# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_PbRhO3
_database_code_depnum_ccdc_archive 'CCDC 2324705'
loop_
_audit_author_name
_audit_author_address
'Sean Injac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT731_PbRhO3              
;
PROBLEM: Bond    Calc     2.19(2), Rep      2.2(2) ......         10 su-Rat
RESPONSE: Reported bond length is within rounding of calculated
;
_vrf_SHFSU01_PbRhO3              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.05
RESPONSE: Standard convergence criteria for FULLPROF
;
_vrf_PLAT080_PbRhO3              
;
PROBLEM: Maximum Shift/Error ............................       0.10 Why ?
RESPONSE: Standard convergence criteria for FULLPROF
;
# Added during the CSD deposition process: Wednesday 10 January 2024 03:39 PM
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        'lead rhodium oxide'
_chemical_name_common            'lead rhodate'
_chemical_formula_moiety         'O3 Pb Rh'
_chemical_formula_sum            'O3 Pb Rh'
_chemical_formula_weight         358.11

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x-y,x,z+1/2
-y,-x,-z+1/2
-y,x-y,z
x-y,-y,-z
-x,-y,z+1/2
x,x-y,-z+1/2
-x+y,y,-z+1/2
y,-x+y,z+1/2
-x+y,-x,z
y,x,-z
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z+1/2
y,x,z+1/2
y,-x+y,-z
-x+y,y,z
x,y,-z+1/2
-x,-x+y,z+1/2
x-y,-y,z+1/2
-y,x-y,-z+1/2
x-y,x,-z
-y,-x,z
x,x-y,z

_cell_length_a                   3.61215(2)
_cell_length_b                   3.61215(2)
_cell_length_c                   11.15858(14)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_volume                     126.0874(20)
_cell_formula_units_Z            2
_cell_measurement_temperature    300

_pd_prep_pressure                19000000
_pd_prep_temperature             1473


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

# 7. EXPERIMENTAL DATA


# 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               
; Spring8
;
_diffrn_ambient_temperature      300
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Powder Diffractometer'
_diffrn_radiation_type           synchrotron

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

_pd_meas_number_of_points        15239
_pd_meas_2theta_range_min        2.03000
_pd_meas_2theta_range_max        62.95400
_pd_meas_2theta_range_inc        0.003999

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

# 8. REFINEMENT DATA

# The next three items are given as text.

_pd_proc_ls_profile_function     
'Thompson-Cox-Hastings pseudo-Voigt * Axial divergence asymmetry'
_pd_proc_ls_background_function  'Chebychev Polynomial'

#  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        1.4614
_pd_proc_ls_prof_wR_factor       2.0937
_pd_proc_ls_prof_wR_expected     0.3951

#  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       53.1599
_pd_proc_ls_prof_cwR_factor      19.2053
_pd_proc_ls_prof_cwR_expected    3.6243

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

_pd_proc_ls_prof_chi2            28.0803
_pd_proc_ls_prof_echi2           29.1439

#  Items related to LS refinement

_refine_ls_R_I_factor            73.3561
_refine_ls_number_reflns         87
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   5.39
_refine_ls_shift/su_max          0.1

# 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        2.0269
_pd_proc_2theta_range_max        62.9509
_pd_proc_2theta_range_inc        0.003999
_pd_proc_wavelength              0.774488

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

_computing_structure_refinement  FULLPROF

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

# 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 # Not in version 2.0.1
_atom_site_type_symbol
Pb1 0.00000 0.00000 0.00000 0.021(2) 1.00000 Uiso Pb
Rh1 0.33333 0.66667 0.25000 0.007(3) 1.00000 Uiso Rh
O1 0.00000 0.00000 0.25000 0.01267 1.00000 Uiso O
O2 0.33333 0.66667 0.060(6) 0.01267 1.00006 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 

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Pb1 O1 2a 2b 2.7896(1)
Pb1 O2 2a 4f 2.2(2)
Rh1 O1 2c 2b 2.0855(1)
Rh1 O2 2c 4f 2.12(7)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
O1 Rh1 O1 2b 2c 2b 120
O1 Rh1 O2 2b 2c 4f 90(3)
O1 Pb1 O2 2b 2a 4f 72.2(14)
O2 Pb1 O2 4f 2a 4f 111.1(8)

