Experimental and Computational Study of the Lithiation of Ba<sub>8</sub>Al <sub>y</sub>Ge<sub>46- y</sub> Based Type I Germanium Clathrates.
Dopilka, Andrew; Zhao, Ran; Weller, J. Mark; Bobev, Svilen; Peng, Xihong; Chan, Candace K.; ACS applied materials & interfaces 10 (2018) 37981–37993; doi:10.1021/acsami.8b11509

data_4515295
_publ_section_title
;
 Experimental and Computational Study of the Lithiation of
 Ba<sub>8</sub>Al <sub>y</sub>Ge<sub>46- y</sub> Based Type I Germanium
 Clathrates.
;
_journal_issue                   44
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              37981
_journal_page_last               37993
_journal_paper_doi               10.1021/acsami.8b11509
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'Al14.5 Ba8 Ge31.5'
_chemical_formula_weight         3776.51
_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_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                   10.8425(6)
_cell_length_b                   10.8425(6)
_cell_length_c                   10.8425(6)
_cell_measurement_reflns_used    597
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      6.52
_cell_volume                     1274.64(12)
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5046
_diffrn_reflns_theta_full        29.52
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    24.555
_exptl_absorpt_correction_T_max  0.4400
_exptl_absorpt_correction_T_min  0.1566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1645
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00117(12)
_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   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0116P)^2^+2.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                280
_reflns_number_total             348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b11509_si_007.cif
_cod_data_source_block           Al14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pm-3n
_cod_original_formula_sum        'Al14.50 Ba8 Ge31.50'
_cod_database_code               4515295