# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_p1
_database_code_depnum_ccdc_archive 'CCDC 1903811'
loop_
_audit_author_name
_audit_author_address
'Zhuang Li'
;Technical Institute of Physicis and Chemistry  CAS
China
;
_audit_update_record             
;
2019-03-18 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag7 Se6 Ta'
_chemical_formula_weight         1409.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P213

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

_cell_length_a                   10.809(2)
_cell_length_b                   10.809(2)
_cell_length_c                   10.809(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1262.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153.1500
_cell_measurement_reflns_used    559
_cell_measurement_theta_min      1.8840
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    36.482
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2562
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153.1500
_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  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4887
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.40
_reflns_number_total             954
_reflns_number_gt                953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0400P)²+0.0000P] 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       0.00108(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.977(19)
_refine_ls_number_reflns         954
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.239
_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
Ta1 Ta -0.24633(3) 0.25367(3) -0.75367(3) 0.0047(2) Uani 1 3 d S . .
Ag1 Ag -0.73073(8) -0.25863(8) -1.02788(7) 0.0199(2) Uani 1 1 d . . .
Ag2 Ag -0.48196(7) 0.14671(8) -1.32082(8) 0.0179(2) Uani 1 1 d . . .
Ag3 Ag -0.90167(8) -0.90167(8) 0.09833(8) 0.0309(4) Uani 1 3 d S . .
Se1 Se -0.36645(9) 0.11997(9) -0.89048(9) 0.0097(2) Uani 1 1 d . . .
Se2 Se -0.23250(9) -0.26750(9) -0.73250(9) 0.0070(3) Uani 1 3 d S . .
Se3 Se -0.03531(8) -0.03531(8) -1.03531(8) 0.0099(3) Uani 1 3 d S . .
Se4 Se -0.88427(9) -0.11573(9) -0.61573(9) 0.0083(3) Uani 1 3 d S . .


_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
Ta1 Se1 2.4416(13) . ?
Ta1 Se1 2.4416(13) 10_444 ?
Ta1 Se1 2.4416(13) 8_454 ?
Ta1 Se4 2.4451(19) 4_453 ?
Ta1 Ag1 3.0562(11) 9_565 ?
Ta1 Ag1 3.0562(11) 7_544 ?
Ta1 Ag1 3.0562(11) 4_453 ?
Ta1 Ag2 3.1580(11) 3_553 ?
Ta1 Ag2 3.1580(11) 11_563 ?
Ta1 Ag2 3.1580(11) 5_664 ?
Ag1 Se2 2.6055(15) 3_443 ?
Ag1 Se1 2.6256(13) 5_554 ?
Ag1 Se1 2.6600(14) 12_444 ?
Ag1 Ag2 3.0012(14) 4_442 ?
Ag1 Ta1 3.0562(11) 4_443 ?
Ag1 Ag2 3.0596(13) 7_544 ?
Ag2 Se3 2.6191(10) 2_454 ?
Ag2 Se4 2.6678(10) 2_354 ?
Ag2 Se1 2.8200(14) 6_353 ?
Ag2 Se2 2.8266(10) 2_454 ?
Ag2 Ag1 3.0012(14) 4_452 ?
Ag2 Ag3 3.0596(14) 2_343 ?
Ag2 Ag1 3.0596(13) 12_444 ?
Ag2 Ta1 3.1580(11) 3_453 ?
Ag3 Se3 2.502(2) 1_446 ?
Ag3 Se2 2.512(2) 4_444 ?
Ag3 Ag2 3.0596(14) 7_535 ?
Ag3 Ag2 3.0596(14) 11_454 ?
Ag3 Ag2 3.0596(14) 2_346 ?
Se1 Ag1 2.6256(13) 9_565 ?
Se1 Ag1 2.6600(14) 7_544 ?
Se1 Ag2 2.8200(14) 11_563 ?
Se2 Ag3 2.512(2) 4_454 ?