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method 'As recovered powder'
####################################################################### 
# 
# 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_Pb2Rh2O7
_database_code_depnum_ccdc_archive 'CCDC 2324706'
loop_
_audit_author_name
_audit_author_address
'Sean Injac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT701_Pb2Rh2O7            
;
PROBLEM: Bond    Calc   5.6095(5), Rep   2.4364(8), Dev..    6346.20 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_PLAT701_Pb2Rh2O7_2          
;
PROBLEM: Bond    Calc  3.8374(14), Rep   1.9869(7), Dev..    1321.79 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_PLAT702_Pb2Rh2O7            
;
PROBLEM: Angle   Calc    18.09(2), Rep   101.89(5), Dev..    4190.00 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_PLAT702_Pb2Rh2O7_2          
;
PROBLEM: Angle   Calc    18.09(2), Rep    78.11(2), Dev..    3000.75 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_SHFSU01_Pb2Rh2O7            
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.05
RESPONSE: Standard FULLPROF convergence criteria (0.1)
;
_vrf_PLAT042_Pb2Rh2O7            
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: calc corresponds to 4x standard moiety formula
;
_vrf_PLAT080_Pb2Rh2O7            
;
PROBLEM: Maximum Shift/Error ............................       0.10 Why ?
RESPONSE: Standard FULLPROF convergence criteria
;
_vrf_PLAT731_Pb2Rh2O7            
;
PROBLEM: Bond    Calc 2.18790(10), Rep   2.1879(5) ......          5 su-Rat
RESPONSE: rounding 
;
_vrf_PLAT732_Pb2Rh2O7            
;
PROBLEM: Angle   Calc    18.09(2), Rep   101.89(5) ......       2.50 s.u.-R
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
# Added during the CSD deposition process: Wednesday 10 January 2024 03:39 PM
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        'lead rhodium oxide'
_chemical_name_common            'lead rhodate'
_chemical_formula_sum            'O7 Pb2 Rh2'
_chemical_formula_moiety         'O7 Pb2 Rh2'
_chemical_formula_weight         732.21

