
_cell_measurement_temperature    300

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,z
3 x,1/2-y,z
4 -x,1/2-y,z
5 -x,-y,-z
6 x,-y,-z
7 -x,1/2+y,-z
8 x,1/2+y,-z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2+y,1/2+z
11 1/2+x,-y,1/2+z
12 1/2-x,-y,1/2+z
13 1/2-x,1/2-y,1/2-z
14 1/2+x,1/2-y,1/2-z
15 1/2-x,y,1/2-z
16 1/2+x,y,1/2-z

# 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_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Cr1 Cr3+ 0.50000 0.50000 0.00000 0.1200 Uiso 0.0132(6) 4
Cr2 Cr3+ 0.25000 0.36507(11) 0.25000 0.3000 Uiso 0.0145(4) 8
P1 P 0.50000 0.25000 0.0891(5) 1.0000 Uiso 0.0086(10) 4
P2 P 0.25000 0.57337(17) 0.25000 1.0000 Uiso 0.0152(7) 8
O1 O2- 0.38051(30) 0.25000 0.2317(7) 1.0000 Uiso 0.0085(14) 8
O2 O2- 0.36059(22) 0.49272(18) 0.2190(5) 1.0000 Uiso 0.0174(12) 16
O3 O2- 0.22378(27) 0.63826(25) 0.05417(29) 1.0000 Uiso 0.0154(10) 16
O4 O2- 0.50000 0.34903(14) -0.0374(5) 1.0000 Uiso 0.0030(12) 8
Fe1 Fe3+ 0.50000 0.50000 0.00000 0.8800 Uiso 0.0132(6) 4
Fe2 Fe3+ 0.25000 0.36507(11) 0.25000 0.7000 Uiso 0.0145(4) 8

loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
Cr+3 2.88 9.6809 7.8114 2.876 0.1136 5.5946 0.3344 12.8288 32.8761 0.5183
0.3635
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.335 0.691
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Fe+3 9.12 11.1764 7.3863 3.3948 0.0724 4.6147 0.3005 11.6729 38.5566 0.9707
0.945
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.353 0.935
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
O-2 48 3.7694 2.5334 1.9158 1.5509 15.0797 6.3043 40.3445 0.3129 0.2279 0.5805
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.012 0.007
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
P 12 6.4345 4.1791 1.78 1.4908 1.9067 27.157 0.526 68.1645 1.1149 0.513
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.112 0.106
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'Cr0.72 Fe2.28 O12 P3'
_chemical_formula_weight         449.68

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O2 2.0241(17) 1_555 1_555 yes
Cr1 O2 2.0241(17) 1_555 2_655 yes
Cr1 O2 2.0241(17) 1_555 5_665 yes
Cr1 O2 2.0241(17) 1_555 6_565 yes
Cr1 O4 1.9780(18) 1_555 1_555 yes
Cr1 O4 1.9780(18) 1_555 5_665 yes
Cr2 O1 2.0370(20) 1_555 1_555 yes
Cr2 O1 2.0370(20) 1_555 13_555 yes
Cr2 O2 2.0387(21) 1_555 1_555 yes
Cr2 O2 2.0387(21) 1_555 15_555 yes
Cr2 O3 1.9475(18) 1_555 6_565 yes
Cr2 O3 1.9475(18) 1_555 12_565 yes
P1 O1 1.5508(25) 1_555 1_555 yes
P1 O1 1.5508(25) 1_555 2_655 yes
P1 O4 1.5172(22) 1_555 1_555 yes
P1 O4 1.5172(22) 1_555 3_555 yes
P2 O2 1.5812(21) 1_555 1_555 yes
P2 O2 1.5812(21) 1_555 15_555 yes
P2 O3 1.5259(21) 1_555 1_555 yes
P2 O3 1.5259(21) 1_555 15_555 yes
O1 Cr2 2.0370(20) 1_555 1_555 yes
O1 Cr2 2.0370(20) 1_555 3_555 yes
O1 P1 1.5508(25) 1_555 1_555 yes
O2 Cr1 2.0241(17) 1_555 1_555 yes
O2 Cr2 2.0387(21) 1_555 1_555 yes
O2 P2 1.5812(21) 1_555 1_555 yes
O3 Cr2 1.9475(18) 1_555 6_565 yes
O3 P2 1.5259(21) 1_555 1_555 yes
O4 Cr1 1.9780(18) 1_555 1_555 yes
O4 P1 1.5172(22) 1_555 1_555 yes
Fe1 O2 2.0241(17) 1_555 1_555 yes
Fe1 O2 2.0241(17) 1_555 2_655 yes
Fe1 O2 2.0241(17) 1_555 5_665 yes
Fe1 O2 2.0241(17) 1_555 6_565 yes
Fe1 O4 1.9780(18) 1_555 1_555 yes
Fe1 O4 1.9780(18) 1_555 5_665 yes
Fe2 O1 2.0370(20) 1_555 1_555 yes
Fe2 O1 2.0370(20) 1_555 13_555 yes
Fe2 O2 2.0387(22) 1_555 1_555 yes
Fe2 O2 2.0387(22) 1_555 15_555 yes
Fe2 O3 1.9475(18) 1_555 6_565 yes
Fe2 O3 1.9475(18) 1_555 12_565 yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O1 108.7(4) 1_555 1_555 2_655 yes
O1 P1 O4 107.93(9) 1_555 1_555 1_555 yes
O1 P1 O4 107.93(9) 2_655 1_555 1_555 yes
O1 P1 O4 107.93(9) 1_555 1_555 3_555 yes
O1 P1 O4 107.93(9) 2_655 1_555 3_555 yes
O4 P1 O4 116.21(28) 1_555 1_555 3_555 yes
O2 P2 O2 96.87(21) 1_555 1_555 15_555 yes
O2 P2 O3 113.56(13) 1_555 1_555 1_555 yes
O2 P2 O3 109.53(13) 15_555 1_555 1_555 yes
O2 P2 O3 109.53(13) 1_555 1_555 15_555 yes
O2 P2 O3 113.56(13) 15_555 1_555 15_555 yes
O3 P2 O3 112.84(27) 1_555 1_555 15_555 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    2505.698, -744.234, -141.124, 26.842, -8.116, 0.005, 

