Electronic structure, physical properties and ionic mobility of LiAg2Sn
Zhiyun Wu; Rolf-Dieter Hoffmann; Dirk Johrendt; Bernd D. Mosel; Hellmut Eckert; Rainer Pöttgen; J. Mater. Chem. 13 (2003) 2561–2565; doi:10.1039/b306855m

data_7204711
_publ_section_title
;
 Electronic structure, physical properties and ionic mobility of
 LiAg2Sn
;
_journal_issue                   10
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              2561
_journal_page_last               2565
_journal_paper_doi               10.1039/b306855m
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'Ag2 Li Sn'
_chemical_formula_weight         341.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   6.592(2)
_cell_length_b                   6.592(2)
_cell_length_c                   6.592(2)
_cell_measurement_temperature    293(2)
_cell_volume                     286.45(15)
_computing_cell_refinement       'ENRAF-NONIUS EXPRESS'
_computing_data_collection       'ENRAF-NONIUS EXPRESS'
_computing_data_reduction        'ENRAF-NONIUS MOLEN'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       Omega-2Theta-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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            957
_diffrn_reflns_theta_full        39.63
_diffrn_reflns_theta_max         39.63
_diffrn_reflns_theta_min         5.36
_diffrn_standards_interval_time  7200s
_exptl_absorpt_coefficient_mu    21.8
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   'semiempirical-psi scans'
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    7.92
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.492
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.0007(4)
_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   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         69
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0154
_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^)+(0.0300P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                68
_reflns_number_total             69
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306855m.txt
_cod_data_source_block           225
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        LiAg2Sn
_cod_database_code               7204711