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_4003978
_publ_section_title
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 Mode Crystallography Analysis through the Structural Phase Transition and
 Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
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_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01448
_journal_year                    2021
_chemical_formula_iupac          GaMo4Se8
_chemical_formula_moiety         'Ga Mo4 Se8'
_chemical_formula_structural     GaMo4Se8
_chemical_formula_sum            'Ga Mo4 Se8'
_chemical_formula_weight         1085.16
_chemical_name_common            GaMo4Se8
_chemical_name_systematic        GaMo4Se8
_space_group_IT_number           44
_space_group_name_Hall           'I 2 -2'
_space_group_name_H-M_alt        'I m m 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.21949(19)
_cell_length_b                   7.1560(5)
_cell_length_c                   10.1648(4)
_cell_measurement_temperature    2
_cell_volume                     525.14(4)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FULLPROF
_diffrn_ambient_temperature      2
_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        159.8552
_pd_proc_2theta_range_min        -0.0448
_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        4.0794
_pd_proc_ls_prof_wR_expected     2.6314
_pd_proc_ls_prof_wR_factor       5.5262
_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   2.100
_refine_ls_number_parameters     46
_refine_ls_number_reflns         327
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.9157
_cod_data_source_file            cm1c01448_si_002.cif
_cod_data_source_block           GaMo4Se8_Orth
_cod_original_cell_volume        525.14(5)
_cod_original_formula_sum        'Ga1 Mo4 Se8'
_cod_database_code               4003978
_pd_proc_ls_prof_cr_factor       8.2267
_pd_proc_ls_prof_cwr_factor      9.3918
_pd_proc_ls_prof_cwr_expected    4.4720
_pd_proc_ls_prof_chi2            4.4105
_pd_proc_ls_prof_echi2           4.4193
_publcif_funding_html
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