Experimental and Theoretical Studies of Elemental Site Preferences in Quasicrystalline Approximants (R-Phases) within the Li-Mg-Zn-Al System
Chi-Shen Lee; Gordon J. Miller; Inorganic Chemistry 40 (2001) 338–345; doi:10.1021/ic0008363

data_4319176
_publ_contact_author_address
;
Department of Chemistry
Iowa State University
Ames, Iowa 50011
USA
;
_publ_contact_author_email       gmiller@iastate.edu
_publ_contact_author_name        'Gordon J. Miller'
_publ_section_title
;
 Experimental and Theoretical Studies of Elemental Site Preferences in
 Quasicrystalline Approximants (R-Phases) within the Li-Mg-Zn-Al System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              338
_journal_page_last               345
_journal_paper_doi               10.1021/ic0008363
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Al51.29 Li52 Zn56.71'
_chemical_formula_weight         5451.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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            1
_cell_length_a                   13.9324(14)
_cell_length_b                   13.9324(14)
_cell_length_c                   13.9324(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2704.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5142
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    12.727
_exptl_crystal_density_diffrn    3.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2524
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00020(3)
_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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                551
_reflns_number_total             661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0008363_1.cif
_cod_data_source_block           9
_cod_database_code               4319176