Phase Range of the Type-I Clathrate Sr8AlxSi46-x and Crystal Structure of Sr8Al10Si36
John H. Roudebush; Naohito Tsujii; Antonio Hurtando; Håkon Hope; Yuri Grin; Susan M. Kauzlarich; Inorganic Chemistry 51 (2012) 4161–4169; doi:10.1021/ic2024814

data_4328786
_publ_section_title
;
 Phase Range of the Type-I Clathrate Sr8AlxSi46-x and Crystal Structure of
 Sr8Al10Si36
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4161
_journal_page_last               4169
_journal_paper_doi               10.1021/ic2024814
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Al9.98 Ba7.96 Si35.95'
_chemical_formula_weight         2377.06
_chemical_name_systematic
; 
 ? 
;
_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                   10.51480(10)
_cell_length_b                   10.51480(10)
_cell_length_c                   10.51480(10)
_cell_measurement_reflns_used    15519
_cell_measurement_temperature    90
_cell_measurement_theta_max      52.01
_cell_measurement_theta_min      2.74
_cell_volume                     1162.527(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    0.0321
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30266
_diffrn_reflns_theta_full        49.09
_diffrn_reflns_theta_max         49.09
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    7.796
_exptl_absorpt_correction_T_max  0.4522
_exptl_absorpt_correction_T_min  0.3595
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Sheldrick, G. M. SADABS; 1999.)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    3.395
_exptl_crystal_description       Block
_exptl_crystal_F_000             1081
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         30266
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0094P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                25315
_reflns_number_total             30266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024814_si_002_2.cif
_cod_data_source_block           jhr214
_cod_original_sg_symbol_Hall     -P4n23
_cod_database_code               4328786