Synthesis and structures of type-I clathrates: Rb6Na2Ge44.89(1), Cs6Na2Zn4Ge42 and Cs6.40(1)Na1.60(1)Ga8Ge38
Zhang, Hui; Mu, Gang; Huang, Fuqiang; Xie, Xiaoming; Journal of Solid State Chemistry 242 (2016) 155–161; doi:10.1016/j.jssc.2016.07.024

data_1561389
_publ_section_title
;
 Synthesis and structures of type-I clathrates: Rb6Na2Ge44.89(1),
 Cs6Na2Zn4Ge42 and Cs6.40(1)Na1.60(1)Ga8Ge38
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              155
_journal_page_last               161
_journal_paper_doi               10.1016/j.jssc.2016.07.024
_journal_volume                  242
_journal_year                    2016
_chemical_formula_moiety         '0.206(Ge23), Cs0.20, Ga, 0.2(Na)'
_chemical_formula_sum            'Cs0.8 Ga Ge4.75 Na0.2'
_chemical_formula_weight         525.54
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.79726(5)
_cell_length_b                   10.79726(5)
_cell_length_c                   10.79726(5)
_cell_measurement_temperature    298.0
_cell_volume                     1258.753(10)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      298.0
_diffrn_measurement_device_type  'Huber Image Plate  G670'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_theta_max         50.4
_diffrn_reflns_theta_min         5
_exptl_absorpt_coefficient_mu    65.030
_exptl_crystal_density_diffrn    5.546
_exptl_crystal_F_000             1833.6
_pd_char_colour                  grey
_pd_char_particle_morphology     powder
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.0961
_pd_proc_ls_prof_wR_expected     0.0110
_pd_proc_ls_prof_wR_factor       0.1139
_pd_spec_mounting                'packed powder pellet'
_pd_spec_size_axial              0.025
_pd_spec_size_equat              0.025
_pd_spec_size_thick              0.025
_refine_ls_goodness_of_fit_all   0.38193(1)
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     0
_refine_ls_number_reflns         0
_refine_ls_R_factor_all          0.0467
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            JSSC-2016-242-155.cif
_cod_data_source_block           Cs6.4Na1.6Ga8Ge38
_cod_original_cell_volume        1258.754(17)
_cod_original_sg_symbol_Hall     '-P 4n 2 3 '
_cod_original_formula_sum        'Cs0.80 Ga Ge4.75 Na0.20'
_cod_database_code               1561389