Structure and Thermoelectric Characterization of AxBa8-xAl14Si31 (A = Sr, Eu) Single Crystals
Cathie L. Condron; Susan M. Kauzlarich; G. S. Nolas; Inorganic Chemistry 46 (2007) 2556–2562; doi:10.1021/ic062115v

data_4307632
_publ_contact_author_name        'Susan M. Kauzlarich'
_publ_section_title
;
Structure and Thermoelectric Characterization of AxBa8-xAl14Si31 (A = Sr,
Eu) Single Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2556
_journal_page_last               2562
_journal_paper_doi               10.1021/ic062115v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Al14.1 Ba7.72 Eu0.28 Si30.64'
_chemical_formula_weight         2343.8083
_chemical_name_common            'Al14.10 Ba7.72 Eu0.28 Si30.64'
_chemical_name_systematic        'Al14.10 Ba7.72 Eu0.28 Si30.64'
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.6306(12)
_cell_length_b                   10.6306(12)
_cell_length_c                   10.6306(12)
_cell_measurement_reflns_used    291
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.71
_cell_volume                     1201.4(2)
_computing_cell_refinement       'Brucker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Brucker SAINT'
_computing_molecular_graphics    'Balls and Sticks 1.48'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1197)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8791
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    7.619
_exptl_absorpt_correction_T_max  .795
_exptl_absorpt_correction_T_min  .639
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.03, (Sheldrick, 2001)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    3.239
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1062.2
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+2.6739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                275
_reflns_number_total             291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062115vsi20061106_115937_1.cif
_cod_data_source_block           final
_cod_original_formula_sum        'Al14.10 Ba7.72 Eu0.28 Si30.64'
_cod_database_code               4307632