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

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

data_global
_audit_block_doi                 10.25505/fiz.icsd.cc2d023m
_database_code_depnum_ccdc_archive 'CCDC 2204599'
loop_
_audit_author_name
_audit_author_address
'Yun Gong'
;Chongqing University
China
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_audit_creation_date             ?
_audit_creation_method           ?
_iucr_compatibility_tag          ?
# DATA SECTION OF BLOCK ##################################
_chemical_name_systematic        
;
;
_chemical_compound_source        
;
;
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_formula_moiety         'Ce0.25V2O5(H2O), H2O'
_chemical_formula_structural     ?
_chemical_formula_weight         995.64


_chemical_melting_point          ?
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    
; SIR2011 (Burla et al., 2011)
;
_computing_structure_refinement  
; SIR2011 (Burla et al., 2011)
;
_computing_molecular_graphics    
; SIR2011 (Burla et al., 2011)
;
_computing_publication_material  
; SIR2011 (Burla et al., 2011)
;

_cell_length_a                   11.726
_cell_length_b                   3.651
_cell_length_c                   12.122
_cell_angle_alpha                90.000
_cell_angle_beta                 87.755
_cell_angle_gamma                90.000
_cell_volume                     518.49
_cell_formula_units_Z            1
_cell_measurement_radiation      CuK\a
_cell_measurement_wavelength     0.71073
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_cell_measurement_temperature    293

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z


_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.188
_exptl_crystal_F_000             466
_exptl_absorpt_coefficient_mu    ?


_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.0000


_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a


_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_detector       ?
_diffrn_measurement_device       ?
_diffrn_measurement_method       ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
_diffrn_reflns_number            ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     ?


_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         23.60
_diffrn_reflns_theta_full        23.60
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'O   ' 7 'Oxygen      ' 0.0106 0.0060 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'V   ' 2 'Vanadium    ' 0.3005 0.5294 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'Ce  ' 0 'Cerium      ' -0.2486 2.6331 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'O   ' 0 '            ' 0.0000 0.0000 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'


_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_reflns_number_total             454
_reflns_number_gt                40
_reflns_threshold_expression     ' F >3.0 σ(F) '
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_d_resolution_high        0.888
_reflns_d_resolution_low         12.113
_refine_ls_structure_factor_coef F


_refine_ls_extinction_method     none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?
_refine_ls_abs_structure_details 
;
;
_refine_ls_matrix_type           Full
_refine_ls_hydrogen_treatment    ?
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;     w=1.0
;
_refine_ls_number_reflns         40
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_all         0.0703
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_gt    1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_diff_density_rms         ?

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
_atom_site_symmetry_multiplicity

Ce1 0.5000 0.5000 0.5000 0.5 0.013 uani ce 2
V1 0.9322 0.0000 0.1295 1.0 0.013 uani v 4
V2 0.2227 0.0000 0.1328 1.0 0.013 uani v 4
O1 0.3962 0.0000 0.0992 1.0 0.013 uani o 4
O2 0.0818 0.0000 0.0916 1.0 0.013 uani o 4
O3 0.7520 0.0000 0.0632 1.0 0.013 uani o 4
O4 0.9044 0.0000 0.2699 1.0 0.013 uani o 4
O5 0.2005 0.0000 0.2670 1.0 0.013 uani o 4
O6 0.6070 0.0000 0.5033 1.0 0.013 uani o 4
O7 0.2500 0.2500 0.5000 1.0 0.013 uani o 4



# 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

Ce1 O6 2.22 . . yes
Ce1 O6 2.22 . 2_656 yes
V1 O3 2.29 . . yes
V1 O4 1.72 . . yes
V1 O1 1.91 . 5_555 yes
V2 O1 2.06 . . yes
V2 O2 1.74 . . yes
V2 O5 1.64 . . yes
V2 O3 2.03 . 5_455 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

O6 Ce1 O6 69.10 . . 2_656 yes
O3 V1 O4 101.86 . . . yes
O3 V1 O1 73.68 . . 5_555 yes
O4 V1 O1 98.94 . . 5_555 yes
O1 V2 O2 151.98 . . . yes
O1 V2 O5 108.30 . . . yes
O1 V2 O3 76.61 . . 5_455 yes
O2 V2 O5 99.73 . . . yes
O2 V2 O3 91.59 . . 5_455 yes
O5 V2 O3 115.45 . . 5_455 yes
