Phase Equilibria in Aluminium–Ruthenium–Silicon System near 1200 Kelvin
Kitahara, Koichi; Takakura, Hiroyuki; Iwasaki, Yutaka; Kimura, Kaoru; Materials Transactions 65 (2024) 18–26; doi:10.2320/matertrans.MT-M2023128

data_1570596
_publ_section_title
;
 Phase Equilibria in Aluminium--Ruthenium--Silicon System near 1200 Kelvin
;
_journal_issue                   1
_journal_name_full               'Materials Transactions'
_journal_page_first              18
_journal_page_last               26
_journal_paper_doi               10.2320/matertrans.MT-M2023128
_journal_volume                  65
_journal_year                    2024
_chemical_formula_iupac          '\\sim Ru23 (Al0.9 Si0.1)97'
_chemical_formula_moiety         'Al85.85 Ru23 Si11.10'
_chemical_formula_sum            'Al85.85 Ru23 Si11.1'
_chemical_formula_weight         4952.78
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.62636(7)
_cell_length_b                   12.62636(7)
_cell_length_c                   26.70599(16)
_cell_measurement_reflns_used    98962
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      38.2050
_cell_measurement_theta_min      1.9900
_cell_volume                     3687.19(4)
_computing_cell_refinement
'CrysAlisPro 1.171.42.84a (Matsumoto <i>et al.</i>, 2021)'
_computing_data_collection
'CrysAlisPro 1.171.42.84a (Matsumoto <i>et al.</i>, 2021)'
_computing_data_reduction
'CrysAlisPro 1.171.42.84a (Matsumoto <i>et al.</i>, 2021)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      300(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0066
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            191004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.090
_diffrn_reflns_theta_min         1.862
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.794
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro 1.171.42.84a (Matsumoto <i>et al.</i>, 2021)'
_exptl_crystal_colour            'metallic dark silver'
_exptl_crystal_density_diffrn    4.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4520.93
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.000158(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0063P)^2^+3.1672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0246
_refine_ls_wR_factor_ref         0.0250
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3550
_reflns_number_total             3732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            chip_asrs05a001_a.checkcif.cif
_cod_data_source_block           asr-s05a001
_cod_original_cell_volume        3687.19(5)
_cod_original_formula_sum        'Al85.85 Ru23 Si11.10'
_cod_database_code               1570596
_shelx_shelxl_version_number     2019/3
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.42.84a (Matsumoto <i>et al.</i>, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.932
_oxdiff_exptl_absorpt_empirical_full_max 1.097
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              27311
_shelx_hkl_checksum              18655