# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_2_a
_database_code_depnum_ccdc_archive 'CCDC 2048470'
loop_
_audit_author_name
_audit_author_address
'Zhen Qian'
;TIANJIN UNIVERSITY OF TECHNOLOGY
China
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2021-11-28 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V79 by Daniel Kratzert, Freiburg 2020,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'Ba2 Ga8 Se14'
_chemical_formula_moiety         ?
_chemical_formula_weight         1937.88
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_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, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.4385(12)
_cell_length_b                   7.6109(6)
_cell_length_c                   10.5210(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1236.23(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2219
_cell_measurement_theta_min      3.2735
_cell_measurement_theta_max      27.453
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.206
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    32.298
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_T_max  0.6509
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            7486
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_theta_min         2.639
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2772
_reflns_number_gt                2365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_fraction_full    0.973
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS V6.2.10/2018-10-03'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     110
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.308
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.389
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Ba1 Ba 0.37646(7) -0.00476(11) 0.74351(9) 0.0139(2) Uani 1 1 d . . . . .
Ga1 Ga 0.37411(9) 0.7491(2) 0.39201(16) 0.0049(3) Uani 1 1 d . . . . .
Ga2 Ga 0.25939(10) 0.4900(2) 0.61939(17) 0.0055(4) Uani 1 1 d . . . . .
Ga3 Ga 0.37049(10) 0.2542(2) 0.37620(16) 0.0054(4) Uani 1 1 d . . . . .
Ga4 Ga 0.49430(11) 0.4839(2) 0.61445(16) 0.0059(3) Uani 1 1 d . . . . .
Se1 Se 0.49870(9) 0.2174(2) 0.49459(13) 0.0063(4) Uani 1 1 d . . . . .
Se2 Se 0.23428(9) 0.2517(2) 0.47733(15) 0.0088(3) Uani 1 1 d . . . . .
Se3 Se 0.37736(10) 0.45300(19) 0.76193(14) 0.0098(3) Uani 1 1 d . . . . .
Se4 Se 0.24695(9) 0.76615(19) 0.51522(15) 0.0087(3) Uani 1 1 d . . . . .
Se5 Se 0.36784(11) 0.51129(17) 0.23750(14) 0.0049(3) Uani 1 1 d . . . . .
Se6 Se 0.50056(9) 0.7672(3) 0.51804(15) 0.0063(3) Uani 1 1 d . . . . .
Se7 Se 0.37928(11) 0.99372(16) 0.24211(14) 0.0045(3) 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
Ba1 0.0135(4) 0.0153(5) 0.0130(5) -0.0003(5) 0.0028(4) -0.0030(4)
Ga1 0.0043(7) 0.0045(8) 0.0059(8) 0.0000(7) 0.0003(6) 0.0000(6)
Ga2 0.0051(8) 0.0059(8) 0.0056(7) 0.0001(7) 0.0008(6) 0.0003(6)
Ga3 0.0052(7) 0.0047(8) 0.0062(8) 0.0010(7) 0.0001(6) -0.0006(6)
Ga4 0.0067(8) 0.0047(8) 0.0062(8) -0.0002(7) -0.0002(6) -0.0004(6)
Se1 0.0070(6) 0.0049(9) 0.0071(9) -0.0020(6) -0.0021(5) 0.0020(5)
Se2 0.0077(6) 0.0084(7) 0.0102(9) -0.0025(6) 0.0040(7) -0.0024(6)
Se3 0.0078(6) 0.0156(8) 0.0060(7) -0.0009(7) -0.0003(6) 0.0014(6)
Se4 0.0082(7) 0.0073(8) 0.0104(7) 0.0027(8) 0.0035(5) 0.0031(6)
Se5 0.0051(7) 0.0047(6) 0.0050(6) 0.0002(6) 0.0010(5) 0.0001(5)
Se6 0.0059(6) 0.0050(9) 0.0079(7) 0.0000(6) -0.0024(5) -0.0011(5)
Se7 0.0048(6) 0.0043(6) 0.0044(6) -0.0001(7) -0.0005(6) -0.0002(5)

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
Ba1 Se3 3.4893(17) . ?
Ba1 Se6 3.509(2) 1_545 ?
Ba1 Se2 3.523(2) 4_545 ?
Ba1 Se4 3.5786(19) 1_545 ?
Ba1 Se1 3.6440(19) . ?
Ba1 Se1 3.6484(19) 2_655 ?
Ba1 Se7 3.7718(16) 2_665 ?
Ba1 Se5 3.7742(18) 4_545 ?
Ga1 Se4 2.356(2) . ?
Ga1 Se6 2.364(2) . ?
Ga1 Se5 2.435(2) . ?
Ga1 Se7 2.441(2) . ?
Ga2 Se3 2.376(2) . ?
Ga2 Se4 2.378(2) . ?
Ga2 Se2 2.382(2) . ?
Ga2 Se7 2.500(2) 4_545 ?
Ga3 Se1 2.356(2) . ?
Ga3 Se2 2.357(2) . ?
Ga3 Se7 2.437(2) 1_545 ?
Ga3 Se5 2.441(2) . ?
Ga4 Se6 2.385(3) . ?
Ga4 Se1 2.389(2) . ?
Ga4 Se3 2.392(2) . ?
Ga4 Se5 2.492(2) 2_665 ?

