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

 
data_SI-BCG-Sn-offcenter
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ba8 Cu5.1 Ge40.2 Sn0.7'
_chemical_formula_weight          4424.72
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ba'  'Ba'  -0.3240   2.2820
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3200   1.2650
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ge'  'Ge'   0.1550   1.8000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'  -0.6540   1.4250
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, -z'
 '-x, -y, z'
 '-x, y, -z'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 'y, z, x'
 '-y, -z, x'
 'y, -z, -x'
 '-y, z, -x'
 '-z+1/2, y+1/2, x+1/2'
 '-z+1/2, -y+1/2, -x+1/2'
 'z+1/2, -y+1/2, x+1/2'
 'z+1/2, y+1/2, -x+1/2'
 'z, x, y'
 '-z, x, -y'
 '-z, -x, y'
 'z, -x, -y'
 '-x+1/2, -z+1/2, -y+1/2'
 '-x+1/2, z+1/2, y+1/2'
 'x+1/2, -z+1/2, y+1/2'
 'x+1/2, z+1/2, -y+1/2'
 '-x, -y, -z'
 '-x, y, z'
 'x, y, -z'
 'x, -y, z'
 'y-1/2, -x-1/2, -z-1/2'
 '-y-1/2, -x-1/2, z-1/2'
 '-y-1/2, x-1/2, -z-1/2'
 'y-1/2, x-1/2, z-1/2'
 '-y, -z, -x'
 'y, z, -x'
 '-y, z, x'
 'y, -z, x'
 'z-1/2, -y-1/2, -x-1/2'
 'z-1/2, y-1/2, x-1/2'
 '-z-1/2, y-1/2, -x-1/2'
 '-z-1/2, -y-1/2, x-1/2'
 '-z, -x, -y'
 'z, -x, y'
 'z, x, -y'
 '-z, x, y'
 'x-1/2, z-1/2, y-1/2'
 'x-1/2, -z-1/2, -y-1/2'
 '-x-1/2, z-1/2, -y-1/2'
 '-x-1/2, -z-1/2, y-1/2'
 
_cell_length_a                    10.7176(8)
_cell_length_b                    10.7176(8)
_cell_length_c                    10.7176(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1231.09(16)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     5.968
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1922
_exptl_absorpt_coefficient_mu     32.850
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(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   ?
_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             14410
_diffrn_reflns_av_R_equivalents   0.0601
_diffrn_reflns_av_sigmaI/netI     0.0139
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          3.80
_diffrn_reflns_theta_max          32.94
_reflns_number_total              447
_reflns_number_gt                 434
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0000P)²+9.5454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00457(18)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          447
_refine_ls_number_parameters      24
_refine_ls_number_restraints      4
_refine_ls_R_factor_all           0.0285
_refine_ls_R_factor_gt            0.0268
_refine_ls_wR_factor_ref          0.0450
_refine_ls_wR_factor_gt           0.0447
_refine_ls_goodness_of_fit_ref    1.431
_refine_ls_restrained_S_all       1.428
_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
Ba1 Ba 0.0000 0.0000 0.0000 0.0086(2) Uani 1 24 d S . .
Ge2 Ge 0.11993(5) 0.31454(5) 0.0000 0.00880(15) Uani 0.9699(14) 2 d SP . .
Sn2 Sn 0.11993(5) 0.31454(5) 0.0000 0.00880(15) Uani 0.0299(10) 2 d SP . .
Ge3 Ge 0.18323(3) 0.18323(3) 0.18323(3) 0.00717(15) Uani 1 3 d S . .
Cu1 Cu 0.2500 0.5000 0.0000 0.0098(3) Uani 0.849(10) 8 d SP . .
Ge1 Ge 0.2500 0.5000 0.0000 0.0098(3) Uani 0.166(11) 8 d SP . .
Ba2 Ba 0.5000 0.253(7) -0.0159(11) 0.023(2) Uani 0.25 2 d SP . .
 