Se2 Ag1 2.6055(15) 3_543 ?
Se2 Ag1 2.6055(15) 6_344 ?
Se2 Ag1 2.6055(15) 9_565 ?
Se2 Ag2 2.8266(10) 5_654 ?
Se2 Ag2 2.8266(10) 2_455 ?
Se2 Ag2 2.8266(10) 10_434 ?
Se3 Ag3 2.502(2) 1_664 ?
Se3 Ag2 2.6191(10) 7_644 ?
Se3 Ag2 2.6191(10) 11_563 ?
Se3 Ag2 2.6191(10) 2_455 ?
Se4 Ta1 2.4451(19) 4_443 ?
Se4 Ag2 2.6678(10) 2_355 ?
Se4 Ag2 2.6678(10) 8_354 ?
Se4 Ag2 2.6678(10) 9_465 ?

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
Se1 Ta1 Se1 111.46(2) . 10_444 ?
Se1 Ta1 Se1 111.46(2) . 8_454 ?
Se1 Ta1 Se1 111.46(2) 10_444 8_454 ?
Se1 Ta1 Se4 107.40(3) . 4_453 ?
Se1 Ta1 Se4 107.40(3) 10_444 4_453 ?
Se1 Ta1 Se4 107.40(3) 8_454 4_453 ?
Se1 Ta1 Ag1 55.71(3) . 9_565 ?
Se1 Ta1 Ag1 122.29(4) 10_444 9_565 ?
Se1 Ta1 Ag1 56.55(3) 8_454 9_565 ?
Se4 Ta1 Ag1 130.31(2) 4_453 9_565 ?
Se1 Ta1 Ag1 56.55(3) . 7_544 ?
Se1 Ta1 Ag1 55.71(3) 10_444 7_544 ?
Se1 Ta1 Ag1 122.29(4) 8_454 7_544 ?
Se4 Ta1 Ag1 130.31(2) 4_453 7_544 ?
Ag1 Ta1 Ag1 82.67(3) 9_565 7_544 ?
Se1 Ta1 Ag1 122.29(4) . 4_453 ?
Se1 Ta1 Ag1 56.55(3) 10_444 4_453 ?
Se1 Ta1 Ag1 55.71(3) 8_454 4_453 ?
Se4 Ta1 Ag1 130.31(2) 4_453 4_453 ?
Ag1 Ta1 Ag1 82.67(3) 9_565 4_453 ?
Ag1 Ta1 Ag1 82.67(3) 7_544 4_453 ?
Se1 Ta1 Ag2 146.87(3) . 3_553 ?
Se1 Ta1 Ag2 101.16(3) 10_444 3_553 ?
Se1 Ta1 Ag2 58.83(3) 8_454 3_553 ?
Se4 Ta1 Ag2 55.105(18) 4_453 3_553 ?
Ag1 Ta1 Ag2 110.99(2) 9_565 3_553 ?
Ag1 Ta1 Ag2 156.57(2) 7_544 3_553 ?
Ag1 Ta1 Ag2 80.47(2) 4_453 3_553 ?
Se1 Ta1 Ag2 58.83(3) . 11_563 ?
Se1 Ta1 Ag2 146.87(3) 10_444 11_563 ?
Se1 Ta1 Ag2 101.16(3) 8_454 11_563 ?
Se4 Ta1 Ag2 55.105(17) 4_453 11_563 ?
Ag1 Ta1 Ag2 80.47(2) 9_565 11_563 ?
Ag1 Ta1 Ag2 110.99(2) 7_544 11_563 ?
Ag1 Ta1 Ag2 156.57(2) 4_453 11_563 ?
Ag2 Ta1 Ag2 90.52(2) 3_553 11_563 ?
Se1 Ta1 Ag2 101.16(3) . 5_664 ?
Se1 Ta1 Ag2 58.83(3) 10_444 5_664 ?
Se1 Ta1 Ag2 146.87(3) 8_454 5_664 ?
