Mode Crystallography Analysis through the Structural Phase Transition and Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
Routledge, Kieran; Vir, Praveen; Cook, Nicholas; Murgatroyd, Philip A. E.; Ahmed, Sheikh J.; Savvin, Stanislav N.; Claridge, John B.; Alaria, Jonathan; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01448

data_4003982
_publ_section_title
;
 Mode Crystallography Analysis through the Structural Phase Transition and
 Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01448
_journal_year                    2021
_chemical_formula_analytical     N/A
_chemical_formula_iupac          GaMo4Se8
_chemical_formula_moiety         'Ga Mo4 Se8'
_chemical_formula_structural     GaMo4Se8
_chemical_formula_sum            'Ga Mo4 Se8'
_chemical_formula_weight         1085.2
_chemical_name_common            GaMo4Se8
_chemical_name_systematic        GaMo4Se8
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   7.21861(4)
_cell_length_b                   7.21861(4)
_cell_length_c                   17.45028(12)
_cell_measurement_temperature    45
_cell_volume                     787.481(8)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FULLPROF
_diffrn_ambient_temperature      45
_diffrn_detector                 '128 He-3 counting tubes'
_diffrn_measurement_device_type  'Two-axis diffractometer'
_diffrn_measurement_method       High-resolution
_diffrn_radiation_monochromator  Germanium
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.59400
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'High-resolution 2-axis diffractometer (D2B)'
_pd_char_colour                  Black
_pd_char_particle_morphology     'fine powder'
_pd_instr_location               'Institut Laue-Langevin (ILL) Grenoble'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.05000
_pd_meas_number_of_points        3199
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.8561
_pd_proc_2theta_range_min        -0.0439
_pd_proc_info_excluded_regions   '146 -160 deg'
_pd_proc_ls_background_function
'Linear intrapolation between a set of background points'
_pd_proc_ls_pref_orient_corr     No
_pd_proc_ls_profile_function
'Thompson-Cox-Hastings pseudo-Voigt (Axial divergence asymmetry)'
_pd_proc_ls_prof_R_factor        4.0052
_pd_proc_ls_prof_wR_expected     2.6292
_pd_proc_ls_prof_wR_factor       5.4000
_pd_proc_wavelength              1.594000
_pd_spec_mounting                Vanadium
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              6
_pd_spec_size_equat              6
_pd_spec_size_thick              5
_refine_ls_goodness_of_fit_all   2.0538
_refine_ls_number_parameters     47
_refine_ls_number_reflns         224
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1685
_cod_data_source_file            cm1c01448_si_006.cif
_cod_data_source_block           GaMo4Se8_rhom
_cod_original_cell_volume        787.481(10)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Ga1 Mo4 Se8'
_cod_database_code               4003982
_pd_proc_ls_prof_cr_factor       8.0472
_pd_proc_ls_prof_cwr_factor      9.1333
_pd_proc_ls_prof_cwr_expected    4.4469
_pd_proc_ls_prof_chi2            4.2183
_pd_proc_ls_prof_echi2           4.2262