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
Se3 Ba1 Se6 121.96(5) . 1_545 ?
Se3 Ba1 Se2 119.24(5) . 4_545 ?
Se6 Ba1 Se2 118.49(5) 1_545 4_545 ?
Se3 Ba1 Se4 121.73(4) . 1_545 ?
Se6 Ba1 Se4 67.07(4) 1_545 1_545 ?
Se2 Ba1 Se4 86.63(4) 4_545 1_545 ?
Se3 Ba1 Se1 64.83(4) . . ?
Se6 Ba1 Se1 57.37(4) 1_545 . ?
Se2 Ba1 Se1 175.81(5) 4_545 . ?
Se4 Ba1 Se1 91.90(4) 1_545 . ?
Se3 Ba1 Se1 113.61(4) . 2_655 ?
Se6 Ba1 Se1 88.95(4) 1_545 2_655 ?
Se2 Ba1 Se1 61.15(4) 4_545 2_655 ?
Se4 Ba1 Se1 124.40(4) 1_545 2_655 ?
Se1 Ba1 Se1 116.91(3) . 2_655 ?
Se3 Ba1 Se7 88.51(3) . 2_665 ?
Se6 Ba1 Se7 57.48(3) 1_545 2_665 ?
Se2 Ba1 Se7 119.98(4) 4_545 2_665 ?
Se4 Ba1 Se7 124.53(4) 1_545 2_665 ?
Se1 Ba1 Se7 57.93(3) . 2_665 ?
Se1 Ba1 Se7 58.98(3) 2_655 2_665 ?
Se3 Ba1 Se5 88.43(4) . 4_545 ?
Se6 Ba1 Se5 123.39(4) 1_545 4_545 ?
Se2 Ba1 Se5 62.85(4) 4_545 4_545 ?
Se4 Ba1 Se5 56.37(3) 1_545 4_545 ?
Se1 Ba1 Se5 119.37(4) . 4_545 ?
Se1 Ba1 Se5 123.67(4) 2_655 4_545 ?
Se7 Ba1 Se5 176.65(4) 2_665 4_545 ?
Se4 Ga1 Se6 112.10(10) . . ?
Se4 Ga1 Se5 112.03(9) . . ?
Se6 Ga1 Se5 116.79(9) . . ?
Se4 Ga1 Se7 109.92(9) . . ?
Se6 Ga1 Se7 106.91(9) . . ?
Se5 Ga1 Se7 97.87(7) . . ?
Se3 Ga2 Se4 117.23(8) . . ?
Se3 Ga2 Se2 115.50(8) . . ?
Se4 Ga2 Se2 111.75(10) . . ?
Se3 Ga2 Se7 109.38(9) . 4_545 ?
Se4 Ga2 Se7 99.14(7) . 4_545 ?
Se2 Ga2 Se7 101.15(7) . 4_545 ?
Se1 Ga3 Se2 120.67(10) . . ?
Se1 Ga3 Se7 99.35(8) . 1_545 ?
Se2 Ga3 Se7 107.73(9) . 1_545 ?
Se1 Ga3 Se5 115.19(9) . . ?
Se2 Ga3 Se5 105.15(9) . . ?
Se7 Ga3 Se5 107.87(7) 1_545 . ?
Se6 Ga4 Se1 122.82(9) . . ?
Se6 Ga4 Se3 113.28(8) . . ?
Se1 Ga4 Se3 106.29(8) . . ?
Se6 Ga4 Se5 99.96(7) . 2_665 ?
Se1 Ga4 Se5 105.22(8) . 2_665 ?
Se3 Ga4 Se5 108.01(9) . 2_665 ?
Ga3 Se1 Ga4 98.86(8) . . ?
Ga3 Se1 Ba1 90.00(6) . . ?
Ga4 Se1 Ba1 89.99(6) . . ?
Ga3 Se1 Ba1 96.54(7) . 2_654 ?
Ga4 Se1 Ba1 140.69(7) . 2_654 ?
Ba1 Se1 Ba1 126.03(5) . 2_654 ?
Ga3 Se2 Ga2 97.59(8) . . ?
Ga3 Se2 Ba1 96.52(7) . 4_554 ?
Ga2 Se2 Ba1 96.70(6) . 4_554 ?
Ga2 Se3 Ga4 99.06(9) . . ?
Ga2 Se3 Ba1 94.61(6) . . ?
Ga4 Se3 Ba1 93.73(6) . . ?
Ga1 Se4 Ga2 97.91(8) . . ?
Ga1 Se4 Ba1 86.01(6) . 1_565 ?
Ga2 Se4 Ba1 94.37(7) . 1_565 ?
Ga1 Se5 Ga3 101.31(8) . . ?
Ga1 Se5 Ga4 107.58(8) . 2_664 ?
Ga3 Se5 Ga4 107.95(8) . 2_664 ?
Ga1 Se5 Ba1 93.02(6) . 4_554 ?
Ga3 Se5 Ba1 88.90(7) . 4_554 ?
Ga4 Se5 Ba1 149.64(7) 2_664 4_554 ?
Ga1 Se6 Ga4 98.76(8) . . ?
Ga1 Se6 Ba1 87.54(6) . 1_565 ?
Ga4 Se6 Ba1 97.91(7) . 1_565 ?
Ga3 Se7 Ga1 104.16(8) 1_565 . ?
Ga3 Se7 Ga2 105.09(8) 1_565 4_554 ?
Ga1 Se7 Ga2 107.28(8) . 4_554 ?
Ga3 Se7 Ba1 92.03(7) 1_565 2_664 ?
Ga1 Se7 Ba1 92.70(6) . 2_664 ?
Ga2 Se7 Ba1 149.13(8) 4_554 2_664 ?

