# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2110062'
loop_
_audit_author_name
_audit_author_address
'Gong Yun'
;Chongqing University, Chongqing, China
China
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2021-12-05 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         Al0.17V2O8
_chemical_formula_structural     ?
_chemical_formula_weight         234.47


_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                   11.723
_cell_length_b                   3.669
_cell_length_c                   15.498
_cell_angle_alpha                90.000
_cell_angle_beta                 88.377
_cell_angle_gamma                90.000
_cell_volume                     666.33
_cell_formula_units_Z            2
_cell_measurement_radiation      MoK\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    1.169
_exptl_crystal_F_000             224.4
_exptl_absorpt_coefficient_mu    0


_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_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         1.31
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_full        23.78
_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       16
_diffrn_reflns_limit_l_min       -15
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   ' 4 'Oxygen      ' 0.0106 0.0060 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'Al  ' 0 'Aluminium   ' 0.0645 0.5140 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'V   ' 1 'Vanadium    ' 0.3005 0.5294 ' 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             596
_reflns_number_gt                105
_reflns_threshold_expression     ' F >4.0 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              16
_reflns_limit_l_min              -15
_reflns_d_resolution_high        0.882
_reflns_d_resolution_low         15.492
_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         105
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.085
_refine_ls_wR_factor_all         0.099
_refine_ls_wR_factor_gt          0.099
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_gt    0.995
_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

Al 0.5000 0.5000 0.5000 0.170 0.054 uani al 0
V1 0.9320 0.0000 0.1294 0.250 0.021 uani v 1
V2 0.2228 0.0000 0.1336 0.250 0.021 uani v 1
O1 0.3974 0.0000 0.1027 0.250 0.019 uani o 1
O2 0.0717 0.0000 0.0970 0.250 0.029 uani o 1
O3 0.7502 0.0000 0.0677 0.250 0.042 uani o 1
O4 0.1991 0.0000 0.2708 0.250 0.032 uani o 1
O5 0.6074 0.0000 0.5079 0.250 0.029 uani o 1
O6 0.5033 0.5000 0.6548 0.250 0.027 uani o 1
O7 0.2500 0.2500 0.5000 0.250 0.026 uani o 1
O8 -0.0021 0.5000 0.2486 0.250 0.024 uani o 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33

Al 0.0536 0.0000 -0.0015 0.0536 0.0000 0.0536
V1 0.0201 0.0000 -0.0048 0.0203 0.0000 0.0228
V2 0.0232 0.0000 -0.0012 0.0120 0.0000 0.0276
O1 0.0149 0.0000 -0.0087 0.0325 0.0000 0.0103
O2 0.0385 0.0000 -0.0110 0.0321 0.0000 0.0172
O3 0.0292 0.0000 -0.0069 0.0399 0.0000 0.0560
O4 0.0157 0.0000 0.0109 0.0487 0.0000 0.0315
O5 0.0094 0.0000 0.0016 0.0371 0.0000 0.0414
O6 0.0288 0.0000 0.0012 0.0340 0.0000 0.0191
O7 0.0095 0.0084 0.0022 0.0342 -0.0036 0.0342
O8 0.0095 0.0000 0.0075 0.0148 0.0000 0.0474

# 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

Al O5 2.23 . . yes
Al O5 2.23 . 2_656 yes
V2 O1 2.09 . . yes
V2 O2 1.88 . . yes
V2 O4 2.14 . . yes
V2 O3 2.12 . 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

O5 Al O5 69.32 . . 2_656 yes
O1 V2 O2 149.15 . . . yes
O1 V2 O4 109.09 . . . yes
O1 V2 O3 75.84 . . 5_455 yes
O2 V2 O4 101.75 . . . yes
O2 V2 O3 89.19 . . 5_455 yes
O4 V2 O3 119.55 . . 5_455 yes
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2110063'
loop_
_audit_author_name
_audit_author_address
'Gong Yun'
;Chongqing University, Chongqing, China
China
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2021-12-05 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         Ca0.23V2O7
_chemical_formula_structural     ?
_chemical_formula_weight         223.10


_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                   11.899
_cell_length_b                   3.649
_cell_length_c                   14.041
_cell_angle_alpha                90.000
_cell_angle_beta                 82.703
_cell_angle_gamma                90.000
_cell_volume                     604.68
_cell_formula_units_Z            2
_cell_measurement_radiation      MoK\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    1.225
_exptl_crystal_F_000             213.2
_exptl_absorpt_coefficient_mu    0


_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         1.46
_diffrn_reflns_theta_max         23.62
_diffrn_reflns_theta_full        23.62
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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'
'Ca  ' 1 'Calcium     ' 0.2262 0.3064 ' 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'
'Ca  ' 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             527
_reflns_number_gt                81
_reflns_threshold_expression     ' F >3.0 σ(F) '
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_d_resolution_high        0.888
_reflns_d_resolution_low         13.927
_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         81
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.085
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_gt          0.094
_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

V1 0.9320 0.0000 0.1301 0.250 0.029 uani v 1
V2 0.2225 0.0000 0.1329 0.250 0.027 uani v 1
O1 0.3965 0.0000 0.1006 0.250 0.041 uani o 1
O2 0.0770 0.0000 0.0931 0.250 0.028 uani o 1
O3 0.7514 0.0000 0.0674 0.250 0.059 uani o 1
O4 0.9033 0.0000 0.2703 0.250 0.033 uani o 1
O6 0.6076 0.0000 0.5056 0.250 0.037 uani o 1
Ca1 0.5000 0.5000 0.5000 0.230 0.065 uani ca 0
O5 0.2002 0.0000 0.2642 0.250 0.033 uani o 1
O7 0.0008 0.5000 0.2519 0.250 0.037 uani o 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33

V1 0.0295 0.0000 -0.0060 0.0245 0.0000 0.0340
V2 0.0283 0.0000 -0.0034 0.0225 0.0000 0.0313
O1 0.0537 0.0000 0.0023 0.0482 0.0000 0.0183
O2 0.0276 0.0000 -0.0036 0.0431 0.0000 0.0125
O3 0.0336 0.0000 -0.0181 0.0553 0.0000 0.0904
O4 0.0301 0.0000 -0.0151 0.0409 0.0000 0.0304
O6 0.0180 0.0000 0.0007 0.0678 0.0000 0.0250
Ca1 0.0484 0.0000 -0.0200 0.0709 0.0000 0.0802
O5 0.0168 0.0000 -0.0102 0.0560 0.0000 0.0291
O7 0.0483 0.0000 -0.0123 0.0534 0.0000 0.0113

# 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

V1 O4 1.95 . . yes
V1 O1 1.93 . 5_555 yes
V2 O1 2.06 . . yes
V2 O2 1.89 . . yes
V2 O5 1.83 . . yes
V2 O3 2.05 . 5_455 yes
Ca1 O6 2.24 . 2_656 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

O4 V1 O1 101.58 . . 5_555 yes
O1 V2 O2 150.31 . . . yes
O1 V2 O5 103.58 . . . yes
O1 V2 O3 78.19 . . 5_455 yes
O2 V2 O5 106.11 . . . yes
O2 V2 O3 88.56 . . 5_455 yes
O5 V2 O3 116.50 . . 5_455 yes
O6 Ca1 O6 70.67 . . 2_656 yes
