Synthesis, Structure, Thermoelectric Properties, and Band Gaps of Alkali Metal Containing Type I Clathrates: A8Ga8Si38(A = K, Rb, Cs) and K8Al8Si38
Sui, Fan; He, Hua; Bobev, Svilen; Zhao, Jing; Osterloh, Frank E.; Kauzlarich, Susan M.; Chemistry of Materials 27 (2015) 2812–; doi:10.1021/cm504436v

data_4002196
_publ_section_title
;
 Synthesis, Structure, Thermoelectric Properties, and Band Gaps of Alkali
 Metal Containing Type I Clathrates: A8Ga8Si38(A = K, Rb, Cs) and
 K8Al8Si38
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2812
_journal_paper_doi               10.1021/cm504436v
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'Ga8.3 K8 Si37.3'
_chemical_formula_weight         1939.23
_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                   10.4270(3)
_cell_length_b                   10.4270(3)
_cell_length_c                   10.4270(3)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      4.37
_cell_volume                     1133.65(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8424
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    6.593
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0155
_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^)+(0.0217P)^2^+0.0309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                233
_reflns_number_total             274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm504436v_si_002.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4002196--4002198.cif.
;
_cod_original_sg_symbol_H-M      Pm-3n
_cod_original_formula_sum        'Ga8.30 K8 Si37.30'
_cod_database_code               4002196