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
PB 0.94050 V.F._Sears_Neutron_News_3_26_(1992)
RH 0.58800 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
-x+1/4,-y+1/4,z
y,z,x
-y+1/4,-z+1/4,x
y,-z+1/4,-x+1/4
-y+1/4,z,-x+1/4
z,x,y
-z+1/4,x,-y+1/4
-z+1/4,-x+1/4,y
z,-x+1/4,-y+1/4
y,x,z
-y+1/4,x,-z+1/4
y,-x+1/4,-z+1/4
-y+1/4,-x+1/4,z
z,y,x
-z+1/4,-y+1/4,x
-z+1/4,y,-x+1/4
z,-y+1/4,-x+1/4
x,z,y
x,-z+1/4,-y+1/4
-x+1/4,-z+1/4,y
-x+1/4,z,-y+1/4
-x,-y,-z
-x,y+3/4,z+3/4
x+3/4,-y,z+3/4
x+3/4,y+3/4,-z
-y,-z,-x
y+3/4,z+3/4,-x
-y,z+3/4,x+3/4
y+3/4,-z,x+3/4
-z,-x,-y
z+3/4,-x,y+3/4
z+3/4,x+3/4,-y
-z,x+3/4,y+3/4
-y,-x,-z
y+3/4,-x,z+3/4
-y,x+3/4,z+3/4
y+3/4,x+3/4,-z
-z,-y,-x
z+3/4,y+3/4,-x
z+3/4,-y,x+3/4
-z,y+3/4,x+3/4
-x,-z,-y
-x,z+3/4,y+3/4
x+3/4,z+3/4,-y
x+3/4,-z,y+3/4
x+1/2,y+1/2,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
-x+3/4,-y+3/4,z
y+1/2,z+1/2,x
-y+3/4,-z+3/4,x
y+1/2,-z+3/4,-x+1/4
-y+3/4,z+1/2,-x+1/4
z+1/2,x+1/2,y
-z+3/4,x+1/2,-y+1/4
-z+3/4,-x+3/4,y
z+1/2,-x+3/4,-y+1/4
y+1/2,x+1/2,z
-y+3/4,x+1/2,-z+1/4
y+1/2,-x+3/4,-z+1/4
-y+3/4,-x+3/4,z
z+1/2,y+1/2,x
-z+3/4,-y+3/4,x
-z+3/4,y+1/2,-x+1/4
z+1/2,-y+3/4,-x+1/4
x+1/2,z+1/2,y
x+1/2,-z+3/4,-y+1/4
-x+3/4,-z+3/4,y
-x+3/4,z+1/2,-y+1/4
-x+1/2,-y+1/2,-z
-x+1/2,y+1/4,z+3/4
x+1/4,-y+1/2,z+3/4
x+1/4,y+1/4,-z
-y+1/2,-z+1/2,-x
y+1/4,z+1/4,-x
-y+1/2,z+1/4,x+3/4
y+1/4,-z+1/2,x+3/4
-z+1/2,-x+1/2,-y
z+1/4,-x+1/2,y+3/4
z+1/4,x+1/4,-y
-z+1/2,x+1/4,y+3/4
-y+1/2,-x+1/2,-z
y+1/4,-x+1/2,z+3/4
-y+1/2,x+1/4,z+3/4
y+1/4,x+1/4,-z
-z+1/2,-y+1/2,-x
z+1/4,y+1/4,-x
z+1/4,-y+1/2,x+3/4
-z+1/2,y+1/4,x+3/4
-x+1/2,-z+1/2,-y
-x+1/2,z+1/4,y+3/4
x+1/4,z+1/4,-y
x+1/4,-z+1/2,y+3/4
x+1/2,y,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
-x+3/4,-y+1/4,z+1/2
y+1/2,z,x+1/2
-y+3/4,-z+1/4,x+1/2
y+1/2,-z+1/4,-x+3/4
-y+3/4,z,-x+3/4
z+1/2,x,y+1/2
-z+3/4,x,-y+3/4
-z+3/4,-x+1/4,y+1/2
z+1/2,-x+1/4,-y+3/4
y+1/2,x,z+1/2
-y+3/4,x,-z+3/4
y+1/2,-x+1/4,-z+3/4
-y+3/4,-x+1/4,z+1/2
z+1/2,y,x+1/2
-z+3/4,-y+1/4,x+1/2
-z+3/4,y,-x+3/4
z+1/2,-y+1/4,-x+3/4
x+1/2,z,y+1/2
x+1/2,-z+1/4,-y+3/4
-x+3/4,-z+1/4,y+1/2
-x+3/4,z,-y+3/4
-x+1/2,-y,-z+1/2
-x+1/2,y+3/4,z+1/4
x+1/4,-y,z+1/4
x+1/4,y+3/4,-z+1/2
-y+1/2,-z,-x+1/2
y+1/4,z+3/4,-x+1/2
-y+1/2,z+3/4,x+1/4
y+1/4,-z,x+1/4
-z+1/2,-x,-y+1/2
z+1/4,-x,y+1/4
z+1/4,x+3/4,-y+1/2
-z+1/2,x+3/4,y+1/4
-y+1/2,-x,-z+1/2
y+1/4,-x,z+1/4
-y+1/2,x+3/4,z+1/4
y+1/4,x+3/4,-z+1/2
-z+1/2,-y,-x+1/2
z+1/4,y+3/4,-x+1/2
z+1/4,-y,x+1/4
-z+1/2,y+3/4,x+1/4
-x+1/2,-z,-y+1/2
-x+1/2,z+3/4,y+1/4
x+1/4,z+3/4,-y+1/2
x+1/4,-z,y+1/4
x,y+1/2,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
-x+1/4,-y+3/4,z+1/2
y,z+1/2,x+1/2
-y+1/4,-z+3/4,x+1/2
y,-z+3/4,-x+3/4
-y+1/4,z+1/2,-x+3/4
z,x+1/2,y+1/2
-z+1/4,x+1/2,-y+3/4
-z+1/4,-x+3/4,y+1/2
z,-x+3/4,-y+3/4
y,x+1/2,z+1/2
-y+1/4,x+1/2,-z+3/4
y,-x+3/4,-z+3/4
-y+1/4,-x+3/4,z+1/2
z,y+1/2,x+1/2
-z+1/4,-y+3/4,x+1/2
-z+1/4,y+1/2,-x+3/4
z,-y+3/4,-x+3/4
x,z+1/2,y+1/2
x,-z+3/4,-y+3/4
-x+1/4,-z+3/4,y+1/2
-x+1/4,z+1/2,-y+3/4
-x,-y+1/2,-z+1/2
-x,y+1/4,z+1/4
x+3/4,-y+1/2,z+1/4
x+3/4,y+1/4,-z+1/2
-y,-z+1/2,-x+1/2
y+3/4,z+1/4,-x+1/2
-y,z+1/4,x+1/4
y+3/4,-z+1/2,x+1/4
-z,-x+1/2,-y+1/2
z+3/4,-x+1/2,y+1/4
z+3/4,x+1/4,-y+1/2
-z,x+1/4,y+1/4
-y,-x+1/2,-z+1/2
y+3/4,-x+1/2,z+1/4
-y,x+1/4,z+1/4
y+3/4,x+1/4,-z+1/2
-z,-y+1/2,-x+1/2
z+3/4,y+1/4,-x+1/2
z+3/4,-y+1/2,x+1/4
-z,y+1/4,x+1/4
-x,-z+1/2,-y+1/2
-x,z+1/4,y+1/4
x+3/4,z+1/4,-y+1/2
x+3/4,-z+1/2,y+1/4

