# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 1969427'
_audit_update_record             
;
2019-12-02 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O11 P2 Te3'
_chemical_formula_weight         620.74

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.371(8)
_cell_length_b                   7.325(5)
_cell_length_c                   9.836(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.002(7)
_cell_angle_gamma                90
_cell_volume                     882.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1448
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.671
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    10.268
_shelx_estimated_absorpt_T_min   0.222
_shelx_estimated_absorpt_T_max   0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4991
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1926
_reflns_number_gt                1585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1926
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.35136(6) 0.75006(9) 0.43691(7) 0.0124(3) Uani 1 1 d . . . . .
P1 P 0.4308(2) 0.3142(4) 0.3188(3) 0.0132(6) Uani 1 1 d . . . . .
O1 O 0.3720(6) 0.1530(10) 0.3810(7) 0.0177(16) Uani 1 1 d . . . . .
Te2 Te 0.14045(6) 0.77631(9) 0.12193(7) 0.0130(3) Uani 1 1 d . . . . .
P2 P 0.0849(2) 1.1953(4) 0.2256(3) 0.0141(6) Uani 1 1 d . . . . .
O2 O 0.5535(7) 0.3036(12) 0.3614(8) 0.0251(19) Uani 1 1 d . . . . .
O4 O 0.3809(6) 0.4886(10) 0.3665(8) 0.0224(18) Uani 1 1 d . . . . .
Te3 Te 0.26338(6) 1.19977(10) 0.52224(7) 0.0129(3) Uani 1 1 d . . . . .
O3 O 0.4103(7) 0.2958(11) 0.1629(8) 0.0239(19) Uani 1 1 d . . . . .
O5 O 0.2413(6) 0.6105(10) 0.5073(7) 0.0150(15) Uani 1 1 d . . . . .
O6 O 0.2711(6) 0.9434(10) 0.5427(7) 0.0145(15) Uani 1 1 d . . . . .
O9 O 0.1612(6) 1.3423(10) 0.1792(8) 0.0188(17) Uani 1 1 d . . . . .
O8 O -0.0334(7) 1.2548(10) 0.2073(9) 0.0208(18) Uani 1 1 d . . . . .
O7 O 0.1235(6) 1.1402(10) 0.3742(7) 0.0165(15) Uani 1 1 d . . . . .
O10 O 0.0924(6) 1.0320(10) 0.1239(7) 0.0182(16) Uani 1 1 d . . . . .
O11 O 0.2446(7) 0.8005(12) 0.2717(7) 0.0229(19) Uani 1 1 d . . . . .


_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 O5 1.908(7) . ?
Te1 O11 1.981(8) . ?
Te1 O4 2.086(7) . ?
Te1 O6 2.088(7) . ?
Te1 O2 2.197(8) 3_666 ?
P1 O2 1.519(9) . ?
P1 O4 1.522(8) . ?
P1 O3 1.524(8) . ?
P1 O1 1.557(7) . ?
O1 Te3 2.091(7) 1_545 ?
Te2 O11 1.825(8) . ?
Te2 O10 1.966(7) . ?
Te2 O5 1.977(7) 4_575 ?
Te2 O8 2.285(8) 2_545 ?
Te2 O6 2.482(7) 4_575 ?
P2 O8 1.513(9) . ?
P2 O7 1.527(7) . ?
P2 O9 1.542(8) . ?
P2 O10 1.570(7) . ?
O2 Te1 2.197(8) 3_666 ?
Te3 O6 1.890(7) . ?
Te3 O1 2.091(7) 1_565 ?
Te3 O3 2.126(10) 4_576 ?
Te3 O7 2.146(7) . ?
Te3 O9 2.150(7) 4_586 ?
O3 Te3 2.126(9) 4_575 ?
O5 Te2 1.977(7) 4_576 ?
O6 Te2 2.482(7) 4_576 ?
O9 Te3 2.150(7) 4_585 ?
O8 Te2 2.285(8) 2 ?

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
O5 Te1 O11 88.3(3) . . ?
O5 Te1 O4 78.2(3) . . ?
O11 Te1 O4 91.5(3) . . ?
O5 Te1 O6 76.7(3) . . ?
O11 Te1 O6 88.5(3) . . ?
O4 Te1 O6 154.9(3) . . ?
O5 Te1 O2 84.0(3) . 3_666 ?
O11 Te1 O2 170.6(3) . 3_666 ?
O4 Te1 O2 92.2(3) . 3_666 ?
O6 Te1 O2 84.5(3) . 3_666 ?
O2 P1 O4 113.0(5) . . ?
O2 P1 O3 107.1(5) . . ?
O4 P1 O3 111.5(5) . . ?
O2 P1 O1 110.9(5) . . ?
O4 P1 O1 106.5(4) . . ?
O3 P1 O1 107.9(4) . . ?
P1 O1 Te3 121.1(4) . 1_545 ?
O11 Te2 O10 94.6(4) . . ?
O11 Te2 O5 89.4(3) . 4_575 ?
O10 Te2 O5 79.7(3) . 4_575 ?
O11 Te2 O8 80.2(3) . 2_545 ?
O10 Te2 O8 81.5(3) . 2_545 ?
O5 Te2 O8 157.6(3) 4_575 2_545 ?
O11 Te2 O6 84.2(3) . 4_575 ?
O10 Te2 O6 146.3(3) . 4_575 ?
O5 Te2 O6 66.6(3) 4_575 4_575 ?
O8 Te2 O6 131.0(3) 2_545 4_575 ?
O8 P2 O7 111.0(4) . . ?
O8 P2 O9 112.6(5) . . ?
O7 P2 O9 110.2(4) . . ?
O8 P2 O10 106.6(5) . . ?
O7 P2 O10 111.7(4) . . ?
O9 P2 O10 104.5(4) . . ?
P1 O2 Te1 130.4(5) . 3_666 ?
P1 O4 Te1 166.1(5) . . ?
O6 Te3 O1 83.1(3) . 1_565 ?
O6 Te3 O3 85.4(3) . 4_576 ?
O1 Te3 O3 82.2(3) 1_565 4_576 ?
O6 Te3 O7 83.9(3) . . ?
O1 Te3 O7 92.7(3) 1_565 . ?
O3 Te3 O7 168.7(3) 4_576 . ?
O6 Te3 O9 78.9(3) . 4_586 ?
O1 Te3 O9 161.9(3) 1_565 4_586 ?
O3 Te3 O9 94.0(3) 4_576 4_586 ?
O7 Te3 O9 87.6(3) . 4_586 ?
P1 O3 Te3 131.4(5) . 4_575 ?
Te1 O5 Te2 121.4(4) . 4_576 ?
Te3 O6 Te1 129.9(3) . . ?
Te3 O6 Te2 130.7(3) . 4_576 ?
Te1 O6 Te2 95.3(3) . 4_576 ?
P2 O9 Te3 123.9(4) . 4_585 ?
P2 O8 Te2 125.6(5) . 2 ?
P2 O7 Te3 135.3(4) . . ?
P2 O10 Te2 141.0(5) . . ?
Te2 O11 Te1 163.5(5) . . ?

_refine_diff_density_max         2.304
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.474



