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_7720905
_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         'I, 2(Cl2 Zn0.5), H6 N2, H6 N'
_chemical_formula_sum            'Cl4 H12 I N3 Zn'
_chemical_formula_weight         388.20
_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_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-09
_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                   7.1178(5)
_cell_length_b                   16.7739(9)
_cell_length_c                   9.9227(5)
_cell_measurement_reflns_used    7288
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.11
_cell_volume                     1184.70(12)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            11595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.109
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.527
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4975
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.6672.
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    2.176
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0012(2)
_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   1.147
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         778
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      2.047
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0288P)^2^+2.0436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                749
_reflns_number_total             778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00557h2.cif
_cod_data_source_block           nhzncli111
_cod_depositor_comments
'Adding full bibliography for 7720904--7720906.cif.'
_cod_database_code               7720905
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Restrained distances
 N1-H1B_$1 = N1-H1B = N1-H1A = N1-H1C
 0.95 with sigma of 0.02
 N2-H2A = N2-H2B = N2-H2C = N2-H2D
 1.42 with sigma of 0.02
 N2-H2B = N2-H2D = N2-H2A = N2-H2C
 0.95 with sigma of 0.02
 H1B_$1-H1C
 1.55 with sigma of 0.02
 N2-H2D = N2-H2C = N2-H2A
 0.95 with sigma of 0.02
 H2D-H2C
 1.55 with sigma of 0.02
 H2B-H2C
 1.55 with sigma of 0.02
 H2B-H2D
 1.55 with sigma of 0.02
 H2C-H2B
 1.55 with sigma of 0.02
 H2D-H2A
 1.55 with sigma of 0.02
 H2B-N2
 0.95 with sigma of 0.02
 H2B-H2A
 1.55 with sigma of 0.02
 H1C-H1A
 1.55 with sigma of 0.02
 H2A-H2C
 1.55 with sigma of 0.02
 H1B_$1-H1B
 1.55 with sigma of 0.02
 H1B-H1A
 1.55 with sigma of 0.02
 H2A-H2B \\sim H2B-H2C \\sim H2C-H2D \\sim H2D-H2A \\sim H2B-H2D \\sim H2A-H2C
 with sigma of 0.04
 N2-H2A \\sim N2-H2B \\sim N2-H2C \\sim N2-H2D
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
N2 \\sim H2A \\sim H2B \\sim H2C \\sim H2D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 N2, H2A, H2B, H2C, H2D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H1B(0.5) H2A(0.25) H2C(0.25)
;
_shelx_res_checksum              14051
_olex2_submission_special_instructions 'No special instructions were received'