_cell_length_a                   10.105662(13)
_cell_length_b                   10.105662(13)
_cell_length_c                   10.105662(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1032.035(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    300

_pd_prep_pressure                19000000
_pd_prep_temperature             1473

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

# 7. EXPERIMENTAL DATA


# 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               
; ANSTO
;
_diffrn_ambient_temperature      300
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.62163
_diffrn_measurement_device_type  'ECHIDNA High Resolution Diffractometer ACNS'

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

_pd_meas_number_of_points        3194
_pd_meas_2theta_range_min        4.31390
_pd_meas_2theta_range_max        163.90656
_pd_meas_2theta_range_inc        0.049997

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

# 8. REFINEMENT DATA

# The next three items are given as text.

_pd_proc_ls_profile_function     
'Thompson-Cox-Hastings pseudo-Voigt * Axial divergence asymmetry'
_pd_proc_ls_background_function  'Chebychev Polynomial'

#  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        3.3037
_pd_proc_ls_prof_wR_factor       4.4164
_pd_proc_ls_prof_wR_expected     2.8740

#  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       25.9365
_pd_proc_ls_prof_cwR_factor      18.8121
_pd_proc_ls_prof_cwR_expected    12.2420

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

_pd_proc_ls_prof_chi2            2.3614
_pd_proc_ls_prof_echi2           2.3591

#  Items related to LS refinement

_refine_ls_R_I_factor            7.3822
_refine_ls_number_reflns         69
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   1.435
_refine_ls_shift/su_max          0.1

# 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        4.3203
_pd_proc_2theta_range_max        163.9130
_pd_proc_2theta_range_inc        0.049997
_pd_proc_wavelength              1.621632

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   '0-10, 161-180'

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

_computing_structure_refinement  FULLPROF

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

# 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
Pb1 0.50000 0.50000 0.50000 0.0044(4) 1.00000 Uiso Pb
Rh1 0.00000 0.00000 0.00000 0.0001(5) 1.00000 Uiso Rh
O1 0.33607(16) 0.12500 0.12500 0.0034(4) 1.00004 Uiso O
O2 0.37500 0.37500 0.37500 0.0024(9) 1.00012 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 

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Pb1 O1 16d 48f 2.4364(8)
Pb1 O2 16d 8b 2.1879(5)
Rh1 O1 16c 48f 1.9869(7)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
O1 Rh1 O1 48f 16c 48f 98.77(8)
O1 Rh1 O1 48f 16c 48f 81.23(4)
O1 Pb1 O1 48f 16d 48f 115.87(3)
O1 Pb1 O1 48f 16d 48f 64.13(6)
O1 Pb1 O2 48f 16d 8b 101.89(5)
O1 Pb1 O2 48f 16d 8b 78.105(20)

