Lithium-Stuffed Diamond Polytype Zn-Tt Structures (Tt = Sn, Ge): The Two Lithium-Zinc-Tetrelides Li3Zn2Sn4 and Li2ZnGe3
Saskia Stegmaier; Thomas F. Fässler; Inorganic Chemistry 52 (2013) 2809–2816; doi:10.1021/ic3011037

data_4334091
_publ_contact_author_address
;Department Chemie
Technische Universit\"at M\"unchen
Lichtenbergstr. 4
85747 Garching
Germany
;
_publ_contact_author_email       thomas.faessler@lrz.tu-muenchen.de
_publ_contact_author_fax         '+49 89 28913186'
_publ_contact_author_name        'Prof. Dr. Thomas F. F\"assler'
_publ_contact_author_phone       '+49 89 28913134'
_publ_section_title
;
 Lithium-Stuffed Diamond Polytype Zn-Tt Structures (Tt = Sn, Ge): The Two
 Lithium-Zinc-Tetrelides Li3Zn2Sn4 and Li2ZnGe3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2809
_journal_page_last               2816
_journal_paper_doi               10.1021/ic3011037
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Li3 Sn4 Zn2'
_chemical_formula_weight         626.32
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif-file'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.5282(2)
_cell_length_b                   4.5282(2)
_cell_length_c                   22.119(2)
_cell_measurement_reflns_used    11060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.13
_cell_measurement_theta_min      10.39
_cell_volume                     392.78(4)
_computing_cell_refinement       'STOE X-AREA (STOE, 2004)'
_computing_data_collection       'STOE X-AREA (STOE, 2004)'
_computing_data_reduction        'STOE X-AREA, STOE X-RED (STOE, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'STOE IPDS 2T imaging plate diffractomter'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0080
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2970
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         5.20
_diffrn_source                   'rotating anode'
_diffrn_source_type              'BRUKER NONIUS FR591'
_exptl_absorpt_coefficient_mu    18.416
_exptl_absorpt_correction_T_max  0.1843
_exptl_absorpt_correction_T_min  0.0852
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'STOE X-RED (crystal shape optimized with STOE X-SHAPE)'
_exptl_crystal_colour            'lustrous dark silver'
_exptl_crystal_density_diffrn    5.296
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0044(5)
_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   1.580
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.580
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0172P)^2^+1.1120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                206
_reflns_number_total             208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3011037_si_002_2.cif
_cod_data_source_block           Li3Zn2Sn4
_cod_database_code               4334091