Development of an Icosahedral Quasicrystal and Two Approximants in the Ca-Au-Sn System: Syntheses and Structural Analyses
Qisheng Lin; John D. Corbett; Inorganic Chemistry 49 (2010) 10436–10444; doi:10.1021/ic101356n

data_4317015
_publ_contact_author_address
;Dept. of Chem.
Iowa State University
Ames, IA, 50011
;
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_section_title
;
 Development of an Icosahedral Quasicrystal and Two Approximants in the
 Ca-Au-Sn System: Syntheses and Structural Analyses
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10436
_journal_page_last               10444
_journal_paper_doi               10.1021/ic101356n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Au377.68 Ca104 Sn230.29'
_chemical_formula_sum            'Au47.2 Ca13 Sn28.1'
_chemical_formula_weight         13153.05
_chemical_name_systematic
' ?                                                                            '
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.444(1)
_cell_length_b                   24.444(1)
_cell_length_c                   24.444(1)
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.44
_cell_volume                     14605.5(10)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_sigmaI/netI    0.1363
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            124012
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    104.687
_exptl_absorpt_correction_T_max  0.123
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-shape
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    11.963
_exptl_crystal_description       irregular
_exptl_crystal_F_000             43150
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.11
_refine_diff_density_min         -2.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.11
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3240
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0002
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                1202
_reflns_number_total             6046
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic101356n_si_002_2.cif
_cod_data_source_block           crystal_2
_cod_original_formula_sum        'Au47.20 Ca13 Sn28.10'
_cod_database_code               4317015