Crystal structure, characterization and thermoelectric properties of the type-I clathrate Ba8−ySryAl14Si32 (0.6≤y≤1.3) prepared by aluminum flux
Roudebush, John H.; Toberer, Eric S.; Hope, Håkon; Jeffrey Snyder, G.; Kauzlarich, Susan M.; Journal of Solid State Chemistry 184 (2011) 1176–1185; doi:10.1016/j.jssc.2011.02.027

data_1563265
_publ_section_title
;
 Crystal structure, characterization and thermoelectric properties of the
 type-I clathrate Ba8&#x2212;ySryAl14Si32 (0.6&#x2264;y&#x2264;1.3)
 prepared by aluminum flux
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1176
_journal_page_last               1185
_journal_paper_doi               10.1016/j.jssc.2011.02.027
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'Al14.22 Ba7.36 Si31.78 Sr0.6'
_chemical_formula_weight         2339.75
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_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                   10.6040(4)
_cell_length_b                   10.6040(4)
_cell_length_c                   10.6040(4)
_cell_measurement_reflns_used    3380
_cell_measurement_temperature    12.0(5)
_cell_measurement_theta_max      32.95
_cell_measurement_theta_min      3.85
_cell_volume                     1192.36(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      12.0(5)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7054
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    7.720
_exptl_absorpt_correction_T_max  0.5499
_exptl_absorpt_correction_T_min  0.4502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, G. M. SADABS; 1999.)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1065
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00131(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0038P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                409
_reflns_number_total             437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1176.cif
_cod_data_source_block           hh498
_cod_original_cell_volume        1192.37(14)
_cod_original_sg_symbol_Hall     -P4n23
_cod_original_sg_symbol_H-M      Pm-3n
_cod_original_formula_sum        'Al14.22 Ba7.36 Si31.78 Sr0.60'
_cod_database_code               1563265