;

# Standard version of Instrument_Template template follows
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# 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_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_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 two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# 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

_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'


_diffrn_radiation_wavelength     0.75000
_refine_ls_R_F_factor            0.01347
_refine_ls_R_Fsqd_factor         0.01800
_pd_proc_ls_prof_R_factor        0.00753
_pd_proc_ls_prof_wR_factor       0.01054
_gsas_proc_ls_prof_R_B_factor    0.01074
_gsas_proc_ls_prof_wR_B_factor   0.01690
_pd_proc_ls_prof_wR_expected     0.00495
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.9900
_pd_proc_ls_background_function  
;
Background function: "chebyschev-1" function with 9 terms:
    4.146(7)e4, -4.688(13)e4, 2.244(9)e4, -1.028(5)e4, 1.98(3)e3, 
    2.05(4)e3, -2.31(5)e3, 1.32(4)e3, -389(24), 
  Background peak parameters: pos, int, sig, gam:
    8.752(31), 4.44(23)e6, 3.02(15)e4, 0.100, 
;
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             518
_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              8
_reflns_d_resolution_low         6.504
_reflns_d_resolution_high        0.787

# POWDER DATA TABLE
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        56.97920
_pd_meas_2theta_range_inc        0.02080
_pd_proc_2theta_range_min        4.97654
_pd_proc_2theta_range_max        56.95574
_pd_proc_2theta_range_inc        0.02080
_pd_proc_number_of_points        2500

