Orientation Relationship of Intergrowth Al2Fe and Al5Fe2 Intermetallics Determined by Single-Crystal X-ray Diffraction
Liu, Yibo; Fan, Changzeng; Wen, Bin; Xu, Zhefeng; Fu, Ruidong; Zhang, Lifeng; Metals 14 (2024) 337–; doi:10.3390/met14030337

data_1571397
_publ_section_title
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 Orientation Relationship of Intergrowth Al2Fe and Al5Fe2 Intermetallics
 Determined by Single-Crystal X-ray Diffraction
;
_journal_issue                   3
_journal_name_full               Metals
_journal_page_first              337
_journal_paper_doi               10.3390/met14030337
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'Al3.12 Fe1.63'
_chemical_formula_weight         175.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-11-23 # Formatted by publCIF

;
_cell_angle_alpha                87.837(4)
_cell_angle_beta                 74.463(4)
_cell_angle_gamma                83.060(4)
_cell_formula_units_Z            4
_cell_length_a                   4.8569(5)
_cell_length_b                   6.4389(7)
_cell_length_c                   8.7323(10)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.42
_cell_volume                     261.17(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7202
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         2.421
_exptl_absorpt_coefficient_mu    9.803
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            drak
_exptl_crystal_density_diffrn    4.455
_exptl_crystal_description       Lump
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0543
_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^)+5.6782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                907
_reflns_number_total             1210
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {60555ba9-acce-4048-b7e6-86ad8acf89ab}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            Al12.48Fe6.52.cif
_cod_data_source_block           20221017_a
_cod_original_cell_volume        261.18(5)
_cod_database_code               1571397
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              80275
_shelx_hkl_checksum              28011
_publcif_funding_html
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