Type-I Clathrates of K7.69(2)Cu2.94(6)Ge43.06(6) and Rb8Ag2.79(4)Ge43.21(4)
Zhang, Hui; Xu, Xuguang; Li, Wei; Mu, Gang; Huang, Fu Qiang; Xie, Xiaoming; RSC Adv.  (2015) –; doi:10.1039/C5RA09382A

data_7220742
_publ_section_title
;
 Type-I Clathrates of K7.69(2)Cu2.94(6)Ge43.06(6) and
 Rb8Ag2.79(4)Ge43.21(4)
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA09382A
_journal_year                    2015
_chemical_formula_moiety         'Cu2.94 Ge43.06, 0.237(K24), 2(K)'
_chemical_formula_sum            'Cu2.94 Ge43.06 K7.69'
_chemical_formula_weight         3614.02
_chemical_name_systematic        'Potassium Copper Germanium'
_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'
_audit_block_doi                 10.5517/cc1j122q
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.70783(3)
_cell_length_b                   10.70783(3)
_cell_length_c                   10.70783(3)
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      1.5
_cell_volume                     1227.734(6)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295.0
_diffrn_measurement_device       'Huber Image Plate Camera G670'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength_wt  1.0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            130
_diffrn_reflns_theta_max         50.4
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    35.921
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.888
_exptl_crystal_description       block
_exptl_crystal_F_000             1609.3
_exptl_crystal_preparation       'thermoelectric properties'
_pd_char_colour                  grey
_pd_char_particle_morphology     powder
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.0578
_pd_proc_ls_prof_wR_expected     0.0237
_pd_proc_ls_prof_wR_factor       0.0933
_pd_spec_mounting                film
_pd_spec_size_axial              0.025
_pd_spec_size_equat              0.025
_pd_spec_size_thick              0.025
_refine_ls_goodness_of_fit_all   1.135(3)
_refine_ls_matrix_type           fullcycle
_refine_ls_number_reflns         130
_refine_ls_R_factor_all          0.0933
_refine_ls_R_Fsqd_factor         0.0334
_refine_ls_R_I_factor            0.0578
_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            c5ra09382a1.cif
_cod_data_source_block           K7.69Cu2.94Ge43.06
_cod_original_cell_volume        1227.735(10)
_cod_original_sg_symbol_Hall     ' -P 4n 2 3 '
_cod_original_formula_sum        'Cu2.94 Ge43.06 K7.69 '
_cod_database_code               7220742