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method 'As recovered powder'
####################################################################### 
# 
# 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_Y2Rh2O7
_database_code_depnum_ccdc_archive 'CCDC 2324707'
loop_
_audit_author_name
_audit_author_address
'Sean Injac'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT701_Y2Rh2O7             
;
PROBLEM: Bond    Calc   5.6187(5), Rep   2.4364(8), Dev..    6364.60 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_PLAT701_Y2Rh2O7_2           
;
PROBLEM: Bond    Calc 2.19070(10), Rep   2.1879(5), Dev..      28.00 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_PLAT701_Y2Rh2O7_3           
;
PROBLEM: Bond    Calc  3.8358(15), Rep   1.9863(7), Dev..    1233.00 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_PLAT702_Y2Rh2O7             
;
PROBLEM: Angle   Calc    18.02(2), Rep   101.77(5), Dev..    4187.50 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_PLAT702_Y2Rh2O7_2           
;
PROBLEM: Angle   Calc    18.02(2), Rep    78.23(2), Dev..    3010.50 Sigma
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
_vrf_SHFSU01_Y2Rh2O7             
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.05
RESPONSE: Standard FULLPROF convergence criteria
;
_vrf_PLAT041_Y2Rh2O7             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: calculated formula corresponds to 4x reported formula
;
_vrf_PLAT042_Y2Rh2O7             
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: calculated formula corresponds to 4x reported formula
;
_vrf_PLAT080_Y2Rh2O7             
;
PROBLEM: Maximum Shift/Error ............................       0.10 Why ?
RESPONSE: Standard FULLPROF convergence criteria
;
_vrf_PLAT731_Y2Rh2O7             
;
PROBLEM: Bond    Calc 2.19070(10), Rep   2.1879(5) ......          5 su-Rat
RESPONSE: rounding
;
_vrf_PLAT732_Y2Rh2O7             
;
PROBLEM: Angle   Calc    18.02(2), Rep   101.77(5) ......       2.50 s.u.-R
RESPONSE: Error due to choice of asymmetric unit (cif matches publication, which is not the smallest asymmetric unit, thereby giving incorrect bond angles / distances)
;
# Added during the CSD deposition process: Wednesday 10 January 2024 03:39 PM
# end Validation Reply Form