Se4 Ta1 Ag2 55.105(17) 4_453 5_664 ?
Ag1 Ta1 Ag2 156.57(2) 9_565 5_664 ?
Ag1 Ta1 Ag2 80.47(2) 7_544 5_664 ?
Ag1 Ta1 Ag2 110.99(2) 4_453 5_664 ?
Ag2 Ta1 Ag2 90.52(2) 3_553 5_664 ?
Ag2 Ta1 Ag2 90.52(2) 11_563 5_664 ?
Se2 Ag1 Se1 130.42(5) 3_443 5_554 ?
Se2 Ag1 Se1 126.13(5) 3_443 12_444 ?
Se1 Ag1 Se1 99.54(6) 5_554 12_444 ?
Se2 Ag1 Ag2 60.06(3) 3_443 4_442 ?
Se1 Ag1 Ag2 133.17(4) 5_554 4_442 ?
Se1 Ag1 Ag2 102.66(4) 12_444 4_442 ?
Se2 Ag1 Ta1 169.91(4) 3_443 4_443 ?
Se1 Ag1 Ta1 50.20(3) 5_554 4_443 ?
Se1 Ag1 Ta1 49.98(3) 12_444 4_443 ?
Ag2 Ag1 Ta1 128.29(4) 4_442 4_443 ?
Se2 Ag1 Ag2 59.22(3) 3_443 7_544 ?
Se1 Ag1 Ag2 115.06(4) 5_554 7_544 ?
Se1 Ag1 Ag2 84.47(3) 12_444 7_544 ?
Ag2 Ag1 Ag2 107.75(4) 4_442 7_544 ?
Ta1 Ag1 Ag2 110.81(3) 4_443 7_544 ?
Se3 Ag2 Se4 135.77(5) 2_454 2_354 ?
Se3 Ag2 Se1 102.78(4) 2_454 6_353 ?
Se4 Ag2 Se1 91.68(5) 2_354 6_353 ?
Se3 Ag2 Se2 116.93(5) 2_454 2_454 ?
Se4 Ag2 Se2 102.81(4) 2_354 2_454 ?
Se1 Ag2 Se2 95.08(4) 6_353 2_454 ?
Se3 Ag2 Ag1 67.65(4) 2_454 4_452 ?
Se4 Ag2 Ag1 155.61(4) 2_354 4_452 ?
Se1 Ag2 Ag1 87.92(4) 6_353 4_452 ?
Se2 Ag2 Ag1 53.01(3) 2_454 4_452 ?
Se3 Ag2 Ag3 51.57(4) 2_454 2_343 ?
Se4 Ag2 Ag3 84.60(3) 2_354 2_343 ?
Se1 Ag2 Ag3 117.60(3) 6_353 2_343 ?
Se2 Ag2 Ag3 146.46(4) 2_454 2_343 ?
Ag1 Ag2 Ag3 117.03(4) 4_452 2_343 ?
Se3 Ag2 Ag1 91.61(3) 2_454 12_444 ?
Se4 Ag2 Ag1 98.25(4) 2_354 12_444 ?
Se1 Ag2 Ag1 147.29(4) 6_353 12_444 ?
Se2 Ag2 Ag1 52.36(3) 2_454 12_444 ?
Ag1 Ag2 Ag1 70.45(4) 4_452 12_444 ?
Ag3 Ag2 Ag1 94.41(3) 2_343 12_444 ?
Se3 Ag2 Ta1 116.55(3) 2_454 3_453 ?
Se4 Ag2 Ta1 48.74(4) 2_354 3_453 ?
Se1 Ag2 Ta1 47.80(3) 6_353 3_453 ?
Se2 Ag2 Ta1 119.90(5) 2_454 3_453 ?
Ag1 Ag2 Ta1 135.71(3) 4_452 3_453 ?
Ag3 Ag2 Ta1 89.77(3) 2_343 3_453 ?
Ag1 Ag2 Ta1 146.21(3) 12_444 3_453 ?
