# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_x1
_audit_block_doi                 10.5517/ccdc.csd.cc1q0260
_database_code_depnum_ccdc_archive 'CCDC 1578991'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2018-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O8 Te3 Ti'
_chemical_formula_weight         558.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Ia-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   10.9585(5)
_cell_length_b                   10.9585(5)
_cell_length_c                   10.9585(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1315.99(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6196
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             242
_exptl_absorpt_coefficient_mu    14.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6869
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         27.00
_reflns_number_total             244
_reflns_number_gt                244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0115P)²+6.8114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0195(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         244
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0108
_refine_ls_R_factor_gt           0.0108
_refine_ls_wR_factor_ref         0.0287
_refine_ls_wR_factor_gt          0.0287
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_restrained_S_all      1.343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.0000 0.2500 0.21092(3) 0.00696(17) Uani 1 2 d S . .
Ti1 Ti 0.0000 0.0000 0.0000 0.0056(3) Uani 1 6 d S . .
O2 O 0.1736(2) 0.1736(2) 0.1736(2) 0.0077(7) Uani 1 3 d S . .
O1 O -0.1025(2) 0.4381(2) 0.3681(2) 0.0115(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0099(2) 0.0060(2) 0.0050(2) 0.000 0.000 -0.00136(10)
Ti1 0.0056(3) 0.0056(3) 0.0056(3) -0.0005(3) -0.0005(3) -0.0005(3)
O2 0.0077(7) 0.0077(7) 0.0077(7) 0.0017(9) 0.0017(9) 0.0017(9)
O1 0.0136(11) 0.0093(11) 0.0118(11) -0.0003(8) -0.0080(10) 0.0013(9)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.884(2) 11_455 ?
Te1 O1 1.884(2) 22_544 ?
Te1 O2 2.1185(7) . ?
Te1 O2 2.1185(7) 14_454 ?
Ti1 O1 1.952(2) 27_565 ?
Ti1 O1 1.952(2) 3_545 ?
Ti1 O1 1.952(2) 35_655 ?
Ti1 O1 1.952(2) 11_455 ?
Ti1 O1 1.952(2) 7_554 ?
Ti1 O1 1.952(2) 31_556 ?
O2 Te1 2.1185(7) 9 ?
O2 Te1 2.1185(7) 5 ?
O1 Te1 1.884(2) 19_454 ?
O1 Ti1 1.952(2) 3 ?

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_3
_geom_angle_publ_flag
O1 Te1 O1 101.79(16) 11_455 22_544 ?
O1 Te1 O2 86.02(13) 11_455 . ?
O1 Te1 O2 79.99(8) 22_544 . ?
O1 Te1 O2 79.99(8) 11_455 14_454 ?
O1 Te1 O2 86.02(13) 22_544 14_454 ?
O2 Te1 O2 157.76(13) . 14_454 ?
O1 Ti1 O1 180.0(2) 27_565 3_545 ?
O1 Ti1 O1 91.81(9) 27_565 35_655 ?
O1 Ti1 O1 88.19(9) 3_545 35_655 ?
O1 Ti1 O1 88.19(9) 27_565 11_455 ?
O1 Ti1 O1 91.81(9) 3_545 11_455 ?
O1 Ti1 O1 180.0(2) 35_655 11_455 ?
O1 Ti1 O1 88.19(9) 27_565 7_554 ?
O1 Ti1 O1 91.81(9) 3_545 7_554 ?
O1 Ti1 O1 88.19(9) 35_655 7_554 ?
O1 Ti1 O1 91.81(9) 11_455 7_554 ?
O1 Ti1 O1 91.81(9) 27_565 31_556 ?
O1 Ti1 O1 88.19(9) 3_545 31_556 ?
O1 Ti1 O1 91.81(9) 35_655 31_556 ?
O1 Ti1 O1 88.19(9) 11_455 31_556 ?
O1 Ti1 O1 180.0(2) 7_554 31_556 ?
Te1 O2 Te1 116.86(6) 9 . ?
Te1 O2 Te1 116.86(6) 9 5 ?
Te1 O2 Te1 116.86(6) . 5 ?
Te1 O1 Ti1 138.28(13) 19_454 3 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.151
