# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

data_global
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

#------------------ SUBMISSION DETAILS --------------------------------------#

_publ_contact_author_name          "Prof. Yuri Grin"
_publ_contact_author_address       "Nöthnitzer Strasse 40, 01187 Dresden"
_publ_contact_author_email         "grin@cpfs.mpg.de"
_publ_contact_author_phone         "0351/46464000"
_publ_requested_journal            "Dalton Transactions"

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date              2015/02/15
_audit_creation_method            'WinCSD program'

data_Ba8Al6.9Si39.1

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum             'Ba8 Al6.9 Si39.1'
_chemical_formula_weight          2382.9

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba    Ba        8.00    -.281    2.297 International_Tables_Vol_IV_Table_2.3.1
Al    Al        6.00     .065     .052 International_Tables_Vol_IV_Table_2.3.1
Si    Si       40.00     .083     .071 International_Tables_Vol_IV_Table_2.3.1

#------------------ UNIT CELL INFORMATION -----------------------------------#

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

_symmetry_cell_setting            cubic
_symmetry_space_group_name_H-M    'P m -3 n'

_cell_length_a                    10.4645(2)
_cell_length_b                    10.4645(2)
_cell_length_c                    10.4645(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1145.92(7)
_cell_formula_units_Z             1


#Unit cell parameters were determined by X-ray powder diffraction with LaB6 as internal standard.#

_cell_measurement_temperature          295.0
_cell_measurement_reflns_used          51
_cell_measurement_theta_min            2.5
_cell_measurement_theta_max            50



#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description        'rod-like'
_exptl_crystal_colour             'grey'
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.03
_exptl_crystal_size_min           0.03
_chemical_formula_analytical      'Ba8.05(1) Al6.88(2) Si39.07(2)'
_exptl_crystal_size_rad           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.45
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1085.1
_exptl_absorpt_coefficient_mu     8.09




#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature             295
_diffrn_source_power                    1.7
_diffrn_source_voltage                  50.0
_diffrn_source_current                  34.0
_diffrn_radiation_wavelength            0.71075
_diffrn_radiation_type                  MoK\a
_diffrn_source                          'Sealed Tube'
_diffrn_radiation_monochromator         'Graphite Monochromator'
_diffrn_measurement_specimen_support    'Fiber'
_diffrn_detector                        'CCD'
_diffrn_measurement_device
;
AFC7: Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean        28.5714
_diffrn_measurement_method              'profile data from φ-scans'
_diffrn_reflns_av_unetI/netI            0.017
_diffrn_reflns_theta_full               33.6
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full    0.988
_diffrn_reflns_theta_min                1.9
_diffrn_reflns_theta_max                33.6
_diffrn_reflns_limit_h_min              -13
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -12
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -15
_diffrn_reflns_limit_l_max              12
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -180.0000 - 180.0000
	     Image width: 0.6000
	        Exp time: 35.0000
	   Rotation axis: Phi
	           Omega: -25.0000
	           Kappa: -30.0000
	             Phi: 0.0000
	             XTD: 48.2600
	          2theta: -28.0000

;
_diffrn_orient_matrix_UB_11             -0.049730
_diffrn_orient_matrix_UB_12             -0.051437
_diffrn_orient_matrix_UB_13             -0.063376
_diffrn_orient_matrix_UB_21             -0.053776
_diffrn_orient_matrix_UB_22             0.076476
_diffrn_orient_matrix_UB_23             -0.019872
_diffrn_orient_matrix_UB_31             0.061403
_diffrn_orient_matrix_UB_32             0.025318
_diffrn_orient_matrix_UB_33             -0.068731
_diffrn_orient_matrix_type              'd*Trek'



_diffrn_reflns_number             10322
_diffrn_reflns_av_R_equivalents   0.0404
_diffrn_reflns_av_sigmaI/netI     0.0129


_reflns_number_total              9272
_reflns_number_gt                 7422
_reflns_threshold_expression     'Fₒ > 4σ(Fₒ)'

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection        ?
_computing_cell_refinement        'WinCSD'
_computing_data_reduction         'WinCSD'
_computing_structure_solution     'WinCSD'
_computing_structure_refinement   'WinCSD'
_computing_molecular_graphics     ?
_computing_publication_material   'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
#Pecharsky, V.K., Baumgartner, B., Wolfel, E.
#(1993) Materials Science Forum, v.133-136, 335-340

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details
; ?
;

_refine_ls_structure_factor_coef  Inet
_refine_ls_matrix_type            fullcycle

_refine_ls_weighting_scheme       unit
_refine_ls_weighting_details      unit
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details  ?
_refine_ls_abs_structure_Flack    ?
_refine_ls_number_reflns          424
_refine_ls_number_parameters      15
_refine_ls_number_restraints      ?
_refine_ls_number_constraints     ?
_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?
_refine_ls_shift/esd_max          ?
_refine_ls_shift/esd_mean         ?

_refine_ls_R_factor_all           0.0384
_refine_ls_R_factor_gt            0.0379
_refine_ls_wR_factor_all          0.0692
_refine_ls_wR_factor_ref          0.0677
_refine_ls_goodness_of_fit_ref    3.05


#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Ba1  Ba  0          0          0          Uani 0.0107(2) 2        1.0
Ba2  Ba  0.25       0.5        0          Uani 0.0209(2) 6        1.0
Al1  Al  0.25       0          0.5        Uani 0.0091(7) 6        0.95
Si1  Si  0.25       0          0.5        Uani 0.0091(7) 6        0.05
Si2  Si  0.1850(1)  0.1850     0.1850     Uani 0.0100(2) 16       1.0
Si3  Si  0          0.3023(2)  0.1169(2)  Uani 0.0103(4) 24       0.95
Al3  Al  0          0.3023(2)  0.1169(2)  Uani 0.0103(4) 24       0.05


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1   0.0107(2)   0.0107(2)   0.0107(2)   0           0           0 
Ba2   0.0168(4)   0.0229(3)   0.0229(3)   0           0           0 
Al1   0.0090(14)  0.0091(9)   0.0091(9)   0           0           0 
Si2   0.0100(3)   0.0100(3)   0.0100(3)  -0.0012(3)  -0.0012(3)  -0.0012(3)
Si3   0.0105(6)   0.0104(6)   0.0101(7)   0           0          -0.0009(5)

