# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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                 10.5517/ccdc.csd.cc2hc401
_database_code_depnum_ccdc_archive 'CCDC 2304602'
loop_
_audit_author_name
_audit_author_address
'Gong Yun'
;Chongqing University, Chongqing, China
China
;
_audit_update_record             
;
2023-10-30 deposited with the CCDC.	2023-11-13 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         'Na0.98, Ti1.3, O3'
_chemical_formula_sum            'Na1.96, Ti2.60, O6'
_chemical_formula_structural     ?
_chemical_formula_weight         265.52


_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                   3.805
_cell_length_b                   16.987
_cell_length_c                   3.023
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     195.39
_cell_formula_units_Z            1
_cell_measurement_radiation      CuK\a
_cell_measurement_wavelength     1.5406
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.59

_cell_measurement_temperature    293

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'I m m 2'
_symmetry_Int_Tables_number      44
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,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2-x,1/2+y,1/2+z
8 1/2+x,1/2-y,1/2+z


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_F_000             126.8
_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     1.5406
_diffrn_radiation_type           CuK\a


_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_detector       ?
_diffrn_measurement_device       PANalytical
_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            8758
_diffrn_reflns_av_R_equivalents  0.1
_diffrn_reflns_av_unetI/netI     ?


_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_full        23.59
_diffrn_measured_fraction_theta_max 60
_diffrn_measured_fraction_theta_full 60
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       0
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   ' 2 'Oxygen      ' 0.0106 0.0060 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'Na  ' 1 'Sodium      ' 0.0362 0.0249 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
'Ti  ' 1 'Titanium    ' 0.2776 0.4457 ' 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             20
_reflns_number_gt                12
_reflns_threshold_expression     ' F >3.0 σ(F) '
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_d_resolution_high        0.889
_reflns_d_resolution_low         8.493
_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         12
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_all         0.0895
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_gt    0.957
_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

Na1 0.0000 0.0000 -0.0472 0.2450 0.003 uani na 1
Ti1 0.0000 0.3118 0.6306 0.3250 0.005 uani ti 1
O1 0.0000 0.3837 0.1021 0.5000 0.013 uani o 0
O2 0.0000 0.2187 0.1645 1.0000 0.013 uani o 2
