Completing the triad: synthesis, structure and magnetic properties of kagome metals Ti3Mn3Sn4Ga and Hf3Mn3Sn4Ga
Khalaniya, Roman A.; Lyssenko, Konstantin; Shakhmukhametova, Iasmin; Shuyev, Nikita; Mironov, Andrey V.; Kulchu, Aleksandr; Polevik, Alexey O.; Samarin, Alexander N.; Bogach, Alexey; Shevelkov, Andrei V.; Dalton Transactions  (2026) –; doi:10.1039/D6DT00557H

data_7720904
_publ_section_title
;
 Completing the triad: synthesis, structure, and magnetic properties of
 kagome metals Ti<sub>3</sub>Mn<sub>3</sub>Sn<sub>4</sub>Ga and
 Hf<sub>3</sub>Mn<sub>3</sub>Sn<sub>4</sub>Ga.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8008
_journal_page_last               8015
_journal_paper_doi               10.1039/d6dt00557h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Cl4 I K3 Zn'
_chemical_formula_sum            'Cl4 I K3 Zn'
_chemical_formula_weight         451.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2026-02-04 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0381(4)
_cell_length_b                   16.4906(13)
_cell_length_c                   9.6952(6)
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.47
_cell_volume                     1125.25(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12218
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.470
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.915
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.7775.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00126(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0103P)^2^+0.6789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0281
_refine_ls_wR_factor_ref         0.0283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                716
_reflns_number_total             745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00557h2.cif
_cod_data_source_block           kzncli111
_cod_depositor_comments
'Adding full bibliography for 7720904--7720906.cif.'
_cod_database_code               7720904
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.545
_shelx_estimated_absorpt_t_min   0.517
_olex2_refinement_description
;
;
_shelx_res_checksum              88075
_olex2_submission_special_instructions 'No special instructions were received'