Orientation Relationship of the Intergrowth Al13Fe3 and Al13Fe4 Intermetallics Determined by Single-Crystal X-ray Diffraction
Liu, Yibo; Fan, Changzeng; Xu, Zhefeng; Fu, Ruidong; Wen, Bin; Zhang, Lifeng; Metals 14 (2024) 463–; doi:10.3390/met14040463

data_1571553
_publ_section_title
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 Orientation Relationship of the Intergrowth Al13Fe3 and Al13Fe4
 Intermetallics Determined by Single-Crystal X-ray Diffraction
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_journal_issue                   4
_journal_name_full               Metals
_journal_page_first              463
_journal_paper_doi               10.3390/met14040463
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'Al78 Fe18'
_chemical_formula_weight         3109.74
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
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2024-03-26 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   14.5956(9)
_cell_length_b                   14.5956(9)
_cell_length_c                   7.6929(4)
_cell_measurement_reflns_used    5370
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      4.84
_cell_volume                     1419.27(14)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19200
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    5.685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    3.638
_exptl_crystal_description       lump
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+27.4348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                341
_reflns_number_total             367
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {2420c3af-d17b-4e4a-87a4-7f409bf03587}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            Al13Fe3.cif
_cod_data_source_block           Al13Fe3
_cod_original_cell_volume        1419.27(19)
_cod_database_code               1571553
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              80649
_shelx_hkl_checksum              72050
_publcif_funding_html
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