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 0.0086(2) 0.0086(2) 0.0086(2) 0.000 0.000 0.000
Ge2 0.0095(2) 0.0086(2) 0.0083(2) 0.000 0.000 0.00134(18)
Sn2 0.0095(2) 0.0086(2) 0.0083(2) 0.000 0.000 0.00134(18)
Ge3 0.00717(15) 0.00717(15) 0.00717(15) -0.00099(12) -0.00099(12) -0.00099(12)
Cu1 0.0134(6) 0.0080(4) 0.0080(4) 0.000 0.000 0.000
Ge1 0.0134(6) 0.0080(4) 0.0080(4) 0.000 0.000 0.000
Ba2 0.028(4) 0.022(5) 0.021(3) -0.001(5) 0.000 0.000
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ge2 Cu1 2.4277(6) . ?
Ge2 Ge3 2.5094(4) 27 ?
Ge2 Ge3 2.5094(4) . ?
Ge2 Ge2 2.5708(10) 26 ?
Ge2 Sn2 2.5708(10) 26 ?
Ge3 Ge3 2.4790(12) 8 ?
Ge3 Sn2 2.5094(4) 17 ?
Ge3 Sn2 2.5094(4) 9 ?
Ge3 Ge2 2.5094(4) 9 ?
Ge3 Ge2 2.5094(4) 17 ?
Cu1 Sn2 2.4277(6) 21 ?
Cu1 Ge2 2.4277(6) 21 ?
Cu1 Ge2 2.4277(6) 2_565 ?
Cu1 Sn2 2.4277(6) 2_565 ?
Cu1 Sn2 2.4277(6) 22_554 ?
Cu1 Ge2 2.4277(6) 22_554 ?
 
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
Cu1 Ge2 Ge3 107.695(19) . 27 ?
Cu1 Ge2 Ge3 107.695(19) . . ?
Ge3 Ge2 Ge3 102.99(2) 27 . ?
Cu1 Ge2 Ge2 125.043(12) . 26 ?
Ge3 Ge2 Ge2 105.684(14) 27 26 ?
Ge3 Ge2 Ge2 105.684(14) . 26 ?
Cu1 Ge2 Sn2 125.043(12) . 26 ?
Ge3 Ge2 Sn2 105.684(14) 27 26 ?
Ge3 Ge2 Sn2 105.684(14) . 26 ?
Ge2 Ge2 Sn2 0.00(2) 26 26 ?
Ge3 Ge3 Sn2 106.504(17) 8 17 ?
Ge3 Ge3 Sn2 106.504(17) 8 9 ?
Sn2 Ge3 Sn2 112.269(15) 17 9 ?
Ge3 Ge3 Ge2 106.504(17) 8 9 ?
Sn2 Ge3 Ge2 112.269(15) 17 9 ?
Sn2 Ge3 Ge2 0.00(2) 9 9 ?
Ge3 Ge3 Ge2 106.504(17) 8 17 ?
Sn2 Ge3 Ge2 0.00(2) 17 17 ?
Sn2 Ge3 Ge2 112.269(15) 9 17 ?
Ge2 Ge3 Ge2 112.269(15) 9 17 ?
Ge3 Ge3 Ge2 106.504(17) 8 . ?
Sn2 Ge3 Ge2 112.269(15) 17 . ?
Sn2 Ge3 Ge2 112.269(15) 9 . ?
Ge2 Ge3 Ge2 112.269(15) 9 . ?
Ge2 Ge3 Ge2 112.269(15) 17 . ?
Ge2 Cu1 Sn2 109.251(12) . 21 ?
Ge2 Cu1 Ge2 109.251(12) . 21 ?
Sn2 Cu1 Ge2 0.000(14) 21 21 ?
Ge2 Cu1 Ge2 109.91(2) . 2_565 ?
Sn2 Cu1 Ge2 109.251(12) 21 2_565 ?
Ge2 Cu1 Ge2 109.251(12) 21 2_565 ?
Ge2 Cu1 Sn2 109.91(2) . 2_565 ?
Sn2 Cu1 Sn2 109.251(12) 21 2_565 ?
Ge2 Cu1 Sn2 109.251(12) 21 2_565 ?
Ge2 Cu1 Sn2 0.00(2) 2_565 2_565 ?
Ge2 Cu1 Sn2 109.251(12) . 22_554 ?
Sn2 Cu1 Sn2 109.91(2) 21 22_554 ?
Ge2 Cu1 Sn2 109.91(2) 21 22_554 ?
Ge2 Cu1 Sn2 109.251(12) 2_565 22_554 ?
Sn2 Cu1 Sn2 109.251(12) 2_565 22_554 ?
Ge2 Cu1 Ge2 109.251(12) . 22_554 ?
Sn2 Cu1 Ge2 109.91(2) 21 22_554 ?
Ge2 Cu1 Ge2 109.91(2) 21 22_554 ?
Ge2 Cu1 Ge2 109.251(12) 2_565 22_554 ?
Sn2 Cu1 Ge2 109.251(12) 2_565 22_554 ?
Sn2 Cu1 Ge2 0.000(14) 22_554 22_554 ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              32.94
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    1.222
_refine_diff_density_min   -0.885
_refine_diff_density_rms    0.172
