Structural Mechanism of the Phase Transitions in the Mg−Cu−Mo6S8System Probed by ex Situ Synchrotron X-ray Diffraction
Levi, E.; Mitelman, A.; Aurbach, D.; Brunelli, M.; Chemistry of Materials 19 (2007) 5131–; doi:10.1021/cm0715489

data_4001427
_publ_section_title
;
 Structural Mechanism of the Phase Transitions in the
 Mg&#x2212;Cu&#x2212;Mo6S8System Probed by ex Situ Synchrotron X-ray
 Diffraction
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5131
_journal_paper_doi               10.1021/cm0715489
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'Cu3.06 Mg0.20 Mo18 S24'
_chemical_formula_sum            'Cu3.06 Mg0.2 Mo18 S24'
_chemical_formula_weight         2695.88
_chemical_name_common            'Chevrel phase'
_chemical_name_systematic
;
zinc dihydroxide divanadate dihydrate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            1
_cell_length_a                   9.448(2)
_cell_length_b                   9.448(2)
_cell_length_c                   10.392(2)
_cell_measurement_temperature    300
_cell_volume                     803.4(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  ID31(ESRF)
_diffrn_radiation_monochromator  none
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    5.572
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.00300
_pd_meas_2theta_range_max        57.96000
_pd_meas_2theta_range_min        1.00200
_pd_meas_number_of_points        18987
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        30.00
_pd_proc_2theta_range_min        1.80
_pd_proc_ls_background_function  'polynomial function'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'T-C-H pseudo-Voigt'
_pd_proc_ls_prof_R_factor        6.8622
_pd_proc_ls_prof_wR_expected     23.6382
_pd_proc_ls_prof_wR_factor       8.7051
_pd_spec_mounting                ' powder '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.4856
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.5699
_refine_ls_shift/su_max          0.01
_cod_data_source_file            cm0715489-file002.cif
_cod_data_source_block           Mg0.1Cu1.0Mo6S8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'Cu3.06 Mg0.20 Mo18 S24'
_cod_database_code               4001427