Se3 Ag3 Se2 180.00(4) 1_446 4_444 ?
Se3 Ag3 Ag2 55.09(3) 1_446 7_535 ?
Se2 Ag3 Ag2 124.91(3) 4_444 7_535 ?
Se3 Ag3 Ag2 55.09(3) 1_446 11_454 ?
Se2 Ag3 Ag2 124.91(3) 4_444 11_454 ?
Ag2 Ag3 Ag2 90.51(4) 7_535 11_454 ?
Se3 Ag3 Ag2 55.09(3) 1_446 2_346 ?
Se2 Ag3 Ag2 124.91(3) 4_444 2_346 ?
Ag2 Ag3 Ag2 90.50(4) 7_535 2_346 ?
Ag2 Ag3 Ag2 90.50(4) 11_454 2_346 ?
Ta1 Se1 Ag1 74.09(3) . 9_565 ?
Ta1 Se1 Ag1 73.47(3) . 7_544 ?
Ag1 Se1 Ag1 99.59(5) 9_565 7_544 ?
Ta1 Se1 Ag2 73.37(4) . 11_563 ?
Ag1 Se1 Ag2 94.92(4) 9_565 11_563 ?
Ag1 Se1 Ag2 138.30(5) 7_544 11_563 ?
Ag3 Se2 Ag1 129.22(4) 4_454 3_543 ?
Ag3 Se2 Ag1 129.22(4) 4_454 6_344 ?
Ag1 Se2 Ag1 84.28(5) 3_543 6_344 ?
Ag3 Se2 Ag1 129.22(4) 4_454 9_565 ?
Ag1 Se2 Ag1 84.28(5) 3_543 9_565 ?
Ag1 Se2 Ag1 84.28(5) 6_344 9_565 ?
Ag3 Se2 Ag2 89.32(4) 4_454 5_654 ?
Ag1 Se2 Ag2 68.42(3) 3_543 5_654 ?
Ag1 Se2 Ag2 66.93(3) 6_344 5_654 ?
Ag1 Se2 Ag2 141.45(7) 9_565 5_654 ?
Ag3 Se2 Ag2 89.32(4) 4_454 2_455 ?
Ag1 Se2 Ag2 66.93(3) 3_543 2_455 ?
Ag1 Se2 Ag2 141.45(7) 6_344 2_455 ?
Ag1 Se2 Ag2 68.42(3) 9_565 2_455 ?
Ag2 Se2 Ag2 119.986(2) 5_654 2_455 ?
Ag3 Se2 Ag2 89.32(4) 4_454 10_434 ?
Ag1 Se2 Ag2 141.45(7) 3_543 10_434 ?
Ag1 Se2 Ag2 68.42(3) 6_344 10_434 ?
Ag1 Se2 Ag2 66.93(3) 9_565 10_434 ?
Ag2 Se2 Ag2 119.986(2) 5_654 10_434 ?
Ag2 Se2 Ag2 119.986(2) 2_455 10_434 ?
Ag3 Se3 Ag2 73.33(4) 1_664 7_644 ?
Ag3 Se3 Ag2 73.33(4) 1_664 11_563 ?
Ag2 Se3 Ag2 112.12(3) 7_644 11_563 ?
Ag3 Se3 Ag2 73.33(4) 1_664 2_455 ?
Ag2 Se3 Ag2 112.12(3) 7_644 2_455 ?
Ag2 Se3 Ag2 112.12(3) 11_563 2_455 ?
Ta1 Se4 Ag2 76.15(4) 4_443 2_355 ?
Ta1 Se4 Ag2 76.15(4) 4_443 8_354 ?
Ag2 Se4 Ag2 114.46(3) 2_355 8_354 ?
Ta1 Se4 Ag2 76.15(4) 4_443 9_465 ?
Ag2 Se4 Ag2 114.46(3) 2_355 9_465 ?
Ag2 Se4 Ag2 114.46(3) 8_354 9_465 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.314
