Spin reorientation and magnetic frustration in Fe<sub>32+<i>δ</i></sub>Ge<sub>35-<i>x</i></sub>Si<sub><i>x</i></sub> with a kagome lattice broken by crystallographic intergrowth.
Khalaniya, Roman A.; Verchenko, Valeriy Yu; Mironov, Andrei V.; Samarin, Alexander N.; Bogach, Alexey V.; Kulchu, Aleksandr N.; Polevik, Alexey O.; Wei, Zheng; Dikarev, Evgeny V.; Stern, Raivo; Shevelkov, Andrei V.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8317–8330; doi:10.1039/d5dt00654f

data_7719016
_publ_section_title
;
 Spin reorientation and magnetic frustration in
 Fe<sub>32+<i>&#x3b4;</i></sub>Ge<sub>35-<i>x</i></sub>Si<sub><i>x</i></sub>
 with a kagome lattice broken by crystallographic intergrowth.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8317
_journal_page_last               8330
_journal_paper_doi               10.1039/d5dt00654f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Fe33.0 Ge30.5 Si4.5'
_chemical_formula_sum            'Fe32.957 Ge30.45 Si4.55'
_chemical_formula_weight         4178.7
_chemical_name_systematic        Fe32.7Ge30Si5
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_creation_method           'Jana2000 Version : 08/11/2007'
_audit_update_record
;
2025-04-13 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   11.85359(3)
_cell_length_b                   11.85359(3)
_cell_length_c                   7.57947(2)
_cell_measurement_temperature    293
_cell_volume                     922.294(4)
_computing_cell_refinement       'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_data_collection       'SPEC (Certified Scientific Software, 2017)'
_computing_molecular_graphics    'VESTA 3 (Momma & Izumi, 2011)'
_computing_publication_material  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_solution    'prior model (Khalaniya et al, 2019)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Si (111) crystal multianalyzer'
_diffrn_detector_type            EIGER
_diffrn_measurement_device_type  ID22
_diffrn_radiation_monochromator  'Si (111) monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.35451
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    5.174
_exptl_absorpt_process_details   '(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    7.52108
_exptl_crystal_F_000             1895
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        37.914
_pd_meas_2theta_range_min        1.002
_pd_meas_number_of_points        18457
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        37.914
_pd_proc_2theta_range_min        1.002
_pd_proc_ls_background_function  '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1228
_pd_proc_ls_prof_wR_expected     0.0775
_pd_proc_ls_prof_wR_factor       0.1523
_refine_diff_density_max         2.7
_refine_diff_density_min         -3.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.97
_refine_ls_number_parameters     72
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0411
_refine_ls_shift/su_mean         0.0023
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0287
_cod_data_source_file            d5dt00654f2.cif
_cod_data_source_block           Fe32p7Ge30Si5
_cod_original_sg_symbol_Hall     '-P 6;-2'
_cod_database_code               7719016