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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; yttrium rhodium oxide
;
_chemical_name_common            'yttrium rhodate'
_chemical_formula_moiety         'O7 Y2 Rh2'
_chemical_formula_sum            'O7 Y2 Rh2'
_chemical_formula_weight         495.62
loop_
_atom_type_symbol
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
y 17.77600 1.40290 10.29460 12.80060 5.72629 0.12560 3.26588 104.35400 1.91213
-0.40600 2.41100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
rh 19.29570 0.75154 14.35010 8.21758 4.73425 25.87490 1.28918 98.60620 5.32800
-2.64900 0.59600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00300 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
-x+1/4,-y+1/4,z
y,z,x
-y+1/4,-z+1/4,x
y,-z+1/4,-x+1/4
-y+1/4,z,-x+1/4
z,x,y
-z+1/4,x,-y+1/4
-z+1/4,-x+1/4,y
z,-x+1/4,-y+1/4
y,x,z
-y+1/4,x,-z+1/4
y,-x+1/4,-z+1/4
-y+1/4,-x+1/4,z
z,y,x
-z+1/4,-y+1/4,x
-z+1/4,y,-x+1/4
z,-y+1/4,-x+1/4
x,z,y
x,-z+1/4,-y+1/4
-x+1/4,-z+1/4,y
-x+1/4,z,-y+1/4
-x,-y,-z
-x,y+3/4,z+3/4
x+3/4,-y,z+3/4
x+3/4,y+3/4,-z
-y,-z,-x
y+3/4,z+3/4,-x
-y,z+3/4,x+3/4
y+3/4,-z,x+3/4
-z,-x,-y
z+3/4,-x,y+3/4
z+3/4,x+3/4,-y
-z,x+3/4,y+3/4
-y,-x,-z
y+3/4,-x,z+3/4
-y,x+3/4,z+3/4
y+3/4,x+3/4,-z
-z,-y,-x
z+3/4,y+3/4,-x
z+3/4,-y,x+3/4
-z,y+3/4,x+3/4
-x,-z,-y
-x,z+3/4,y+3/4
x+3/4,z+3/4,-y
x+3/4,-z,y+3/4
x+1/2,y+1/2,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
-x+3/4,-y+3/4,z
y+1/2,z+1/2,x
-y+3/4,-z+3/4,x
y+1/2,-z+3/4,-x+1/4
-y+3/4,z+1/2,-x+1/4
z+1/2,x+1/2,y
-z+3/4,x+1/2,-y+1/4
-z+3/4,-x+3/4,y
z+1/2,-x+3/4,-y+1/4
y+1/2,x+1/2,z
-y+3/4,x+1/2,-z+1/4
y+1/2,-x+3/4,-z+1/4
-y+3/4,-x+3/4,z
z+1/2,y+1/2,x
-z+3/4,-y+3/4,x
-z+3/4,y+1/2,-x+1/4
z+1/2,-y+3/4,-x+1/4
x+1/2,z+1/2,y
x+1/2,-z+3/4,-y+1/4
-x+3/4,-z+3/4,y
-x+3/4,z+1/2,-y+1/4
-x+1/2,-y+1/2,-z
-x+1/2,y+1/4,z+3/4
x+1/4,-y+1/2,z+3/4
x+1/4,y+1/4,-z
-y+1/2,-z+1/2,-x
y+1/4,z+1/4,-x
-y+1/2,z+1/4,x+3/4
y+1/4,-z+1/2,x+3/4
-z+1/2,-x+1/2,-y
z+1/4,-x+1/2,y+3/4
z+1/4,x+1/4,-y
-z+1/2,x+1/4,y+3/4
-y+1/2,-x+1/2,-z
y+1/4,-x+1/2,z+3/4
-y+1/2,x+1/4,z+3/4
y+1/4,x+1/4,-z
-z+1/2,-y+1/2,-x
z+1/4,y+1/4,-x
z+1/4,-y+1/2,x+3/4
-z+1/2,y+1/4,x+3/4
-x+1/2,-z+1/2,-y
-x+1/2,z+1/4,y+3/4
x+1/4,z+1/4,-y
x+1/4,-z+1/2,y+3/4
x+1/2,y,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
-x+3/4,-y+1/4,z+1/2
y+1/2,z,x+1/2
-y+3/4,-z+1/4,x+1/2
y+1/2,-z+1/4,-x+3/4
-y+3/4,z,-x+3/4
z+1/2,x,y+1/2
-z+3/4,x,-y+3/4
-z+3/4,-x+1/4,y+1/2
z+1/2,-x+1/4,-y+3/4
y+1/2,x,z+1/2
-y+3/4,x,-z+3/4
y+1/2,-x+1/4,-z+3/4
-y+3/4,-x+1/4,z+1/2
z+1/2,y,x+1/2
-z+3/4,-y+1/4,x+1/2
-z+3/4,y,-x+3/4
z+1/2,-y+1/4,-x+3/4
x+1/2,z,y+1/2
x+1/2,-z+1/4,-y+3/4
-x+3/4,-z+1/4,y+1/2
-x+3/4,z,-y+3/4
-x+1/2,-y,-z+1/2
-x+1/2,y+3/4,z+1/4
x+1/4,-y,z+1/4
x+1/4,y+3/4,-z+1/2
-y+1/2,-z,-x+1/2
y+1/4,z+3/4,-x+1/2
-y+1/2,z+3/4,x+1/4
y+1/4,-z,x+1/4
-z+1/2,-x,-y+1/2
z+1/4,-x,y+1/4
z+1/4,x+3/4,-y+1/2
-z+1/2,x+3/4,y+1/4
-y+1/2,-x,-z+1/2
y+1/4,-x,z+1/4
-y+1/2,x+3/4,z+1/4
y+1/4,x+3/4,-z+1/2
-z+1/2,-y,-x+1/2
z+1/4,y+3/4,-x+1/2
z+1/4,-y,x+1/4
-z+1/2,y+3/4,x+1/4
-x+1/2,-z,-y+1/2
-x+1/2,z+3/4,y+1/4
x+1/4,z+3/4,-y+1/2
x+1/4,-z,y+1/4
x,y+1/2,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
-x+1/4,-y+3/4,z+1/2
y,z+1/2,x+1/2
-y+1/4,-z+3/4,x+1/2
y,-z+3/4,-x+3/4
-y+1/4,z+1/2,-x+3/4
z,x+1/2,y+1/2
-z+1/4,x+1/2,-y+3/4
-z+1/4,-x+3/4,y+1/2
z,-x+3/4,-y+3/4
y,x+1/2,z+1/2
-y+1/4,x+1/2,-z+3/4
y,-x+3/4,-z+3/4
-y+1/4,-x+3/4,z+1/2
z,y+1/2,x+1/2
-z+1/4,-y+3/4,x+1/2
-z+1/4,y+1/2,-x+3/4
z,-y+3/4,-x+3/4
x,z+1/2,y+1/2
x,-z+3/4,-y+3/4
-x+1/4,-z+3/4,y+1/2
-x+1/4,z+1/2,-y+3/4
-x,-y+1/2,-z+1/2
-x,y+1/4,z+1/4
x+3/4,-y+1/2,z+1/4
x+3/4,y+1/4,-z+1/2
-y,-z+1/2,-x+1/2
y+3/4,z+1/4,-x+1/2
-y,z+1/4,x+1/4
y+3/4,-z+1/2,x+1/4
-z,-x+1/2,-y+1/2
z+3/4,-x+1/2,y+1/4
z+3/4,x+1/4,-y+1/2
-z,x+1/4,y+1/4
-y,-x+1/2,-z+1/2
y+3/4,-x+1/2,z+1/4
-y,x+1/4,z+1/4
y+3/4,x+1/4,-z+1/2
-z,-y+1/2,-x+1/2
z+3/4,y+1/4,-x+1/2
z+3/4,-y+1/2,x+1/4
-z,y+1/4,x+1/4
-x,-z+1/2,-y+1/2
-x,z+1/4,y+1/4
x+3/4,z+1/4,-y+1/2
x+3/4,-z+1/2,y+1/4