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
117515.9218 118246.7908 117972.037 0.00000850949
117968.318 118247.0115 117967.5337 0.00000847685
118379.2761 118246.3394 117962.0042 0.00000844742
117868.3763 118244.7979 117955.4662 0.00000848404
117798.8479 118243.8011 117947.9377 0.00000848905
117567.9525 118240.5976 117939.4354 0.00000850572
117525.906 118236.5956 117929.9772 0.00000850876
117285.9564 118231.8177 117919.5785 0.00000852617
117478.7753 118226.2901 117908.2583 0.00000851218
118143.7205 118220.036 117896.0323 0.00000846427
118055.8608 118213.08 117882.9164 0.00000847057
117473.6676 118205.4501 117868.93 0.00000851255
117343.8175 118197.1675 117854.0848 0.00000852197
117647.1869 118188.261 117838.3997 0.00000849999
118092.5194 118178.7577 117821.8913 0.00000846794
118182.317 118168.6836 117804.5737 0.0000084615
117809.4912 118158.0654 117786.4619 0.00000848828
117846.7901 118146.9347 117767.5743 0.00000848559
117863.2135 118135.3168 117747.9221 0.00000848441
118145.0987 118123.2441 117727.5226 0.00000846417
117691.6165 118110.7464 117706.3898 0.00000849678
118351.3834 118097.8549 117684.537 0.00000844942
118106.5622 118084.6048 117661.9808 0.00000846693
118179.0209 118074.7406 117638.7337 0.00000846174
117809.061 118060.8917 117614.8084 0.00000848831
118351.0737 118046.7915 117590.2207 0.00000844944
118583.3617 118032.4774 117564.9824 0.00000843289
118502.119 118017.99 117539.1055 0.00000843867
117734.0994 118003.3756 117512.6063 0.00000849372
118018.1106 117988.6757 117485.4921 0.00000847328
118071.217 117973.9427 117457.7789 0.00000846946
118331.2593 117959.2266 117429.4768 0.00000845085
117766.2119 117944.5831 117400.5966 0.0000084914
118312.2145 117930.074 117371.1519 0.00000845221
118076.7807 117915.763 117341.1526 0.00000846907
118186.5467 117901.7186 117310.6072 0.0000084612
117853.881 117888.0217 117279.5307 0.00000848508
118104.8789 117874.7502 117247.9271 0.00000846705
118968.6293 117861.9993 117215.8095 0.00000840558
117842.7263 117849.8712 117183.1877 0.00000848589
118020.5803 117838.4777 117150.0697 0.0000084731
118356.8298 117827.9425 117116.4626 0.00000844903
118421.7779 117818.4101 117082.3789 0.00000844439
118773.1572 117810.0346 117047.8215 0.00000841941
118469.4575 117802.9978 117012.8012 0.00000844099
118091.4774 117797.5014 116977.3243 0.00000846801
118667.81 117793.7776 116941.3957 0.00000842689
118524.1769 117792.162 116905.025 0.0000084371
118371.1909 117792.8296 116868.2169 0.000008448
119119.5904 117796.4501 116830.9755 0.00000839492
118791.9936 117802.9568 116793.3092 0.00000841808
118760.2538 117813.0855 116755.2208 0.00000842033
118745.668 117827.4206 116716.7143 0.00000842136
118498.4989 117846.6627 116677.7974 0.00000843893
118841.3225 117871.6463 116638.4675 0.00000841458
119157.0948 117903.3914 116598.734 0.00000839228
118750.8109 117943.131 116558.5961 0.000008421
118758.4466 117992.3938 116518.0564 0.00000842045
119093.009 118053.074 116477.1191 0.0000083968
119126.9694 118127.5435 116435.7844 0.0000083944
119456.4737 118218.8187 116394.0523 0.00000837125
119231.4169 118330.7605 116351.9265 0.00000838705
119287.1311 118468.3765 116309.4063 0.00000838313
119349.8221 118638.2421 116266.4903 0.00000837873
119205.8269 118849.1367 116223.1772 0.00000838885
119719.4457 119112.9115 116179.4688 0.00000835286
120608.0891 119445.8314 116135.362 0.00000829132
120244.014 119870.5606 116090.8588 0.00000831642
120278.7499 120419.1959 116045.95 0.00000831402
121948.2673 121137.7089 116000.6385 0.0000082002
122223.2708 122092.4753 115954.9194 0.00000818175
123923.8318 123379.0742 115908.7875 0.00000806947
124545.5997 125130.6522 115862.242 0.00000802919
126961.5694 127515.0863 115815.2774 0.0000078764
130092.2448 130682.7912 115767.8889 0.00000768685
133907.9432 134573.8669 115720.0682 0.00000746782
137484.2243 138501.8255 115671.8156 0.00000727356
139911.4739 140888.599 115623.1187 0.00000714738
138672.4889 140284.7338 115573.9794 0.00000721124
135530.3669 137087.715 115524.3803 0.00000737842
131055.6953 133020.3563 115474.3221 0.00000763034
127971.4637 129352.7753 115423.7943 0.00000781424
124625.378 126478.7278 115372.7873 0.00000802405
122480.44 124343.06 115321.2958 0.00000816457
120690.5231 122776.9768 115269.31 0.00000828565
120318.7276 121623.7931 115216.8168 0.00000831126
119957.8896 120765.673 115163.8119 0.00000833626
119563.8992 120119.616 115110.2838 0.00000836373
118731.2358 119630.045 115056.2184 0.00000842238
118534.4186 119254.059 115001.6102 0.00000843637
118610.2659 118965.9336 114946.4447 0.00000843097
117908.8007 118746.4749 114890.712 0.00000848113
118372.2228 118582.1521 114834.4002 0.00000844793
118098.4332 118463.4043 114777.4932 0.00000846751
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