_shelx_res_file                  
;
TITL 2_a.res in Pna2(1)
    2_a.res
    created by SHELXL-2018/3 at 11:33:56 on 05-Dec-2020
REM Old TITL 2 in Pnma
REM SHELXT solution in Pna2(1): R1 0.058, Rweak 0.002, Alpha 0.012
REM <I/s>   0.488 for  156 systematic absences,  Orientation a'=-a, b'=c, c'=b
REM Flack x =  0.164 ( 0.020 ) from   907 Parsons' quotients
REM Formula found by SHELXT:  Ga2 Se9 Ba
CELL  0.71073  15.4385   7.6109  10.5210   90.000   90.000   90.000
ZERR   2.000   0.0012   0.0006   0.0007    0.000    0.000    0.000
LATT -1
SYMM -X, -Y, 1/2+Z
SYMM 1/2+X, 1/2-Y, Z
SYMM 1/2-X, 1/2+Y, 1/2+Z
SFAC GA SE BA
UNIT 16 28 4
TEMP -173.150
L.S. 10
BOND
ACTA
LIST 4
FMAP 2
PLAN 5
TWIN
WGHT    0.018900
BASF   0.06467
FVAR       0.09515
BA1   3    0.376463   -0.004758    0.743509    11.00000    0.01346    0.01535 =
         0.01300   -0.00033    0.00280   -0.00302
GA1   1    0.374113    0.749113    0.392013    11.00000    0.00430    0.00449 =
         0.00591    0.00002    0.00027   -0.00002
GA2   1    0.259388    0.490016    0.619394    11.00000    0.00513    0.00590 =
         0.00559    0.00006    0.00083    0.00029
GA3   1    0.370487    0.254224    0.376198    11.00000    0.00518    0.00466 =
         0.00623    0.00097    0.00013   -0.00057
GA4   1    0.494297    0.483879    0.614446    11.00000    0.00670    0.00474 =
         0.00620   -0.00025   -0.00016   -0.00042
SE1   2    0.498704    0.217378    0.494589    11.00000    0.00704    0.00489 =
         0.00706   -0.00196   -0.00214    0.00203
SE2   2    0.234284    0.251736    0.477326    11.00000    0.00773    0.00836 =
         0.01018   -0.00252    0.00405   -0.00243
SE3   2    0.377357    0.452998    0.761934    11.00000    0.00778    0.01562 =
         0.00601   -0.00091   -0.00032    0.00140
SE4   2    0.246947    0.766148    0.515225    11.00000    0.00823    0.00730 =
         0.01044    0.00275    0.00351    0.00307
SE5   2    0.367841    0.511288    0.237498    11.00000    0.00507    0.00470 =
         0.00505    0.00016    0.00102    0.00012
SE6   2    0.500561    0.767212    0.518043    11.00000    0.00593    0.00503 =
         0.00785   -0.00002   -0.00245   -0.00111
SE7   2    0.379284    0.993716    0.242107    11.00000    0.00483    0.00430 =
         0.00443   -0.00009   -0.00048   -0.00024

HKLF 4




REM  2_a.res in Pna2(1)
REM wR2 = 0.071574, GooF = S = 1.02661, Restrained GooF = 1.02642 for all data
REM R1 = 0.035798 for 2365 Fo > 4sig(Fo) and 0.046295 for all 2772 data
REM 110 parameters refined using 1 restraints

END

WGHT      0.0187      0.0000

REM Highest difference peak  1.308,  deepest hole -2.077,  1-sigma level  0.389
Q1    1   0.4380  1.0185  0.1754  11.00000  0.05    1.31
Q2    1   0.3194  0.2679  0.4645  11.00000  0.05    1.19
Q3    1   0.1800  0.2713  0.5604  11.00000  0.05    1.15
Q4    1   0.4569  0.5186  0.7198  11.00000  0.05    1.13
Q5    1   0.4807  0.6064  0.7837  11.00000  0.05    1.13
;
_shelx_res_checksum              43130