_cell_length_a                   10.11833(5)
_cell_length_b                   10.11833(5)
_cell_length_c                   10.11833(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1035.920(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    300

# 7. EXPERIMENTAL DATA

_pd_instr_location               
; Spring8
;
_diffrn_ambient_temperature      300
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Powder Diffractometer'
_diffrn_radiation_type           synchrotron

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

_pd_meas_number_of_points        12684
_pd_meas_2theta_range_min        2.11800
_pd_meas_2theta_range_max        78.21600
_pd_meas_2theta_range_inc        0.005999

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

# 8. REFINEMENT DATA

_pd_proc_ls_profile_function     
'Thompson-Cox-Hastings pseudo-Voigt * Axial divergence asymmetry'
_pd_proc_ls_background_function  'Chebychev Polynomial'

#  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        1.8036
_pd_proc_ls_prof_wR_factor       2.3550
_pd_proc_ls_prof_wR_expected     0.5407

#  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       61.2359
_pd_proc_ls_prof_cwR_factor      19.8215
_pd_proc_ls_prof_cwR_expected    4.5511

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

_pd_proc_ls_prof_chi2            18.9687
_pd_proc_ls_prof_echi2           19.0313

#  Items related to LS refinement

_refine_ls_R_I_factor            9.3265
_refine_ls_number_reflns         491
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   1.897
_refine_ls_shift/su_max          0.1

# 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        2.1190
_pd_proc_2theta_range_max        78.2170
_pd_proc_2theta_range_inc        0.005999
_pd_proc_wavelength              0.495819

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

_computing_structure_refinement  FULLPROF

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

# 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
Y1 0.50000 0.50000 0.50000 0.0018(5) 1.00000 Uiso Y
RH1 0.00000 0.00000 0.00000 0.0007(4) 1.00000 Uiso Rh
O1 0.37500 0.37500 0.37500 0.0003(12) 1.00012 Uiso O
O2 0.33535(17) 0.12500 0.12500 0.0037(4) 1.00004 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 

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Y1 O2 16d 48f 2.4364(8)
Y1 O1 16d 8b 2.1879(5)
Rh1 O2 16c 48f 1.9863(7)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
O2 Rh1 O2 48f 16c 48f 98.53(8)
O2 Rh1 O2 48f 16c 48f 81.47(4)
O2 Y1 O2 48f 16d 48f 115.95(3)
O2 Y1 O2 48f 16d 48f 64.05(7)
O2 Y1 O1 48f 16d 8b 101.77(5)
O2 Y1 O1 48f 16d 8b 78.23(2)

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method 'As recovered powder'
